NEUTRONS The Institut Laue-Langevin FOR SCIENCE

The Institut Laue-Langevin (ILL) is an international research centre where The ILL was founded to provide scientific communities in its member neutrons are used to probe the microscopic structure and dynamics of a countries with a unique flux of slow neutrons and a matching suite of broad range of materials from the molecular, atomic and nuclear point experimental facilities (some 40 instruments) for use in fields as varied of view. The ILL is owned and operated by three founding countries as solid-state physics, materials science, chemistry, the biosciences and - France, Germany and the United Kingdom. the earth sciences as well as nuclear physics and engineering. The three Associate countries contributed a total of 58 M€ to the Institute in 2007, a sum enhanced by significant contributions from the … an exceptional centre of excellence and a fine ILL’s Scientific Member countries, Austria, Belgium, the Czech Republic, Hungary, Italy, Poland, Spain, Sweden and Switzerland. ILL’s overall example of successful co-operation in Europe budget in 2007 amounted to approximately 75 M€. The Institute has ever since been an exceptional centre of excellence and a fine example of successful co-operation in Europe, a prototype of the European Research Area. It operates the most intense neutron source in the world. About 2000 visiting scientists, performing a total of 750 experiments each year and the output in high impact journals, bear witness to the scientific success of the facility.

002 Annual Report 2007 003 We thank everyone who contributed to the production of this report

Editors: Giovanna Cicognani and Andrew Harrison Production team: Katja Jenkins, Marco Civelli, Pascale Deen, Emmanuel Farhi, Péter Falus, Monica Jimenez, Ulli Koester, Marie-Hélène Lemée-Cailleau, Stéphane Rols, Anne Stunault, Susana Teixeira Design and Typesetting: Synthèse ECA - Patrick Feuillye Tel: +33(0)4 76 90 02 73 - Fax: +33 (0)4 76 04 95 92 Photography: by ILL and Artechnique - [email protected] Printing: Imprimerie Pont de Claix Further copies can be obtained from: Institut Laue-Langevin Scientific Coordination Office (SCO) BP 156 - F-38042 Grenoble Cedex 9 (France) Tel: +33 (0)4 76 20 72 40 - Fax: +33 (0)4 76 48 39 06 email: [email protected] - web: www.ill.eu ILL Chronicle 2007

Founded on 19 January 1967 by the signing of a convention between the governments 17 January of the French Republic and the Federal Republic of Germany, the ILL celebrates its 40th anniversary. Meeting of an instrument subcommittee to discuss the proposed high flux diffractometer 1 February DRACULA. Meeting of an instrument subcommittee to discuss the status of the IN16B project. 2 February Outdoor meeting of ILL management and ILL’s Heads of Service. 9 February Science on Stage Festival. 2-6 April ILL and ESRF welcome Commissioner Janez Poto8nik. 5 April ILL PhD students Clip session. 13 April Arrival of Oliver Zimmer to succeed Hans Börner as the new Head of Nuclear 15 April and Particle Physics group. Meeting of the ILL Scientific Council and its Subcommittees. 17-20 April Meeting of the Subcommittee on Administrative Questions (SAQ). 26-27 April Meeting of the Steering Committee. 14-15 June ILL invites its staff members and their families to an Open Day. 16 June Signing of the new contract between the Swedish Research Council and the ILL. 1 July Kick-off of the second phase (‘M1’) of the ILL Millennium Programme. 10 July A symposium marks the retirement of Hans Börner, Nuclear and Particle Physics group leader. 27 August Visit of Mr Pascal Couchepin, Vice-president of the Swiss Confederation 10 September and Head of the Federal Department of Home Affairs. Visit of the Audit Commission. 10-14 September Following a leak on the helium circuit of the cold source’s compressor, 12 September the reactor was automatically shut down. It was restarted on 13 September. Christian Vettier leaves the ILL after 8 years as the Head of Science Division. 20 September Outdoor meeting of ILL management and ILL’s Heads of Service. 21 September Welcome to Dr. José Luis Martinez, new Deputy Director and Head of the Project and 1 October Techniques Division. Andrew Harrison becomes the new Head of Science Division. First meeting of the newly installed Project Management Committee 1 October for a discussion of the new instrument and infrastructure projects of the M1 phase. The reactor had to be shut down 12 days before schedule due to a minor defect 5 October in the fuel element. French Science Festival week: the ILL and the ESRF manned a common 5-7 October exhibition stand in the centre of Grenoble. Final Groupe Permanent visit. 11 October Meeting of experts on small-angle neutron scattering to discuss 19 October the design of ILL’s 3rd SANS instrument D33. Meeting of the Subcommittee on Administrative Questions (SAQ). 25-26 October Meeting of the ILL Scientific Council and its Subcommittees. 6-9 November A workshop is organised in Madrid to celebrate the 20th Anniversary 28 November of Spain becoming a scientific member of the ILL. Meeting of the Steering Committee. 29-30 November NOMAD review. 12-13 December Publications NEUTRONS FOR SCIENCE

Biology

Arnaudov L.N., De Vries R., Cohen Stuart M.A. Time-resolved small-angle neutron scattering during heat-induced fibril formation from bovine -lactoglobulin. Journal of Chemical Physics 124, 084701-1-084701-6 (2006)

Balog E., Smith J.C., Perahia D. Conformational heterogeneity and low-frequency vibrational modes of proteins. Physical Chemistry - Chemical Physics 8, 5543-5548 (2006)

Blakeley M,Gilboa A.J.K., Habash J., Helliwell J.R., Myles D., Raftery J. Neutron protein crystallography: Technical aspects and some case studies at current capabilities and beyond. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 63-72

Callow P., Sukhodub A., Taylor J.E., Kneale G.G. Shape and subunit organisation of the DNA methyltransferase M.AhdI by small-angle neutron scattering. Journal of Molecular Biology 369, 177-185 (2007)

Cárdenas M., Arnebrant T., Rennie A., Fragneto G., Thomas R.K., Lindh L. Human saliva forms a complex film structure on alumina surfaces. Biomacromolecules 8, 65-69 (2007)

Cavalcanti L.P., Haas A., Bordallo H.N., Konovalov O., Gutberlet T., Fragneto G. In situ X-ray and neutron diffraction study of lipid membrane swelling. European Physical Journal Special Topics 141, 217-221 (2007)

Collins K.D., Neilson G.W., Enderby J.E. Ions in water: Characterizing the forces that control chemical processes and biological structure. Biophysical Chemistry 128, 95-104 (2007)

Di Costanzo L., Moulin M., Haertlein M., Meilleur F., Christianson D.W. Expression, purification, assay, and crystal structure of perdeuterated human arginase I. Archives of Biochemistry and Biophysics 465, 82-89 (2007)

Doster W. Brownian oscillator analysis of molecular motions in biomolecules. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 461-483

Fitter J. Conformational dynamics measured with proteins in solution. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 399-418

Forsyth V.T., Parrot I.M. High-angle neutron fiber diffraction in the study of biological systems. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 85-105

Gabel F., Bellissent-Funel M.C. C-phycocyanin hydration water dynamics in the presence of trehalose: An incoherent elastic neutron scattering study at different energy resolutions. Biophysical Journal 92, 4054-4063 (2007)

Gerard F.C.A., de Almeida Ribeiro E., Albertini A.A.V., Gutsche I., Zaccaï G., Ruigrok R.W.H., Jamin M. Unphosphorylated Rhabdoviridae phosphoproteins form elongated dimers in solution. Biochemistry 46, 10328-10338 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Biology (2)

Hasegawa Y., Loidl R., Badurek G., Filipp S., Klepp J., Rauch H. Evidence for entanglement and full tomographic analysis of Bell states in a single-neutron system. Physical Review A 76, 052108-1-052108-6 (2007)

Kneller G.R., Calandrini V. Estimating the influence of finite instrumental resolution on elastic neutron scattering intensities from proteins. Journal of Chemical Physics 126, 125107-1-125107-8 (2007)

Krueger J.K., Wignall G.D. Small-angle neutron scattering from biological molecules. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 127-160

Lechner R.E., Longeville S. Quasielastic neutron scattering in biology, Part I: Methods. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 309-354

Lechner R.E., Longeville S. Quasielastic neutron scattering in biology, Part II: Applications. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 355-397

Lehnert U., Weik M. Relating protein dynamics to function and structure: The purple membrane. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 419-434

Middendorf H.D. Biomolecular spectroscopy using pulsed-source instruments. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 435-460

Niimura N. Neutron protein crystallography: Hydrogen and hydration in proteins. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 43-62

Niimura N., Arai S., Kurihara K., Chatake T., Tanaka I., Bau R. Recent results on hydrogen and hydration in biology studied by neutron macromolecular crystallography. Cellular and Molecular Life Sciences 63, 285-300 (2006)

Paciaroni A., Casciola M., Cornicchi E., Marconi M., Onori G., Donnadio A., Sganappa M., De Francesco A. Low-frequency dynamics of water absorbed in Nafion membranes as a function of temperature. Philosophical Magazine 87, 477-483 (2007)

Perrin J.C., Lyonnard S., Volino F. Quasielastic neutron scattering study of water dynamics in hydrated nafion membranes. Journal of Physical Chemistry C 111, 3393-3404 (2007)

Regini J.W., Grossmann J.G., Timmins P., Harding J.J., Quantock A.J., Hodson S.A., Elliott G.F. X-ray- and neutron-scattering studies of - crystallin and evidence that the target protein sits in the fenestrations of the - crystallin shell. Investigative Ophtalmology and Visual Science 48, 2695-2700 (2007)

Rheinstädter M.C., Seydel T., Salditt T. Nanosecond molecular relaxations in lipid bilayers studied by high energy-resolution neutron scattering and in situ diffraction. Physical Review E 75, 011907-1-011907-5 (2007)

Roessle M.W., May R.P. Structure and kinetics of proteins observed by small angle neutron scattering. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 187-204

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Biology (3)

Saldiit T., Rheinstädter M.C. Structure and dynamics of model membrane systems probed by elastic and inelastic neutron scattering. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 503-530

Sokolov A.P., Gregory R.B. Internal dynamics of proteins and DNA: Analogy to glass-forming systems. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 485-502

Tarek M., Tobias D.J. Subnanosecond dynamics of proteins in solution: MD simulations and inelastic neutron scattering. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 531-548

Tehei M., Franzetti B., Wood K., Gabel F., Fabiani E., Jasnin M., Zamponi M., Oesterhelt D., Zaccaï G., Ginzburg M., Ginzburg B.Z. Neutron scattering reveals extremely slow cell water in a Dead Sea organism. Proceedings of the National Academy of Sciences of the USA 104, 766-771 (2007)

Tehei M., Zaccaï G. Adaptation to high temperatures through macromolecular dynamics by neutron scattering. FEBS Journal 274, 4034-4043 (2007)

Timmins P. Detergent binding in membrane protein crystals by neutron crystallography. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 73-83

Wacklin H.P., Tiberg F., Fragneto G., Thomas R.K. Distribution of reaction products in phospholipase

A2 hydrolysis. Biochimica et Biophysica Acta 1768, 1036-1049 (2007)

Wilson C.C., Myles D.A. Single crystal neutron diffraction and protein crystallography. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 21-42

Wood K., Plazanet M., Gabel F., Kessler B., Oesterhelt D., Tobias D.J., Zaccaï G., Weik M. Coupling of protein and hydration-water dynamics in biological membranes. Proceedings of the National Academy of Sciences of the USA 104, 18049-18054 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Chemistry

Adkin J.J., Hayward M.A. BaMnO3- x revisited: A structural and magnetic study. Chemistry of Materials 19, 755-762 (2007)

Albinati A., Calderazzo F., Marchetti F., Mason S.A., Melai B., Pampaloni G., Rizzato S. A trinuclear anionic trifluoroacetato derivative of iron(II) containing a central O(± I) ligand. Inorganic Chemistry Communications 10, 902-905 (2007)

Alonso J.A., Martínez-Lope M.J., Aguadero A., Daza L. Neutron powder diffraction as a characteriza- tion tool of solid oxide fuel cell materials. Progress in Solid State Chemistry 36, 134-150 (2007)

Armstrong J.A., Weller M.T. Structural observation of photochromism. Chemical Communications, 1094-1096 (2006)

Auinger M., Gritzner G., Bertrand C., Galez P., Soubeyroux J.L. Formation pathways in the synthesis and properties of (Tl0.5 Pb0.5)(Sr0.9 Ba0.1)2Ca2 Cu3 Oz and (Tl0.5Pb0.5) (Sr0.8Ba0.2)2Ca2 Cu3 Oz-1223 super- conductors. Superconductor Science and Technology 20, 704-708 (2007)

Barré M., Crosnier-Lopez M.P., Le Berre F., Suard E., Fourquet J.L. Synthesis and structural study of a new NASICON-type solid solution: Li1- x Lax/3 Zr2 (PO4)3. Journal of Solid State Chemistry 180, 1011-1019 (2007)

Battle P.D., Grandjean F., Long G.J., Oldham S.E. The influence of chemical composition on the magnetic properties of Fe1.5±x Cox Rh0.5 Mo3 N (0≤x≤1.5). Journal of Materials Chemistry 17, 4785-4796 (2007)

Brayshaw S.K., Harrison A., McIndoe J.S., Marken F., Raithby P.R., Warren J.E., Weller A.S. F Sequential reduction of high hydride count octahedral rhodium clusters [Rh6 (PR3)6 H12] [BAr 4]2: Redox-switchable hydrogen storage. Journal of the American Chemical Society 129, 1793-1804 (2007)

Carelli C., Higgins A.M., Jones R.A.L., Sferrazza M. Early-stage roughening of the polymer-polymer interface approaching the glass transition temperature by real-time neutron reflection. Physical Review E 73, 061804-1-061804-6 (2006)

Carelli C., Young R.N., Jones R.A.L., Sferrazza M. Chain length effects on confined polymer/polymer interfaces. Europhysics Letters 75, 274-280 (2006)

Casas-Cabanas M., Canales-Vázquez J., Rodríguez-Carvajal J., Palacín M.R. Deciphering the structural transformations during nickel oxyhydroxide electrode operation. Journal of the American Chemical Society 129, 5840-5842 (2007)

Casas-Cabanas M., Rodríguez-Carvajal J., Canales-Vázquez J., Palacín M.R. New insights on the microstructural characterisation of nickel hydroxides and correlation with electrochemical properties. Journal of Materials Chemistry 16, 2925-2939 (2006)

Casey P.S., Barker D., Hayward M.A. Charge and structural ordering in the brownmillerite phases:

La1-x Sr x MnO2.5 (0.2 < x <0.4). Journal of Solid State Chemistry 179, 1375-1382 (2006)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Chemistry (2)

Challet S., Latroche M., Heurtaux F. Hydrogenation properties and crystal structure of the single BCC

(Ti0.355V0.645)100 - x M x alloys with M = Mn, Fe, Co, Ni (x = 7, 14 and 21). Journal of Alloys and Compounds 439, 294-301 (2007)

Charlet L., Scheinost A.C., Tournassat C., Grenèche J.M., Géhin A., Fernández-Martínez A., Coudert S., Tisserand D., Brendle J. Electron transfer at the mineral/water interface: Selenium reduction by ferrous iron sorbed on clay. Geochimica et Cosmochimica Acta 71, 5731-5749 (2007)

Chrissopoulou K., Anastasiadis S.H., Giannelis E.P., Frick B. Quasielastic neutron scattering of poly(methyl phenyl siloxane) in the bulk and under severe confinement. Journal of Chemical Physics 127, 144910-1-144910-13 (2007) de Souza J.M., Freire P.T.C., Bordallo H.N., Argyriou D.N. Structural isotopic effects in the smallest chiral amino acid: Observation of a structural phase transition in fully deuterated alanine. Journal of Physical Chemistry B 111, 5034-5039 (2007)

Dorogov K.Y., Yousufuddin M., Ho N.N., Churakov A.V., Kuzmina L.G., Schultz A.J., Mason S.A., Howard J.A.K., Lemenovskii D.A., Bau R., Nikonov G.I. Syntheses and structures of asymmetric bis(silyl) niobocene hydrides. Inorganic Chemistry 46, 147-160 (2007)

Ehora G., Daviero-Minaud S., Colmont M., André G., Mentré O. Ba2Co9O14: New inorganic building blocks with magnetic ordering through super-super exchanges only. Chemistry of Materials 19, 2180-2188 (2007)

Escudero A., Becerro A.I. Stability of the low temperature polymorphs (y and ) of Lu-doped Y2Si2O7. Journal of Physics and Chemistry of Solids 68, 1348-1353 (2007)

Fernandez-Alonso F., McLain S.E., Taylor J.W., Bermejo F.J., Bustinduy I., Ruiz-Martin M.D., Turner J.F.C. Correlated atomic motions in liquid deuterium fluoride studied by coherent quasielastic neutron scattering. Journal of Chemical Physics 126, 234509-1-234509-8 (2007)

Francoual S., de Boissieu M., Currat R., Shibata K., Sidis Y., Hennion B., Tsai A.P. Experimental study of the dynamics of Zn2Mg Laves phase. Journal of Non-Crystalline Solids 353, 3182-3187 (2007)

Galati R., Hughes R.W., Knee C.S., Henry P.F., Weller M.T. The structure of superconducting RbOs2O6 between 2 K and 300 K. Journal of Materials Chemistry 17, 160-163 (2007)

Garcia-Martin S., Morata-Orrantia A., Alario-Franco M.A., Rodríguez-Carvajal J., Amador U. Beyond the structure-property relationship paradigm: Influence of the crystal structure and microstructure on the + Li conductivity of La2/3 LixTi1- x Alx O3 oxides. Chemistry - A European Journal 13, 5607-5616 (2007)

Headspith D.A., Battle P.D., Francesconi M.G. Long-range magnetic ordering in Ba2CoS3: A neutron diffraction study. Journal of Solid State Chemistry 180, 2859-2863 (2007)

Henderson M.J., Gibaud A., Bardeau J.F., White J.W. An X-ray reflectivity study of evaporation-induced self-assembled titania-based films. Journal of Materials Chemistry 16, 2478-2484 (2006)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Chemistry (3)

Kalinin I.V., Koza M., Lauter H., Lauter-Pasyuk V.V., Puchkov A.V. Surface excitations in liquid helium nanofilms. Crystallography Reports 52, 466-470 (2007)

Klimenko N.A., Lisichkin Y.V., Syrykh G.F., Ivanov A.S., Stride J.A. Dispersion of acoustic-like and optic-like vibrational excitations in Ni2B metallic glass. Crystallography Reports 52, 471-473 (2007)

Kohlmann H., Ritter C. Refinement of the crystal structures of palladium rich In-Pd compounds by X-ray and neutron powder diffraction. Zeitschrift für Naturforschung B 62, 929-934 (2007)

Kuchta B., Firlej L., Denoyel R., Rols S., Johnson M.R. Melting mechanism of monolayers adsorbed in cylindrical pores: An influence of the pore wall roughness. Applied Surface Science 253, 5601-5605 (2007)

Lau Y.G.J., Klein S., Newton C.J.P., Richardson R.M. Surface ordering at the air-nematic interface. Part 2. A spectroscopic ellipsometry study of orientational order. Liquid Crystals 34, 421-429 (2007)

Lau Y.G.J., Richardson R.M., Dalgliesh R.M., Zimmermann H. Surface ordering at the air-nematic interface. Part 1. A neutron reflection study of translational order. Liquid Crystals 34, 333-341 (2007)

Le Toquin R., Paulus W., Cousson A., Prestipino C., Lamberti C. Time-resolved in situ studies of oxygen intercalation into SrCoO2.5, performed by neutron diffraction and X-ray absorption spectroscopy. Journal of the American Chemical Society 128, 13161-13174 (2006)

Levi E., Mitelman A., Aurbach D., Isnard O. On the mechanism of triclinic distortion in Chevrel phase as probed by in-situ neutron diffraction. Inorganic Chemistry 46, 7528-7535 (2007)

Loussot C., Afanasiev P., Vrinat M., Jobic H., Leverd P.C. Amorphous cobalt oxysulfide as a hydrogen trap. Chemistry of Materials 18, 5659-5668 (2006)

Madsen G.K.H., McIntyre G.J., Schiùtt B., Larsen F.K. The low-barrier hydrogen bond of deuterated benzoylacetone probed by very low temperature neutron and X-ray diffraction studies and theoretical calculations. Chemistry - A European Journal 13, 5539-5547 (2007)

Mangalam R.V.K., Mandal P., Suard E., Sundaresan A. Ferroelectricity in ordered perovskite 3+ 5+ 5+ 3+ 2 BaBi0.5 (Bi0.2 Nb0.3 )O3 with Bi :6s lone pair at the B-site. Chemistry of Materials 19, 4114-4116 (2007)

Mashkina E., Magerl A., Ollivier J., Göbbels M., Seifert F. Oxygen mobility in the perovskite

SrTi1- x Fex O3 - (x =0.8). Physical Review B 74, 214106-1-214106-7 (2006)

Mason P.E., Neilson G.W., Enderby J.E., Saboungi M.L., Cuello G., Brady J.W. Neutron diffraction and simulation studies of the exocyclic hydroxymethyl conformation of glucose. Journal of Chemical Physics 125, 224505-1-224505-9 (2006)

Matteucci F., Cruciani G., Dondi M., Baldi G., Barzanti A. Crystal structural and optical properties of

Cr-doped Y2Ti2O7 and Y2Sn2O7 pyrochlores. Acta Materialia 55, 2229-2238 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Chemistry (4)

McCabe E.E., Jones I.P., Zhang D., Hyatt N.C., Greaves C. Crystal structure and electrical characte- risation of Bi2NbO5F: An Aurivillius oxide fluoride. Journal of Materials Chemistry 17, 1193-1200 (2007)

Melnychenko-Koblyuk N., Grytsiv A., Fornasari L., Kaldarar H., Michor H., Röhrbacher F., Koza M., Royanian E., Bauer E., Rogl P., Rotter M., Schmid H., Marabelli F., Devishvili A., Doerr M., Giester G. Ternary clathrates Ba± Zn± Ge: Phase equilibria, crystal chemistry and physical properties. Journal of Physics Condensed Matter 19, 216223-1-216223-26 (2007)

Miranda L., Boulahya K., Varela A., González-Calbet J.M., Parras M., Hernando M., Fernández-Díaz M.T., Feteira A., Sinclair D.C. Structure-property relationships of the 10H hexagonal-type perovskite

BaMn0.4 Fe0.6 O2.73. Chemistry of Materials 19, 3425-3432 (2007)

Miranda L., Ramírez-Castellanos J., Hernando M., Varela A., González-Calbet J.M., Parras M.

Structural chemistry of a new 10H hexagonal perovskite: BaMn0.4 Fe0.6 O2.73. European Journal of Inorganic Chemistry 2007, 2129-2135 (2007)

Miranda L., Ramírez-Castellanos J., Valera A., González-Calbet J., Parras M., Hernando M., Fernández-Díaz M.T., García Hernandez M. Structural chemistry and magnetic properties of the

BaMn0.4 Co 0.6 O2.83 hexagonal perovskite. Chemistry of Materials 19, 1503-1508 (2007)

Palewicz A., Przenioslo R., Sosnowska I., Hewat A.W. Atomic displacements in BiFeO3 as a function of temperature: Neutron diffraction study. Acta Crystallographica B 63, 537-544 (2007)

Parshin P.P., Zemlyanov M.G., Brand R.A. Partial spectra of atomic thermal vibrations in decagonal and icosahedral quasicrystals. Crystallography Reports 52, 436-439 (2007)

Parshin P.P., Zemlyanov M.G., Brand R.A. Interatomic force interaction in an i-AlCuFe quasicrystal. Crystallography Reports 52, 1020-1024 (2007)

Popa I., Rivoirard S., de Rango P., Fruchart D. In situ neutron diffraction study of the nitrogenation process applied to NdFe10.5 V1.5 alloys. Journal of Alloys and Compounds 428, 44-48 (2007)

Ranzieri P., Masino M., Girlando A., Lemée-Cailleau M.H. Temperature-induced valence and structural instability in DMTTF-CA: Single-crystal Raman and infrared measurements. Physical Review B 76, 134115-1-134115-8 (2007)

Retuerto M., Alonso J.A., Martínez-Lope M.J., Menéndez N., Tornero J., García Hernández M.

Structural and magnetotransport features in new electron-doped Sr2± x Cex FeMoO6 double perovskites. Journal of Materials Chemistry 16, 865-873 (2006)

Sferrazza M., Carelli C. Interfaces and fluctuations in confined polymeric liquid mixtures: from immiscible to near critical systems. Journal of Physics Condensed Matter 19, 073102-1-073102-34 (2007)

Spagnoli S., Schott M., Johnson M., Toupet L. Structural study of two reactive diacetylenes. Chemical Physics 333, 236-245 (2007)

Stride J.A., Jayasooriya U.A., Zanotti J.M., Kahn R. Molecular dynamics of the self-organising strong hydrogen bonded 3,5- dimethylpyrazole. New Journal of Chemistry 30, 425-429 (2006)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Chemistry (5)

Tang X., Dong J., Hutchins P., Shebanova O., Gryko J., Barnes P., Cockcroft J.K., Vickers M., McMillan

P.F. Thermal properties of Si136: Theoretical and experimental study of the type-II clathrate polymorph of Si. Physical Review B 74, 014109-1-014109-10 (2006)

Van der Maelen J.F., Gutiérrez-Puebla E., Monge A., García-Granda S., Resa I., Carmona E., Fernández-Díaz M.T., McIntyre G.J., Pattison P., Weber H.P. Experimental and theoretical characteri- 5 zation of the Zn-Zn bond in [Zn2( - C5 Me5 ) 2]. Acta Crystallographica B 63, 862-868 (2007)

Van Thournout M., Aldon L., Womes M., Ducourant B., Olivier-Fourcade J., Tessier C., Levasseur S.

Metal-doped Li2Ti3O7 with ramsdellite structure as high voltage anode for new generation Li-ion batteries. Journal of Power Sources 174, 1270-1274 (2007)

Witte U., Schedler R., Stockert O., Loewenhaupt M. The investigation of the crystalline electric field of CeCu2 and CeCu6. Journal of Low Temperature Physics 147, 97-110 (2007)

Yartys V.A., Denys R.V., Isnard O., Delaplane R.G., Svedlindh P., Buschow K.H.J. Crystal and magnetic structure of TbNiSnD studied by neutron powder diffraction. Journal of Magnetism and Magnetic Materials 311, 639-643 (2007)

Yue W., Hill A.H., Harrison A., Zhou W. Mesoporous single-crystal Co3O4 templated by cage- containing mesoporous silica. Chemical Communications, 2518-2520 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Engineering

Ban G., Bodek K., Daum M., Henneck R., Heule S., Kasprzak M., Khomutov N., Kirch K., Kistryn S., Knecht A., Knowles P., Kuzniak M., Lefort T., Mtchedlishvili A., Naviliat-Cuncic O., Plonka C., Quémener G., Rebetez M., Rebreyend D., Roccia S., Rogel G., Tur M., Weis A., Zejma J., Zsigmond G. Direct experimental limit on neutron± mirror-neutron oscillations. Physical Review Letters 99, 161603-1-161603-4 (2007)

Beltran D., Toledo J., Klora A.C., Ramos-Lerate I., Martínez J.C. A self contained Linux based data acquisition system for 2D detectors with delay line readout. Nuclear Instruments and Methods in Physics Research A 570, 511-517 (2007)

Ehouarne L., Putero M., Mangelinck D., Nemouchi F., Bigault T., Ziegler E., Coppard R. In situ study of the growth kinetics and interfacial roughness during the first stages of nickel± silicide formation. Microelectronic Engineering 83, 2253-2257 (2006)

James J.A., Edwards L. Application of robot kinematics methods to the simulation and control of neutron beam line positioning systems. Nuclear Instruments and Methods in Physics Research A 571, 709-718 (2007)

James M.N., Hughes D.J., Chen Z., Lombard H., Hattingh D.G., Asquith D., Yates J.R., Webster P.J. Residual stresses and fatigue performance. Engineering Failure Analysis 14, 384-395 (2007)

Mukhopadhyay R., Mitra S., Johnson M., Rajeev Kumar V.R., Pradeep T. Evolution of the alkyl-chain dynamics in monolayer-protected gold clusters. Physical Review B 75, 075414-1-075414-8 (2007)

Oseen-Senda K.M., Lundell F., Hillenbach A., Pauchet J. The cooling of PEFC with pentane boiling in minichannels: A study of flow instabilities using neutron radiography visualization. Heat Transfer Engineering 28, 49-57 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Liquids and Glasses

Albergamo F., Bossy J., Pearce J.V., Schober H., Glyde H.R. Boson localization and excitations of liquid 4He confined in gelsil. Physical Review B 76, 064503-1-064503-10 (2007)

Ansell S., Barnes A.C., Mason P.E., Neilson G.W., Ramos S. X-ray and neutron scattering studies of the hydration structure of alkali ions in concentrated aqueous solutions. Biophysical Chemistry 124, 171-179 (2006)

Arrese-Igor S., Arbe A., Alegría A., Colmenero J., Frick B. Phenylene ring dynamics in phenoxy and the effect of intramolecular linkages on the dynamics of some engineering thermoplastics below the glass transition temperature. Physical Review E 75, 051801-1-051801-13 (2007)

Baldi G., Benassi P., Bove L.E., Caponi S., Fabiani E., Fioretto D., Fontana A., Giugni A., Nardone M.,

Sampoli M., Scarponi F. Dynamic-to-static crossover in the acoustic attenuation of v-GeO2. Europhysics Letters 78, 36001-p1-36001-p6 (2007)

Barandiarán J.M., Bermejo F.J., Gutiérrez J., Fernández Barquín L. Spin disorder in Fe-doped manganites. Journal of Non-Crystalline Solids 353, 757-762 (2007)

Bencivenga F., Cunsolo A., Krisch M., Monaco G., Orsingher L., Ruocco G., Sette F., Vispa A. Structural and collisional relaxations in liquids and supercritical fluids. Physical Review Letters 98, 085501-1-085501-4 (2007)

Bencivenga F., Cunsolo A., Krisch M., Monaco G., Ruocco G., Sette F. High-frequency dynamics of liquid and supercritical nitrogen. Philosophical Magazine 87, 665-671 (2007)

Bermejo F.J., Fernández-Perea R., Cabrillo C., Jíménez-Ruiz M., Maira-Vidal A., Ruiz-Martin M.D., Stunault A. Stochastic dynamics in liquid potassium as explored by polarized neutron scattering. Journal of Non-Crystalline Solids 353, 3129-3133 (2007)

Bermejo F.J., Fernández-Perea R., Cabrillo C., Krivchikov A.I., Yushchenko A.N., Manzhelii V.G., Korolyuk O.A., González M.A., Jíménez-Ruiz M. Quantitative evaluation of the effects of positional versus orientational disorder on the scattering of acoustic phonons in disordered matter. Fizika Nizkikh Temperatur 33, 790-797 (2007)

Bermejo F.J., Fernández-Perea R., Cabrillo C., Krivchikov A.I., Yushchenko A.N., Manzhelii V.G., Korolyuk O.A., González M.A., Jíménez-Ruiz M. Quantitative evaluation of the effects of positional versus orientational disorder on the scattering of acoustic phonons in disordered matte. Low Temperature Physics 33, 606-611 (2007)

Bichara C., Johnson M., Gaspard J.P. Octahedral structure of liquid GeSb2Te4 alloy: First-principles molecular dynamics study. Physical Review B 75, 060201-1-060201-4 (2007)

Böhm M., Godfrin H., Krotscheck E., Lauter H.J., Meschke M., Panholzer M. Pair excitations and vertex corrections in Fermi fluids and the dynamic structure function of two-dimensional 3He. International Journal of Modern Physics B 21, 2055-2066 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Liquids and Glasses (2)

Bove L.E., Formisano F., Guarini E., Ivanov A., Petrillo C., Sacchetti F. Evidence for the coexistence of two density fluctuation modes in molten Li30 Bi70 as probed by neutron scattering. Europhysics Letters 79, 16002-p1-16002-p2 (2007)

Buchenau U., Wischnewski A., Ohl M., Fabiani E. Neutron scattering evidence on the nature of the boson peak. Journal of Physics Condensed Matter 19, 205106-1-205106-15 (2007)

Caponi S., Fontana A., Mattarelli M., Montagna M., Rossi F. The influence of the fictive temperature and the OH content on the dynamical properties of vitreous silica: Comparison of Raman, Brillouin, and neutron scattering spectra. Journal of Physics Condensed Matter 19, 205149-1-205149-6 (2007)

Cole J.M., Newport R.J. Direct observation of the R ... R separation in rare-earth phosphate glasses. Journal of Non-Crystalline Solids 353, 1773-1778 (2007)

Cole J.M., Wright A.C., Newport R.J., Sinclair R.N., Fischer H.E., Cuello G.J., Martin R.A. The struc- ture of the rare-earth phosphate glass (Sm2 O3 ) 0.205 (P2 O5 ) 0.795 studied by anomalous dispersion neutron diffraction. Journal of Physics Condensed Matter 19, 056002-1-056002-12 (2007)

Cristiglio V., Hennet L., Cuello G.J., Pozdnyakova I., Bytchkov A., Palleau P., Fischer H.E., Zanghi D.,

Saboungi M.L., Price D.L. Structural study of levitated liquid Y2O3 using neutron scattering. Journal of Non-Crystalline Solids 353, 993-995 (2007)

Cristiglio V., Hennet L., Cuello G.J., Pozdnyakova I., Johnson M.R., Fischer H.E., Zanghi D., Vu Van Q., Wilding M.C., Greaves G.N., Price D.L. Structure of molten yttrium aluminates: A neutron diffrac- tion study. Journal of Physics Condensed Matter 19, 415105-1-415105-11 (2007)

Cuello G.J., Fernández-Perea R., Bermejo F.J., Román-Ross G., Campo J. Structure of Fe± Ni and Fe± Ni± S molten alloys by neutron diffraction. Journal of Non-Crystalline Solids 353, 2987-2992 (2007)

Cuello G.J., Jíménez-Ruiz M., González M.A. Structure and dynamics of non-crystalline materials at the Institut Laue Langevin. Journal of Non-Crystalline Solids 353, 724-728 (2007)

Cuello G.J., Piarristeguy A.A., Fernández-Martínez A., Fontana M., Pradel A. Structure of chalcogenide glasses by neutron diffraction. Journal of Non-Crystalline Solids 353, 729-732 (2007)

Dahlborg U., Besser M., Calvo-Dahlborg M., Cuello G., Dewhurst C.D., Kramer M.J., Morris J.R., Sordelet D.J. Structure of molten Al± Si alloys. Journal of Non-Crystalline Solids 353, 3005-3010 (2007)

Demmel F., Diepold A., Aschauer H., Morkel C. Temperature dependence of the de Gennes narrowing in liquid rubidium. Physical Review B 73, 104207-1-104207-5 (2006)

Demmel F., Diepold A., Aschauer H., Morkel C. The temperature dependent collective dynamics of liquid Rubidium. Journal of Non-Crystalline Solids 353, 3164-3168 (2007)

Dorner B. Brillouin scattering with neutrons from liquid lead and some other materials. Journal of Neutron Research 14, 293-296 (2006)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Liquids and Glasses (3)

Fernández-Martínez A., Gorría P., Cuello G.J., Santos J.D., Pérez M.J. Kinetics of crystallization of FeB-based amorphous alloys studied by neutron thermo-diffractometry. Journal of Non-Crystalline Solids 353, 855-858 (2007)

Fontana A., Orsingher L., Rossi F., Buchenau U. Dynamics of a hydrogenated silica xerogel: A neutron scattering study. Physical Review B 74, 172304-1-172304-4 (2006)

Fontana A., Rossi F., Viliani G., Caponi S., Fabiani E., Baldi G., Ruocco G., Dal Maschio R. The Raman coupling function in disordered solids: A light and neutron scattering study on glasses of different fragility. Journal of Physics Condensed Matter 19, 205145-1-205145-6 (2007)

Glyde H.R. Dynamics of quantum liquids in nanoporous media. European Physical Journal Special Topics 141, 75-81 (2007)

González M.A., Mondelli C., Cabrillo C., Fernández-Perea R., Bermejo F.J., Albergamo F., Enciso E., Carbajo C., Torralvo M.J. Study of the effects of confinement in the collective excitations of liquid deuterium. European Physical Journal Special Topics 141, 35-38 (2007)

Goremychkin E.A., Osborn R., Rainford B.D., Adroja D.T., Koza M. Magnetic dynamics of the spin- glass system PrAu2Si2: An inelastic neutron scattering study. Journal of Magnetism and Magnetic Materials 310, 1535-1536 (2007)

Guégan R., Lefort R., Béziel W., Morineau D., Guendouz M., Frick B. Dynamics of 8CB confined into porous silicon probed by incoherent neutron backscattering experiments. European Physical Journal Special Topics 141, 29-34 (2007)

Guégan R., Morineau D., Lefort R., Moréac A., Béziel W., Guendouz M., Zanotti J.M., Frick B. Molecular dynamics of a short-range ordered smectic phase nanoconfined in porous silicon. Journal of Chemical Physics 126, 064902-1-064902-10 (2007)

Hennet L., Pozdnyakova I., Cristiglio V., Cuello G.J., Jahn S., Krishnan S., Saboungi M.L., Price D.L. Short- and intermediate-range order in levitated liquid aluminates. Journal of Physics Condensed Matter 19, 455210-1-455210-11 (2007)

Hennet L., Pozdnyakova I., Cristiglio V., Krishnan S., Bytchkov A., Albergamo F., Cuello G.J., Brun J.F., Fischer H.E., Zanghi D., Brassamin S., Saboungi M.L., Price D.L. Structure and dynamics of levitated liquid aluminates. Journal of Non-Crystalline Solids 353, 1705-1712 (2007)

Holland-Moritz D., Heinen O., Bellissent R., Schenk T. Short-range order of stable and undercooled liquid titanium. Materials Science and Engineering A 449- 451, 42- 45 (2007)

Hosokawa S., Pilgrim W.C., Demmel F., Albergamo F. Collective dynamics of liquid Te: The most non-simple liquid metal. Journal of Non-Crystalline Solids 352, 5114-5117 (2006)

Hugouvieux V., Farhi E., Johnson M.R., Juranyi F., Bourges P., Kob W. Structure and dynamics of l - Ge: Neutron scattering experiments and ab initio molecular dynamics simulations. Physical Review B 75, 104208-1-104208-9 (2007)

Jahn S., Suck J.B., Koza M.M. Atomic dynamics in liquid K x S b 1 - x alloys. Journal of Non-Crystalline Solids 353, 3145-3148 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Liquids and Glasses (4)

Koza M.M., May R.P., Schober H. On the heterogeneous character of water' s amorphous polymorphism. Journal of Applied Crystallography 40, s517-s521 (2007)

Krivchikov A.I., Yushchenko A.N., Korolyuk O.A., Bermejo F.J., Cabrillo C., González M.A. Anomaly in temperature dependence of thermal transport of two hydrogen-bonded glass-forming liquids. Physical Review B 75, 214204-1-214204-6 (2007)

Le Quellec C., Dosseh G., Audonnet F., Brodie-Linder N., Alba-Simionesco C., Häussler W., Frick B. Influence of surface interactions on the dynamics of the glass former ortho-terphenyl confined in nano- porous silica. European Physical Journal Special Topics 141, 11-18 (2007)

Maccarini M., Steitz R., Himmelhaus M., Fick J., Tatur S., Wolff M., Grunze M., Janecek J., Netz R.R. Density depletion at solid-liquid interfaces: A neutron reflectivity study. Langmuir 23, 598-608 (2007)

Magazù S., Migliardo F., Malomuzh N.P., Blazhnov I.V. Theoretical and experimental models on viscosity: I. Glycerol. Journal of Physical Chemistry B 111, 9563-9570 (2007)

Mason P.E., Neilson G.W., Dempsey C.E., Brady J.W. Neutron diffraction and simulation studies of

CsNO3 and Cs2CO3 solutions. Journal of the American Chemical Society 128, 15136-15144 (2006)

McLain S.E., Imberti S., Soper A.K., Botti A., Bruni F., Ricci M.A. Structure of 2 molar NaOH in aqueous solution from neutron diffraction and empirical potential structure refinement. Physical Review B 74, 094201-1-094201-8 (2006)

Michot L.J., Delville A., Humbert B., Plazanet M., Levitz P. Diffusion of water in a synthetic clay with tetra- hedral charges by combined neutron time-of-flight measurements and molecular dynamics simulations. Journal of Physical Chemistry C 111, 9818-9831 (2007)

Mirebeau I., Apetrei A., Goncharenko I., Andreica D., Bonville P., Sanchez J.P., Amato A., Suard E., Crichton W.A., Forget A., Colson D. Pressure-induced ferromagnet to spin-glass transition in Gd2 Mo2 O7. Physical Review B 74, 174414-1-174414-11 (2006)

Mizuno A., Itami T., Ferlat G., San Miguel A., Jal J.F. Liquid structure of Rb± Hg alloys studied by neutron diffraction. Journal of Non-Crystalline Solids 353, 3022-3026 (2007)

Montagnat M., Weiss J., Chevy J., Duval P., Brunjail H., Bastie P., Gil Sevillano J. The heterogeneous nature of slip in ice single crystals deformed under torsion. Philosophical Magazine 86, 4259-4270 (2006)

Pardo L.C., Bermejo F.J., Tamarit J.L., Cuello G.J., Lunkenheimer P., Loidl A. Structural changes across the glass-transition in a glassy-crystal. Journal of Non-Crystalline Solids 353, 999-1001 (2007)

Pardo L.C., Tamarit J.L., Veglio N., Bermejo F.J., Cuello G.J. Comparison of short-range-order in liquid- and rotator-phase states of a simple molecular liquid: A reverse Monte Carlo and molecular dynamics analysis of neutron diffraction data. Physical Review B 76, 134203-1-134203-6 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Liquids and Glasses (5)

Perrin J.C., Lyonnard S., Volino F., Guillermo A. Gaussian model for localized translational motion. Application to water dynamics in Nafion ® studied by quasi-elastic neutron scattering. European Physical Journal Special Topics 141, 57-60 (2007)

Piarristeguy A.A., Cuello G.J., Arcondo B., Pradel A., Ribes M. Neutron thermodiffractometry study of silver chalcogenide glasses. Journal of Non-Crystalline Solids 353, 1243-1246 (2007)

Pickup R.M., Cywinski R., Pappas C. A novel approach to modelling non-exponential spin glass relaxation. Physica B 397, 99-101 (2007)

Pozdnyakova I., Hennet L., Brun J.F., Zanghi D., Brassamin S., Cristiglio V., Price D.L., Albergamo F., Bytchkov A., Jahn S., Saboungi M.L. Longitudinal excitations in Mg± Al± O refractory oxide melts studied by inelastic X-ray scattering. Journal of Chemical Physics 126, 114505-1-114505-4 (2007)

Rébiscoul D., Rieutord F., Né F., Frugier P., Cubitt R., Gin S. Water penetration mechanisms in nuclear glasses by X-ray and neutron reflectometry. Journal of Non-Crystalline Solids 353, 2221-2230 (2007)

Ruiz-Martín M.D., Jíménez-Ruiz M., Bermejo F.J., Fernández-Perea R. Microscopic collective dynamics in liquid tellurium. Journal of Non-Crystalline Solids 353, 1005-1007 (2007)

Ruiz-Martín M.D., Jíménez-Ruiz M., Plazanet M., Bermejo F.J., Fernández-Perea R., Cabrillo C. Microscopic dynamics in molten Ni: Experimental scrutiny of embedded-atom-potential simulations. Physical Review B 75, 224202-1-224202-11 (2007)

Ruiz-Martin M.D., Jíménez-Ruiz M., Stunault A., Bermejo F.J., Fernández-Perea R., Cabrillo C. Stochastic dynamics in molten potassium explored by polarized quasielastic neutron scattering. Physical Review B 76, 174201-1-174201-10 (2007)

Russo D., Hura G.L., Copley J.R.D. Effects of hydration water on protein methyl group dynamics in solution. Physical Review E 75, 040902-1-040902-3 (2007)

Salmon P.S. Decay of the pair correlations and small-angle scattering for binary liquids and glasses. Journal of Physics Condensed Matter 18, 11443-11469 (2006)

Salmon P.S. Structure of liquids and glasses in the Ge-Se binary system. Journal of Non-Crystalline Solids 353, 2959-2974 (2007)

Salzmann C.G., Radaelli P.G., Hallbrucker A., Mayer E., Finney J.L. The preparation and structures of hydrogen ordered phases of ice. Science 311, 1758-1761 (2006)

Sani L., Bove L.E., Petrillo C., Sacchetti F. High frequency dynamics of liquid bismuth. Journal of Non-Crystalline Solids 353, 3139-3144 (2007)

Schönhals A., Goering H., Schick C., Frick B., Mayorova M., Zorn R. Segmental dynamics of poly(methyl phenyl siloxane) confined to nanoporous glasses. European Physical Journal Special Topics 141, 255-259 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Liquids and Glasses (6)

Schönhals A., Schick C., Huth H., Frick B., Mayorova M., Zorn R. Molecular dynamics in glass- forming poly(phenyl methyl siloxane) as investigated by broadband thermal, dielectric and neutron spectroscopy. Journal of Non-Crystalline Solids 353, 3853-3861 (2007)

Sigaev V.N., Golubev N.V., Usmanova L.Z., Stefanovich S.Y., Pernice P., Fanelli E., Aronne A., Champagnon B., Califano V., Vouagner D., Konstantinova T.E., Glazunova V.A. On the nature of the second-order optical nonlinearity of nanoinhomogeneous glasses in the Li2O -Nb2O5 -SiO2 system. Glass Physics and Chemistry 33, 97-105 (2007)

Sobolev O., Cuello G.J., Román-Ross G., Skipper N.T., Charlet L. Hydration of Hg2+ in aqueous solution studied by neutron diffraction with isotopic substitution. Journal of Physical Chemistry A 111, 5123-5125 (2007)

Stewart J.R., Hillier A.D., Manuel P., Cywinski R. A zero-field µSR study of glassy spin dynamics in - MnCu. Journal of Magnetism and Magnetic Materials 310, 1520-1522 (2007)

Svanberg C., Engberg D., Uematsu T., Andersson D., Frick B. Solvent diffusion in a gel when escaping the confining polymer cage. European Physical Journal Special Topics 141, 273-276 (2007)

Syrykh G.F., Zemlyanov M.G., Ivanov A.S., Stride J.A., Lisichkin Y.V., Klimenko N.A. Observation of the collective vibrational modes in Ni42 Nb58 metallic glass. Journal of Non-Crystalline Solids 353, 3188-3191 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Magnetism

Aksenov V.L., Nikitenko Y.V., Petrenko A.V., Uzdin V.M., Khaidukov Y.N., Zabel H. Features of the magnetic state of the layered Fe-V nanostructure of the superconductor-ferromagnet type. Crystallography Reports 52, 381-386 (2007)

Alba M., Pouget S., Fouquet P., Farago B., Pappas C. Dynamical scaling and critical scattering in pure and disordered ferromagnets probed by NSE. Physica B 397, 102-104 (2007)

Alekseev P.A., Nemkovski K.S., Mignot J.M., Ivanov A.S., Nefeodova E.V., Sadikov I.P., Iga F.,

Takabatake T. Dynamical magnetic correlations in the YbB12 kondo insulator: Neutron investigations with a polarization analysis. Crystallography Reports 52, 387-392 (2007)

Álvarez-Serrano I., López M.L., Pico C., Veiga M.L. Transport properties of new Ti manganites:

Sr2 - x La x MnTi O6 (0.25 ≤ x ≤ 1). Journal of Physics D 40, 3016-3023 (2007)

Apetrei A., Mirebeau I., Goncharenko I., Andreica D., Bonville P. Study of ferromagnetic± spin glass threshold in R2 Mo2 O7 by high-pressure neutron diffraction and SR. Journal of Physics Condensed Matter 19, 145214-1-145214-9 (2007)

Augsburger M.S., Viola M.C., Pedregosa J.C., Carbonio R.E., Alonso J.A. Crystal structure and magnetism of the double perovskites Sr3 Fe2Te O9 and Ba3 Fe2Te O9 : A neutron diffraction study. Journal of Materials Chemistry 16, 4235-4242 (2006)

Aurelio G., Curiale J., Sánchez R.D., Cuello G.J. Effects on the physical properties of cation substitution in the layered cobaltites Y(Ba1- x Ca x )Co2 O5.5. Physica B 398, 223-228 (2007)

Balazs G., Cloke G.N., Green J.C., Harker R.M., Harrison A., Hitchcock P.B., Jardine C.N., Walton R. Cerium(III) and cerium(IV) bis(8 -pentalene) sandwich complexes: Synthetic, structural, spectroscopic, and theoretical studies. Organometallics 26, 3111-3119 (2007)

Blackburn E., Hiess A., Bernhoeft N., Rheinstädter M.C., Fouquet P., Lander G.H. Neutron spin-echo on magnetic single crystals in the quantum limit. Physica B 397, 95-98 (2007)

Bouguerra A., Fillion G., Hlil E.K., Wolfers P. Y3 Fe5 O12 yttrium iron garnet and lost magnetic moment (computing of spin density). Journal of Alloys and Compounds 442, 231-234 (2007)

Bowell C., Laver M., Forgan E.M., Charalambous D., Lycett R.J., Fort D., Kohlbrecher J., Dewhurst C.D., Cubitt R. Symmetry-breaking degenerate vortex lattice structures in pure niobium. Physica C 460 - 462, 1224-1225 (2007)

Braun H.B., Kulda J., Roessli B., Visser D., Krämer K.W., Güdel H.U., Böni P. Chiral quantum excitations in the anisotropic antiferromagnet CsCoBr3. Journal of Magnetism and Magnetic Materials 310, 1194-1196 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Magnetism (2)

Brown P.J., Chatterji T. Neutron diffraction and polarimetric study of the magnetic and crystal structures of HoMnO3 and YMnO3. Journal of Physics Condensed Matter 18, 10085-10096 (2006)

Brown P.J., Gandy A.P., Ishida K., Kainuma R., Kanomata T., Matsumoto M., Morito H., Neumann K.U., Oikawa K., Ouladdiaf B., Ziebeck K.R.A. Magnetic shape memory behaviour. Journal of Magnetism and Magnetic Materials 310, 2755-2760 (2007)

Brown P.J., Gandy A.P., Ishida K., Kainuma R., Kanomata T., Morito H., Neumann K.U., Oikawa K., Ziebeck K.R.A. Crystal structures and magnetization distributions in the field dependent ferromagnetic shape memory alloy Ni54 Fe19 Ga27. Journal of Physics Condensed Matter 19, 016201-1-016201-10 (2007)

Brusetti R., Bordet P., Bossy J., Schober H., Eibl S. Superconductivity in the tungsten bronze

RbxWO3 (0.20 ≤ x ≤ 0.33) in connection with its structure, electronic density of states, and phonon density of states. Physical Review B 76, 174511-1-174511-15 (2007)

Caciuffo R., Magnani N., Santini P., Carretta S., Amoretti G., Blackburn E., Enderle M., Brown P.J., Lander G.H. Anisotropic magnetic fluctuations in 3- k antiferromagnets. Journal of Magnetism and Magnetic Materials 310, 1698-1702 (2007)

Carling S.G., Visser D., Day P. Magnetic order in the organic± inorganic layer compound

(CD3 PO3) Mn´D2O: A neutron and synchrotron X-ray powder diffraction study. Journal of Materials Chemistry 16, 2698-2701 (2006)

Chang J., Schnyder A.P., Gilardi R., Rùnnow H.M., Pailhes S., Christensen N.B., Niedermayer C., McMorrow D.F., Hiess A., Stunault A., Enderle M., Lake B., Sobolev O., Momono N., Oda M., Ido M., Mudry C., Mesot J. Magnetic-field-induced spin excitations and renormalized spin gap of the underdoped La1.895 Sr0.105 CuO4 superconductor. Physical Review Letters 98, 077004-1-077004-4 (2007)

Chapuis Y., Yaouanc A., Dalmas de Réotier P., Pouget S., Fouquet P., Cervellino A., Forget A. Ground state of the geometrically frustrated compound Tb2Sn2O7. Journal of Physics Condensed Matter 19, 446206-1-446206-7 (2007)

Chatterji T., Ghosh S., Singh A., Regnault L.P., Rheinstädter M. Spin dynamics of YMnO3 studied via inelastic neutron scattering and the anisotropic Hubbard model. Physical Review B 76, 144406-1-144406-10 (2007)

Christensen N.B., Rùnnow H.M., Mesot J., Ewings R.A., Momono N., Oda M., Ido M., Enderle M., McMorrow D.F., Boothroyd A.T. Nature of the magnetic order in the charge-ordered cuprate

La1.48 Nd 0.4 Sr 0.12 CuO4. Physical Review Letters 98, 197003-1-197003-4 (2007)

Coomer F.C., Bondah-Jagalu V., Grant K.J., Harrison A., McIntyre G.J., Rùnnow H.M., Feyerherm R., Wand T., Meissner M., Visser D., McMorrow D.F. Neutron diffraction studies of nuclear and magnetic structures in the S =1/2 square Heisenberg antiferromagnets (d6-5CAP)2 CuX4 (X=Br and Cl). Physical Review B 75, 094424-1-094424-11 (2007)

Coroian N., Klosek V., Isnard O. The influence of substituting Si for Co on the magnetic properties of PrCo5. Journal of Alloys and Compounds 427, 5-10 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Magnetism (3)

Cubitt R., White J.S., Laver M., Eskildsen M.R., Dewhurst C.D., Paul D.McK., Crichton A.J., Ellerby M., Howard C., Kurban Z., Norris F. Small-angle neutron scattering measurements of the vortex lattice in

CaC6. Physical Review B 75, 140516-1-140516-4 (2007)

Cussen E.J. Structural and magnetic study of the cation-ordered perovskites Ba2± x Srx ErMoO6. Journal of Solid State Chemistry 180, 474-483 (2007) de Pedro I., Rojo J.M., Pizarro J.L., Rodríguez Fernández J., Sanchez-Marcos J., Fernández-Díaz M.T.,

Arriortua M., Rojo T. Magnetic evolution of the antiferromagnetic Co2± x Cux (OH) PO4 (0 ≤ x ≤ 2) solid solution. A neutron diffraction study. Journal of Materials Chemistry 17, 3915-3926 (2007)

De Teresa J.M., Ritter C., Algarabel P.A., Yusuf S.M., Blasco J., Kumar A., Marquina C., Ibarra M.R. Detailed neutron study of the crossover from long-range to short-range magnetic ordering in

(Nd1- xTbx ) 0.55 Sr0.45 MnO3 manganites. Physical Review B 74, 224442-1-224442-12 (2006)

DeBeer-Schmitt L., Eskildsen M.R., ichioka M., Machida K., Jenkins N., Dewhurst C.D., Abrahamsen A.B.,

Bud' ko S.L., Canfield P.C. Pauli paramagnetic effects on vortices in superconducting TmNi2B2C. Physical Review Letters 99, 167001-1-167001-4 (2007)

Deen P.P., Yokaichiya F., de Santis A., Bobba F., Wildes A.R., Cucolo A.M. Ferromagnetic clusters and superconducting order in La 0.7 Ca 0.3 MnO3 /YBa2 Cu3O7 - heterostructures. Physical Review B 74, 224414-1-224414-8 (2006)

Deen P.P., Yokaichiya F., Paolasini L., Lee S., de Santis A., Bobba F., Cucolo A.M. Electronic and magnetic order in La 0.7 Ca 0.3 MnO3 /YBa2Cu3O7 - superlattices. Journal of Magnetism and Magnetic Materials 310, 2286-2288 (2007)

Demmel F., Chatterji T. Persistent spin waves above the Néel temperature in YMnO3. Physical Review B 76, 212402-1-212402-4 (2007)

Doyle B.P., Carleschi E., Magnano E., Malvestuto M., Dee A.A., Wills A.S., Janssen Y., Canfield P.C. Temperature-independent ytterbium valence in YbGaGe. Physical Review B 75, 235109-1-235109-8 (2007)

Ehlers G., Gardner J.S., Booth C.H., Daniel M., Kam K.C., Cheetham A.K., Antonio D., Brooks H.E., Cornelius A.L., Bramwell S.T., Lago J., Häussler W., Rosov N. Dynamics of diluted

Ho spin ice Ho2± xYx Ti2 O7 studied by neutron spin echo spectroscopy and ac susceptibility. Physical Review B 73, 174429-1-174429-6 (2006)

Ehlers G., Ritter C., Stewart J.R., Hillier A.D., Maletta H. Phase transition of geometrically frustrated TbNiAl in a magnetic field. Physical Review B 75, 024420-1-024420-5 (2007)

Fennell T., Bramwell S.T., McMorrow D.F., Manuel P., Wildes A.R. Pinch points and Kasteleyn transitions in kagome ice. Nature Physics 3, 566-572 (2007)

Fernández Barquín L., García Calderón R., Farago B., Rodríguez-Carvajal J., Bleloch A., McComb D., Chater R., Pankhurst Q.A. Neutron spin echo evidence of mesoscopic spin correlations among Fe(Cu) ferromagnetic nanoparticles in a silver diamagnetic matrix. Physical Review B 76, 172404-1-172404-4 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Magnetism (4)

Fischer H.E., Hennet L., Cristiglio V., Zanghi D., Pozdnyakova I., May R.P., Price D.L., Wood S.

Magnetic critical scattering in solid Co80 Pd20. Journal of Physics Condensed Matter 19, 415106-1-415106-5 (2007)

Forgan T., Lycett R.J., Bowell C., Charalambous D., Farago B., Laver M., Cubitt B., Dewhurst C. Investigation of flux line lattices by SANS with unpolarized and polarized neutrons. Physica B 397, 71-75 (2007)

Freeman P.G., Hayden S.M., Frost C.D., Prabhakaran D., Boothroyd A.T. Magnetic excitations of charge-ordered La2 Ni O4.11. Journal of Magnetism and Magnetic Materials 310, 760-762 (2007)

Frontera C., García-Muñoz J.L., Carrillo A.E., Aranda M.A.G., Margiolaki I., Caneiro A. Spin state of 3+ Co and magnetic transitions in R BaCo2 O5.50 (R = Pr,Gd): Dependence on rare-earth size. Physical Review B 74, 054406-1-054406-11 (2006)

Frontera C., García-Muñoz J.L., Carrillo A.E., Caneiro A. Spin state and magnetic interactions of 3+ Co in PrBaCo2O5.50. Journal of Magnetism and Magnetic Materials 316, e731-e733 (2007)

García-Muñoz J.L., Frontera C., Beran P., Bellido N., Lord J.S., Ritter C., Margiolaki I. Magnetic and electronic properties of Bi0.75 Ca0.25 MnO3. Journal of Physics Condensed Matter 19, 406212-1-406212-9 (2007)

Garlea V.O., Zheludev A., Masuda T., Manaka H., Regnault L.P., Ressouche E., Grenier B., Chung J.H., Qiu Y., Habicht K., Kiefer K., Boehm M. Excitations from a Bose-Einstein condensate of magnons in coupled spin ladders. Physical Review Letters 98, 167202-1-167202-4 (2007)

Goff J.P., Toader A.M., Roger M., Shannon N., Stewart J.R., Enderle M., Fåk B. Ring exchange in lanthanum cuprate. Journal of Magnetism and Magnetic Materials 310, 1663-1665 (2007)

Granovsky S.A., Gaidukova I.Y., Doerr M., Loewenhaupt M., Markosyan A.S., Ritter C. The magnetic structures and the magnetic phase diagram of the TbMn2 (Ge,Si)2 system. Physica B 391, 79-87 (2007)

Grössinger R., Küpferling M., Haas M., Müller H., Wiesinger G., Ritter C. Magnetic anisotropy and magnetostriction of LaFe12 O19. Journal of Magnetism and Magnetic Materials 310, 2587-2589 (2007)

Gutiérrez J., Barandiarán J.M., Bermejo F.J., Mondelli C., Romano P., Fouquet P., Monkenbusch

M. Evidence for two disparate spin dynamic regimes within Fe-substituted La 0.7 Pb 0.3 ( Mn1- x Fex )O3 (0 ≤ x ≤ 0.2) colossal magnetoresistive manganites: Neutron spin-echo measurements. Physical Review B 76, 184401-1-184401-10 (2007)

Herrero-Albillos J., Bartolomé F., García L.M., Campo J., Young A.T., Funk T., Cuello G.J. Ferrimagnetic correlations in paramagnetic ErCo2. Journal of Magnetism and Magnetic Materials 310, 1645-1647 (2007)

Herrero-Albillos J., Bartolomé F., García L.M., Young A.T., Funk T., Campo J., Cuello G.J. Observation of a different magnetic disorder in ErCo2. Physical Review B 76, 094409-1-094409-10 (2007)

Hickey P.J., Knee C.S., Henry P.F., Weller M.T. Spin-crossover structural transition in the layered perovskite Gd2 Sr Co2 O7. Physical Review B 75, 024113-1-024113-7 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Magnetism (5)

Hiess A., Blackburn E., Bernhoeft N., Lander G.H. Anisotropic magnetic field dependence of the magnetization dynamics in UPd2 Al3. Physical Review B 76, 132405-1-132405-4 (2007)

Hiess A., Stunault A., Colineau E., Rebizant J., Wastin F., Kernavanois N., McIntyre G.J., Fernández-Díaz M.T., Lelièvre-Berna E., Paixão J.A., Lander G.H. The microscopic magnetisation of the superconductor PuCoGa5. Journal of Magnetism and Magnetic Materials 310, 709-711 (2007)

Hutanu V., Rupp A., Klenke J., Heil W., Schmiedeskamp J. Magnetization of 3He spin filter cells. Journal of Physics D 40, 4405-4412 (2007)

Kaul S.N., Kumar S., Rodríguez Fernández J., Fernández Barquín L. Unconventional superconductivity in LaAg1- x Mnx : Relevance of spin-fluctuation-mediated pairing. Europhysics Letters 74, 138-144 (2006)

Kim J.S., Xie W., Kremer R.K., Babizhetskyy V., Jepsen O., Simon A., Ahn K.S., Raquet B., Rakoto H., Broto J.M., Ouladdiaf B. Strong electron-phonon coupling in the rare-earth carbide superconductor La2 C3. Physical Review B 76, 014516 -1- 014516 -11 (2007)

Kimber S.A.J., Attfield J.P. Disrupted antiferromagnetism in the brannerite MnV2 O6. Physical Review B 75, 064406 -1- 064406-4 (2007)

Kohlmann H., Werner F., Yvon K., Hilscher G., Reissner M., Cuello G.J. Neutron powder diffraction with natSm: Crystal structures and magnetism of a binary samarium deuteride and a ternary samarium magnesium deuteride. Chemistry - A European Journal 13, 4178-4186 (2007)

Kravtsov E., Brucas R., Hjörvarsson B., Hoser A., Liebig A., McIntyre G.J., Milyaev M.A., Nefedov A., Paolasini L., Radu F., Remhof A., Ustinov V.V., Yakhou F., Zabel H. Onset of spin-density-wave antiferromagnetism in Cr/V multilayers. Physical Review B 76, 024421-1- 024421-14 (2007)

Krenke T., Duman E., Acet M., Wassermann E.F., Moya X., Mañosa L., Planes A., Suard E., Ouladdiaf B. Magnetic superelasticity and inverse magnetocaloric effect in Ni-Mn-In. Physical Review B 75, 104414 -1-104414-6 (2007)

Krockenberger Y., Reehuis M., Cristiani G., Ritter C., Habermeier H.U., Alff L. Neutron scattering and magnetic behavior of Nax RhO2. Physica C 460 - 462, 468-470 (2007)

Kuchin A.G., Prokhnenko O., Arnold Z., Kamarád J., Ritter C., Isnard O., Ivasechko V., Drulis H., Teplykh A.E., Khrabrov V.I., Medvedeva I.V., Lapina T.P. Atypical magnetic phase diagrams of

Ce2 Fe17- x Mnx alloys and their hydrides. Bulletin of the Russian Academy of Sciences: Physics 71, 1615-1616 (2007)

Kuhs W.F., Hansen T.C. Time-resolved neutron diffraction studies with emphasis on water ices and gas hydrates. Reviews in Mineralogy & Geochemistry 63, 171-204 (2006)

Leavey C.J., Stewart J.R., Rainford B.D., Hillier A.D. Magnetic ground states and spin dynamics of

- Mn1- x Rux alloys. Journal of Physics Condensed Matter 19, 145288-1-145288-6 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Magnetism (6)

Lee S., Goff J.P., McIntyre G.J., Ward R.C., Wells M.R., Charlton T., Dalgliesh R., Mannix D., Kernavanois N. Magnetic ordering in Fe/Mn superlattices. Journal of Magnetism and Magnetic Materials 310, 2207-2209 (2007)

Lee S.J., Goff J.P., McIntyre G.J., Ward R.C.C., Langridge S., Charlton T., Dalgliesh R., Mannix D. Perpendicular antiferromagnetic ordering of Mn and exchange anisotropy in Fe/Mn multilayers. Physical Review Letters 99, 037204-1- 037204-4 (2007)

Lemée-Cailleau M.H., Ecolivet C., Ouladdiaf B., Moussa F., Jeftic J., Létard J.F. Intermediate ferroelastic phase of the photo-sensible spin-crossover system [Fe(ptz)6](BF4)2. Journal of Magnetism and Magnetic Materials 310, 1792-1793 (2007)

Lhotel E., Simonet V., Ressouche E., Canals B., Amabilino D.B., Sporer C., Luneau D., Veciana J., Paulsen C. Subtle competition between ferromagnetic and antiferromagnetic order in a Mn(II)-free radical ferrimagnetic chain. Physical Review B 75, 104429 -1-104429 -11 (2007)

Lindgård P.A., Chatterji T., Prokes K., Sikolenko V., Hoffmann J.U. Magnetic diffuse scattering from Nd above TN and deduced exchange interaction parameters. Journal of Physics Condensed Matter 19, 286201-1-286201-10 (2007)

Löhneysen H.V., Stockert O., Enderle M. Magnetic fluctuations at the field-tuned vs. concentration-tuned quantum phase transition in CeCu6 - x Au x. Journal of Magnetism and Magnetic Materials 310, 822-827 (2007)

Lorenzo J.E., Boullier C., Regnault L.P., Ammerahl U., Revcolevschi A. Dynamical spin chirality and spin anisotropy in Sr14 Cu24 O41: A neutron polarization analysis study. Physical Review B 75, 054418-1- 054418-14 (2007)

Magen C., Ritter C., Morellon L., Algarabel P.A., Ibarra M.R., Tsokol A.O., Gschneidner K.A.,

Pecharsky V.K. Magnetic-field-induced structural transformation in Er5 Si4. Physical Review B 74, 174413-1-174413-8 (2006)

Magnani N., Hiess A., Caciuffo R., Colineau E., Wastin F., Rebizant J., Lander G.H. Magnetic excitations in NpCoGa5: Inelastic neutron scattering experiments. Physical Review B 76, 100404-1-100404-4 (2007)

Malavasi L., Mozzati M.C., Tealdi C., Azzoni C.B., Flor G. Cation doping and oxygen content dependence of magnetic properties in single layered La0.5 Sr1.5 MnO4 manganite. Journal of Magnetism and Magnetic Materials 310, e193-e194 (2007)

Malavasi L., Ritter C., Mozzati M.C., Azzoni C.B., Flor G. Chemical pressure tuning of magnetic coupling in the La1.4 Sr1.6 Mn2 O7 bilayered manganite. Journal of Physical Chemistry C 111, 17173-17175 (2007)

Marcano N., Gómez Sal J.C., Espeso J.I., De Teresa J.M., Algarabel P.A., Paulsen C., Iglesias J.R. Mesoscopic magnetic states in metallic alloys with strong electronic correlations: A percolative scenario for CeNi1- x Cux. Physical Review Letters 98, 166406-1-166406-4 (2007)

Martín Rodríguez D., Plazaola F., Garitaonandia J.S., Cuello G.J. Structural study of the re-entrant spin-glass behaviour of Fe± Al alloys. Journal of Magnetism and Magnetic Materials 316, e488-e491 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Magnetism (7)

Martínez-Blanco D., Gorria P., Pérez M.J., Blanco J.A., González M.A. Low temperature neutron diffraction and magnetization of Fe25 Cu75 solid solutions. Journal of Non-Crystalline Solids 353, 859-861 (2007)

Matsuda M., Takeda M., Nakamura M., Kakurai K., Oosawa A., Lelièvre-Berna E., Chung J.H., Ueda H.,

Takagi H., Lee S.H. Spiral spin structure in the Heisenberg pyrochlore magnet CdCr2 O4. Physical Review B 75, 104415-1-104415-6 (2007)

Mazet T., Ihou-Mouko H., Marêché J.F., Malaman B. Magnetic properties and 119S n hyperfine interaction parameters of LiMn6 Sn6. European Physical Journal B 51, 173-180 (2006)

McCabe E.E., Greaves C. Fluorine insertion reactions into pre-formed metal oxides. Journal of Fluorine Chemistry 128, 448-458 (2007)

McLaughlin A.C., Attfield J.P. A variable field neutron study of the negative magnetoresistive ruthenocu- prate RuSr2Nd0.9Y0.2Ce0.9Cu2O10 - . Journal of Magnetism and Magnetic Materials 310, 1961-1962 (2007)

Melnychenko-Koblyuk N., Grytsiv A., Rogl P., Rotter M., Bauer E., Durand G., Kaldarar H., Lackner R., Michor H., Royanian E., Koza M., Giester G. Clathrate formation in the Ba-Pd-Ge system: Phase equilibria, crystal structure, and physical properties. Physical Review B 76, 144118 -1-144118 -11 (2007)

Michalik J.M., De Teresa J.M., Ritter C., Blasco J., Serrate D., Ibarra M.R., Kapusta C., Freudenberger

J., Kozlova N. High-field magnetization measurements in Sr2 CrReO6 double perovskite: Evidence for orbital contribution to the magnetization. Europhysics Letters 78, 17006 -1-17006-6 (2007)

Mikus H., Deiseroth H.J., Aleksandrov K., Ritter C., Kremer R.K. The magnetic structure of Mn2 GeSe4. European Journal of Inorganic Chemistry 2007, 1515-1518 (2007)

Mirebeau I., Apetrei A., Goncharenko I., Andreica D., Bonville P. Magnetic transition induced by pressure in Gd2 Mo2 O7 as studied by neutron diffraction and SR. Journal of Magnetism and Magnetic Materials 310, 919-921 (2007)

Moussa F., Hennion M., Kober-Lehouelleur P., Reznik D., Petit S., Moudden H., Ivanov A., Mukovskii Y.M., Privezentsev R., Albenque-Rullier F. Spin waves in the ferromagnetic metallic manganites La1- x (Ca1- y Sry ) x MnO3. Physical Review B 76, 064403-1-064403-9 (2007)

Mücksch M., Koza M.M., Mutka H., Ritter C., Cervellino A., Podlesnyak A., Sheptyakov D., Tsurkan V.,

Krimmel A., Horn S., Loidl A. Multi-step magnetic ordering in frustrated thiospinel MnSc2S4. Journal of Physics Condensed Matter 19, 145262-1-145232-6 (2007)

Muñoz A., Alonso J.A., Martínez-Lope M.J., Falcón H., Garcia Hernández M., Morán E. High- pressure synthesis and study of the crystal and magnetic structure of the distorted SeNiO3 and SeMnO3 perovskites. Dalton Transactions , 4936-4943 (2006)

Muñoz A., Alonso J.A., Martínez-Lope M.J., Martínez J.L. Magnetic properties and magnetic structure of HoFeMnO5. Journal of Magnetism and Magnetic Materials 310, 1575-1577 (2007)

Muñoz A., Alonso J.A., Martínez-Lope M.J., Morán E., Escamilla R. Synthesis and study of the crystallographic and magnetic structure of SeCoO3. Physical Review B 73, 104442-1-104442-8 (2006)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Magnetism (8)

Mutka H., Payen C., Bono D., Ehlers G., Fouquet P., Johnson M.R., Mendels P., Mevellec J.Y., Stewart J.R. Phonon-assisted relaxation in a frustrated antiferromagnet. Journal of Magnetism and Magnetic Materials 310, 1325-1327 (2007)

Mutka H., Payen C., Ehlers G., Stewart J.R., Bono D., Mendels P. Low-temperature relaxation in kagome bilayer antiferromagnets. Journal of Physics Condensed Matter 19, 145254-1-145254-6 (2007)

Nemkovski K.S., Mignot J.M., Alekseev P.A., Ivanov A.S., Nefeodova E.V., Rybina A.V., Regnault L.P.,

Iga F., Takabatake T. Polarized-neutron study of spin dynamics in the Kondo insulator YbB12. Physical Review Letters 99, 137204-1-137204-4 (2007)

Normile P.S., Wilkins S.B., Detlefs B., Mannix D., Blackburn E., Bouchenoire L., Bernhoeft N., Lander G.H.

Spectral line shapes of U M2- and As K- edge resonant X-ray scattering in the two antiferromagnetic phases of UAs. Physical Review B 75, 184437-1-184437-10 (2007)

Ochsenbein S.T., Waldmann O., Sieber A., Carver G., Bircher R., Güdel H.U., Davies R.S.G., Timco G.A., Winpenny R.E.P., Mutka H., Fernandez-Alonso F. Standing spin waves in an antiferromagnetic mole- cular Cr6 horseshoe. Europhysics Letters 79, 17003-p1-17003-p6 (2007)

Ogrin F.Y., Weekes S.M., Cubitt B., Wildes A., Drew A., Ross C.A., Jung W., Menon R., Toperverg B. Polarized neutron reflectivity investigation of periodic magnetic rings. IEEE Transactions on Magnetics 43, 2731-2733 (2007)

Pautrat A., Simon C., Goupil C., Mathieu P., Brûlet A., Dewhurst C.D., Rykov A.I. Persistence of an ordered flux line lattice above the second peak in Bi2Sr2CaCu2O8+. Physical Review B 75, 224512-1-224512-5 (2007)

Perry L.K., Ryan D.H., Venturini G., Malaman B. Magnetic ordering in the HfFe6 Ge6- type TbFe6Sn4Ge2 compound. Journal of Alloys and Compounds 436, 1-8 (2007)

Piqué C., Blanco J.A., Burriel R., Abad E., Artigas M., Fernández-Díaz M.T. Influence of 3d -4f interactions in the magnetic phases of R Fex Mn12- x (R=Gd, Tb, and Dy) compounds: Coexistence of ferromagnetism and antiferromagnetism at different crystallographic sites. Physical Review B 75, 224424-1-224424-9 (2007)

Plugaru N., Rubín J., Bartolomé J., Campo J., Cuello G.J., Tovar M., Prokhnenko O. Powder neutron diffraction of Nd3 Co13 - x Nix B2 compounds. Journal of Magnetism and Magnetic Materials 316, e438-e441 (2007)

Poole A., Wills A.S., Lelièvre-Berna E. Magnetic ordering in the XY pyrochlore antiferromagnet

Er2Ti2O7: A spherical neutron polarimetry study. Journal of Physics Condensed Matter 19, 452201-1-452201-6 (2007)

Prado F., Mogni L., Cuello G.J., Caneiro A. Neutron powder diffraction study at high temperature of the Ruddlesden± Popper phase Sr3Fe2O6 + . Solid State Ionics 178, 77-82 (2007)

Prchal J., Javorský P., Detlefs B., Daniš S., Isnard O. Magnetic structures in Dy Ni1- x Cux Al pseudoternaries. Journal of Magnetism and Magnetic Materials 310, e589-e591 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Magnetism (9)

Prchal J., Naka T., Míšek M., Isnard O., Javorský P. Magnetic disorder in RNi1- x Cux Al compounds. Journal of Magnetism and Magnetic Materials 316, e499-e502 (2007)

Qureshi N., Fuess H., Ehrenberg H., Hansen T.C., Ritter C., Prokes K., Podlesnyak A., Schwabe D.

Magnetic properties of the Kagomé mixed compounds (Cox Ni1- x )3 V2 O8. Physical Review B 74, 212407-1-212407-4 (2006)

Qureshi N., Fuess H., Ehrenberg H., Hansen T.C., Schwabe D. Magnetic phase transitions and structures of Co3V2O8. Solid State Communications 142, 169-172 (2007)

Rainford B.D., Stewart J.R., Leavey C.J., Hillier A.D. SR study of the onset of magnetic order in -Mn± Ru alloys. Journal of Magnetism and Magnetic Materials 310, 1314-1315 (2007)

Raymond S., Ressouche E., Knebel G., Aoki D., Flouquet J. Magnetic structure of CeRhIn5 under magnetic field. Journal of Physics Condensed Matter 19, 242204-1-24204-8 (2007)

Retuerto M., García Hernández M., Martínez-Lope M.J., Fernández-Díaz M.T., Attfield J.P., Alonso J.A.

Switching from ferro- to antiferromagnetism in A2CrSbO6 (A = Ca, Sr) double perovskites: A neutron diffraction study. Journal of Materials Chemistry 17, 3555-3561 (2007)

Ritter C., Balaev A., Vorotynov A., Petrakovskii G., Velikanov D.A., Temerov V., Gudim I.

Magnetic structure, magnetic interactions and metamagnetism in terbium iron borate TbFe3(BO3)4: A neutron diffraction and magnetization study. Journal of Physics Condensed Matter 19, 196227-1-196227-17 (2007)

Rùnnow H.M., Jensen J., Parthasarathy R., Aeppli G., Rosenbaum T.F., McMorrow D.F., Kraemer C.

Magnetic excitations near the quantum phase transition in the Ising ferromagnet LiHoF4. Physical Review B 75, 054426-1-1054426-8 (2007)

Robert J., Canals B., Simonet V., Ballou R., Darie C., Ouladdiaf B., Johnson M. Hierarchical geometric frustration in La3Cu2VO9. Journal of Physics Condensed Matter 19, 145280-1-145280-6 (2007)

Rule K.C., McIntyre G.J., Kennedy S.J., Hicks T.J. Single-crystal and powder neutron diffraction experiments on FePS3: Search for the magnetic structure. Physical Review B 76, 134402-1-134402-7 (2007)

Sáez-Puche R., Climent-Pascual E., Ruiz-Bustos R., Alario-Franco M.A., Fernández-Díaz M.T.

Non-collinear magnetic structure of the Sr2ErRuO6 double perovskite. Progress in Solid State Chemistry 35, 211-219 (2007)

Schneidewind A., Mills A.M., Schnelle W., Stockert O., Ouladdiaf B., Ruck M. Competition between

3d and 4f magnetism in Ce2Fe2S5. Journal of Magnetism and Magnetic Materials 310, 1706-1708 (2007)

Schobinger-Papamantellos P., Rodríguez-Carvajal J., Buschow K.H.J. Double symmetry breaking and magnetic transitions in ErFe4Ge2. Journal of Magnetism and Magnetic Materials 310, 63-75 (2007)

Schobinger-Papamantellos P., Rodríguez-Carvajal J., Buschow K.H.J. The multiple q - vector incommen- surate magnetic structure of TbGe3. Journal of Physics Condensed Matter 19, 236201-1-236201-20 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Magnetism (10)

Sechovský V., Vejpravová J., Prokleška J., Prchal J., Svoboda P., Prokeš K., Hoffmann J.U., Komatsubara T.

Double phase transition and magnetic ordering in NdFe2Si2 single crystal. Journal of Magnetism and Magnetic Materials 310, 1755-1757 (2007)

Serrate D., De Teresa J.M., Algarabel P.A., Galibert J., Ritter C., Blasco J., Ibarra M.R. Colossal magne- toresistance in Cax Sr2- x FeReO6 double perovskites due to field-induced phase coexistence. Physical Review B 75, 165109-1-165109-7 (2007)

Serrate D., De Teresa J.M., Ibarra M.R. Double perovskites with ferromagnetism above room temperature. Journal of Physics Condensed Matter 19, 023201-1-023201-86 (2007)

Simpson G.S., Pinston J.A., Balabanski D., Genevey J., Georgiev G., Jolie J., Judson D.S., Orlandi R., Scherillo A., Tsekhanovich I., Urban W., Warr N. High-spin s isomer in 98Zr. Physical Review C 74, 064308-1-064308-6 (2006)

Skoulatos M., Goff J.P., Shannon N., Kaul E.E., Geibel C., Murani A.P., Enderle M., Wildes A.R. Spin correlations in the frustrated square lattice Pb2VO(PO4)2. Journal of Magnetism and Magnetic Materials 310, 1257-1259 (2007)

Stewart J.R., Wills A.S., Leavey C.J., Rainford B.D., Ritter C. The magnetic structure of -MnRu. Journal of Physics Condensed Matter 19, 145291-1-145291-6 (2007)

Streule S., Medarde M., Podlesnyak A., Pomjakushina E., Conder K., Kazakov S., Karpinski J., Mesot J.

Short-range charge ordering in Ho 0.1Sr0.9 CoO3±x (0.15 ≤ x ≤ 0.49). Physical Review B 73, 0244423-1-0244423-8 (2006)

Tabata Y., Kadowaki H., Matsuhira K., Hiroi Z., Aso N., Ressouche E., Fåk B. Kagomé ice state in the dipolar spin ice Dy2Ti2O7. Physical Review Letters 97, 257205-1-257205-4 (2006)

Takeda M., Nakamura M., Kakurai K., Mibu K., Lelièvre-Berna E. One-dimensional and spherical polarization analysis of artificially confined spin-density waves in Cr/Sn multilayers. Physica B 397, 56-58 (2007)

Waldmann O., Bircher R., Carver G., Sieber A., Güdel H.U., Mutka H. Exchange-coupling constants, spin density map, and Q dependence of the inelastic neutron scattering intensity in single-molecule magnets. Physical Review B 75, 174438-1-174438-11 (2007)

Waldmann O., Carver G., Dobe C., Sieber A., Güdel H.U., Mutka H. Direct identification of the minority and majority species in the single-molecule magnet Mn12 -acetate by inelastic neutron scattering. Journal of the American Chemical Society 129, 1526-1527 (2007)

Wawrzynska E., Coldea R., Wheeler E.M., Mazin I.I., Johannes M.D., Sörgel T., Jansen M., Ibberson R.M., Radaelli P.G. Orbital degeneracy removed by charge order in triangular antiferroma- gnet AgNiO2. Physical Review Letters 99, 157204-1-157204-4 (2007)

Wildes A.R., Rùnnow H.M., Roessli B., Harris M.J., Godfrey K.W. Anisotropy and the critical behaviour of the quasi-2D antiferromagnet, MnPS3. Journal of Magnetism and Magnetic Materials 310, 1221-1223 (2007)

Williams A.J., Gillies A., Attfield J.P., Heymann G., Huppertz H., Martínez-Lope M.J., Alonso J.A.

Charge transfer and antiferromagnetic insulator phase in SrRu1± xCrxO3 perovskites: Solid solutions between two itinerant electron oxides. Physical Review B 73, 104409-1-104409-7 (2006)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Magnetism (11)

Wilson S.D., Li S., Zhao J., Mu G., Wen H.H., Lynn J.W., Freeman P.G., Regnault L.P., Habicht K., Dai P. Quantum spin correlations through the superconducting-to-normal phase transition in electron-doped superconducting Pr0.88 LaCe0.12 CuO4- . Proceedings of the National Academy of Sciences of the USA 104, 15259-15263 (2007)

Witte U., Stockert O., Schedler R., Regnault L.P., Loewenhaupt M. Crystalline electric field excitations in CeCu6 studied by single crystal measurements with polarized neutrons. Physica B 397, 20-22 (2007)

Zhao J., Dai P., Li S., Freeman P.G., Onose Y., Tokura Y. Neutron-spin resonance in the optimally electron-doped superconductor Nd1.85 Ce 0.15 CuO4- . Physical Review Letters 99, 017001-1-0170014 (2007)

Zheludev A., Garlea V.O., Masuda T., Manaka H., Regnault L.P., Ressouche E., Grenier B., Chung J.H., Qiu Y., Habicht K., Kiefer K., Boehm M. Dynamics of quantum spin liquid and spin solid phases in IPA-CuCl3 under an applied magnetic field studied with neutron scattering. Physical Review B 76, 054450-1-054450-10 (2007)

Zhou H.D., Wiebe C.R., Jo Y.J., Balicas L., Qiu Y., Copley J.R.D., Ehlers G., Fouquet P., Gardner J.S.

The origin of persistent spin dynamics and residual entropy in the stuffed spin ice Ho2.3Ti1.7 O7- . Journal of Physics Condensed Matter 19, 342201-1-342201-7 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Materials Science

Aguadero A., Alonso J.A., Fernández-Díaz M.T., Escudero M.J., Daza L. In situ high temperature neutron powder diffraction study of La2Ni0.6Cu0.4O4+ in air: Correlation with the electrical behaviour. Journal of Power Sources 169, 17-24 (2007)

Antonov V.E., Antonova T.E., Fedotov V.K., Gnesin B.A., Ivanov A.S., Kolesnikov A.I. Anharmonicity of optical hydrogen vibrations in RhH. Journal of Alloys and Compounds 446 - 447, 508-511 (2007)

Antonov V.E., Beskrovnyy A.I., Fedotov V.K., Ivanov A.S., Khasanov S.S., Kolesnikov A.I., Sakharov M.K., Sashin I.L., Tkacz M. Crystal structure and lattice dynamics of chromium hydrides. Journal of Alloys and Compounds 430, 22-28 (2007)

Arnold T., Chanaa S., Clarke S.M., Cook R.E., Larese J.Z. Structure of an n - butane monolayer adsorbed on magnesium oxide (100). Physical Review B 74, 085421-1-085421-5 (2006)

Bartolomé J.F., De Aza A.H., Martín A., Pastor J.Y., Llorca J., Torrecillas R., Bruno G. Alumina/ zirconia micro/nanocomposites: A new material for biomedical applications with superior sliding wear resistance. Journal of the American Ceramic Society 90, 3177-3184 (2007)

Bellucci S., Balasubramanian C., Cinque G., Marcelli A., Cestelli Guidi M., Piccinini M., Popov A., Soldatov A., Onorato P. Characterization of aluminum nitride nanostructures by XANES and FTIR spec- troscopies with synchrotron radiation. In «NSTI-Nanotech 2006» (2006) pp. 233 - 238

Bellucci S., Balasubramanian C., Ivanov A., Popov A., Schober H. Neutron characterization of aluminium nitride nanotubes. Journal of Neutron Research 14, 287-291 (2006)

Bellucci S., Popov A.I., Balasubramanian C., Cinque G., Marcelli A., Karbovnyk I., Savchyn V., Krutyak N. Luminescence, vibrational and XANES studies of A1N nanomaterials. Radiation Measurements 42, 708-711 (2007)

Bentley P.M., Kilcoyne S.H., Bubb N.L., Ritter C., Dewhurst C.D., Wood D.J. Kinetic neutron diffraction and SANS studies of phase formation in bioactive machinable glass ceramics. Biomedical Materials 2, 151-157 (2007)

Bohnen K.P., Heid R., de la Peña Seaman O., Renker B., Adelmann P., Schober H. Lattice dynamics of RuO2: Theory and experiment. Physical Review B 75, 092301-1-092301-4 (2007)

Bolesta I., Velgosh S., Datsiuk Y., Karbovnyk I., Lesivtsiv V., Popov A.I., Bellucci S., Cestelli Guidi

M., Piccinini M. Optical, infrared and electron-microscopy studies of metallic clusters (Cdi )n in layered CdI2 crystals. Radiation Measurements 42, 851-854 (2007)

Bozin E.S., Qiu X., Worhatch R.J., Paglia G., Schmid M., Radaelli P.G., Mitchell J.F., Chatterji T.,

Proffen T., Billinge S.J.L. Utilizing total scattering to study the Jahn-Teller transition in La1- xCax MnO3. Zeitschrift für Kristallographie Supplement 26, 429-434 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Materials Science (2)

Bo in E.S., Schmidt M., Deconinck H., Paglia G., Mitchell J.F., Chatterji T., Radaelli P.G., Proffen T., Billinge S.J.L. Understanding the insulating phase in colossal magnetoresistance manganites:

Shortening of the Jahn-Teller long-bond across the phase diagram of La1- xCax MnO3. Physical Review Letters 98, 137203-1-137203-4 (2007)

Casas-Cabanas M., Rodríguez-Carvajal J., Oro-Sole J., Palacín M.R. A survey of diverse approxima- tions for microstructural characterization using powder diffraction data: -Ni(OH)2, a case study. Materials Research Society Symposium Proceedings 972, 227-238 (2007)

Chorro M., Cambedouzou J., Iwasiewicz-Wabnig A., Noé L., Rols S., Monthioux M., Sundqvist B.,

Launois P. Discriminated structural behaviour of C60 and C70 peapods under extreme conditions. Europhysics Letters 79, 56003-p1-p56003-p5 (2007)

Coppola R., Lindau R., Magnani M., May R.P., Möslang A., Valli M. Radiation damage studies in martensitic steels for nuclear applications using polarised small-angle neutron scattering. In «New Developments in Condensed Matter Physics» Chang J.V. Ed. (Nova Science Publishers, 2006) pp. 41-51

Coppola R., Lindau R., Magnani M., May R.P., Möslang A., Valli M. Microstructural investigation, using small-angle neutron scattering (SANS), of Optifer steel after low dose neutron irradiation and subsequent high temperature tempering. Journal of Nuclear Materials 367-370, 377-381 (2007)

Coppola R., Lindau R., May R.P., Möslang A., Valli M. Microstructural investigation of low-dose neutron irradiation effects in martensitic steels for nuclear application by means of small-angle neutron scattering. Journal of Applied Crystallography 40, s142-s146 (2007)

Davydov V.A., Rakhmanina A.V., Rols S., Agafonov V., Pulikkathara M.X., Vander Wal R.L., Khabashesku V.N. Size-dependent phase transition of diamond to graphite at high pressures. Journal of Physical Chemistry C 111, 12918-12925 (2007) de Rango P., Chaise A., Charbonnier J., Fruchart D., Jehan M., Marty P., Miraglia S., Rivoirard S., Skryabina N. Nanostructured magnesium hydride for pilot tank development. Journal of Alloys and Compounds 446 - 447, 52-57 (2007)

Ganguly S., Fitzpatrick M.E., Edwards L. Use of neutron and synchrotron X-ray diffraction for evaluation of residual stresses in a 2024-T351 aluminum alloy variable-polarity plasma-arc weld. Metallurgical and Materials Transactions A 37, 411-420 (2006)

Garces G., Bruno G., Wanner A. Load transfer in short fibre reinforced metal matrix composites. Acta Materialia 55, 5389-5400 (2007)

Georgiev P.A., Albinati A., Mojet B.L., Ollivier J., Eckert J. Observation of exceptionally strong 2 binding of molecular hydrogen in a porous material: Formation of an -H2 complex in a Cu-exchanged ZSM-5 zeolite . Journal of the American Chemical Society 129, 8086-8087 (2007)

Golosovsky I., Dvornikov V., Hansen T., Fokin A., Koroleva E., Korotkov L., Naberezhnov A., Tovar M. Structure and conductivity of nanostructured sodium nitrite. Solid State Phenomena 115, 221-228 (2006)

Hill R., Calver A., Stamboulis A., Bubb N. Real-time nucleation and crystallization studies of a fluorapatite glass± ceramics using small-angle neutron scattering and neutron diffraction. Journal of the American Ceramic Society 90, 763-768 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Materials Science (3)

Janoschek M., Klimko S., Gähler R., Roessli B., Böni P. Spherical neutron polarimetry with MuPAD. Physica B 397, 125-130 (2007)

Lambri O.A., Cuello G.J., Riehemann W., Lucioni J. On the precipitation processes in commercial QE22 magnesium alloy. International Journal of Materials Research 98, 501-505 (2007)

Larese J.Z., Frazier L., Adams M.A., Arnold T., Hinde R.J., Ramirez-Cuesta A.J. Direct observation of molecular hydrogen binding to magnesium oxide (100) surfaces. Physica B 385 - 386, 144-146 (2006)

Lemée-Cailleau M.H., Collet E., Buron-Le Cointe M., Grach N., Ouladdiaf B., Moussa F., Hasegawa T., Takahashi Y., Roisnel T., Cailleau H. Down to the duantum limit at the neutral-to-Ionic phase transition of (BEDT-TTF)-(ClMe-TCNQ): Symmetry analysis and phase diagram. Journal of Physical Chemistry B 111, 6167-6172 (2007)

Liu E., Dore J.C., Webber J.B.W., Khushalani D., Jähnert S., Findenegg G.H., Hansen T. Neutron diffraction and NMR relaxation studies of structural variation and phase transformations for water/ice in SBA-15 silica: I. The over-filled case. Journal of Physics Condensed Matter 18, 10009-10028 (2006)

Mazumder S., Loidl R., Rauch H. Dynamical scaling of the structure factor for mesoscopic structures with non-Euclidean fractal morphology. Physical Review B 76, 064205-1-064205-8 (2007)

Miraglia S., Fruchart D., Skryabina N., Shelyapina M., Ouladdiaf B., Hlil E.K., de Rango P.,

Charbonnier J. Hydrogen-induced structural transformation in TiV0.8Cr1.2 studied by in situ neutron diffraction. Journal of Alloys and Compounds 442, 49-54 (2007)

Monni M., Affronte M., Bernini C., Di Castro D., Ferdeghini C., Lavagnini M., Manfrinetti P., Orecchini A., Palenzona A., Petrillo C., Postorino P., Sacchetti A., Sacchetti F., Putti M. Role of charge doping and lattice distortions in codoped Mg1- x (AlLi)x B2 compounds. Physica C 460 - 462, 598-599 (2007)

Monni M., Ferdeghini C., Putti M., Manfrinetti P., Palenzona A., Affronte M., Postorino P., Lavagnini M., Sacchetti A., Di Castro D., Sacchetti F., Petrillo C., Orecchini A. Role of charge doping and lattice distortions in codoped Mg1± x (AlLi)x B2 compounds. Physical Review B 73, 214508-1-214508-11 (2006)

Morozov S.I., Ivanov A.S. Low-energy thermal excitations in the V-O system. JETP Letters 84, 509-512 (2006)

Noudem J.G., Meslin S., Horvath D., Harnois C., Chateigner D., Eve S., Gomina M., Chaud X., Murakami M. Fabrication of textured YBCO bulks with artificial holes. Physica C 463 - 465, 301-307 (2007)

Noudem J.G., Meslin S., Horvath D., Harnois C., Chateigner D., Ouladdiaf B., Eve S., Gomina M., Chaud X., Murakami M. Infiltration and top seed growth-textured YBCO bulks with multiple holes. Journal of the American Ceramic Society 90, 2784-2790 (2007)

Parker J.E., Clarke S.M. Solid monolayers of fluorocarbons adsorbed on graphite from liquids. Colloids and Surfaces A 298, 145-147 (2007)

Parker J.E., Clarke S.M., Perdigón A.C. Preferential adsorption of solid monolayers of hydrocarbons over fluorocarbons at the solid/liquid interface. Surface Science 601, 4149-4153 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Materials Science (4)

Perdigón A.C., Clarke S.M., Aston M. Neutron diffraction study of the orientational order in filter cakes made of kaolinite under laminar and turbulent cross-flow. Journal of Membrane Science 298, 80-91 (2007)

Peverini L., Ziegler E., Bigault T., Kozhevnikov I. Dynamic scaling of roughness at the early stage of tungsten film growth. Physical Review B 76, 045411-1-045411-5 (2007)

Picot C., Audouin F., Mathis C. Solutions of stars based on C60. Structural behavior as revealed by small angle neutron scattering. Macromolecules 40, 1643-1656 (2007)

Richard M.L., Feuchtwanger J., Allen S.M., O' Handley R.C., Lázpita P., Barandiarán J.M., Gutiérrez J., Ouladdiaf B., Mondelli C., Lograsso T., Schlagel D. Chemical order in off-stoichiometric Ni-Mn-Ga ferromagnetic shape-memory alloys studied with neutron diffraction. Philosophical Magazine 87, 3437-3447 (2007)

Riley D.P., Kisi E.H. The design of crystalline precursors for the synthesis of M n -1 AX n phases and their application to Ti3 AlC2. Journal of the American Ceramic Society 90, 2231-2235 (2007)

Sánchez-Alarcos V., Recarte V., Pérez-Landazábal J.I., Cuello G.J. Correlation between atomic order and the characteristics of the structural and magnetic transformations in Ni± Mn± Ga shape memory alloys. Acta Materialia 55, 3883-3889 (2007)

Shiryaev A.A. Small-angle neutron scattering from extended defects in diamonds. Journal of Applied Crystallography 40, s116-s120 (2007)

Strässle T., Klotz S., Hamel G., Koza M.M., Schober H. Experimental evidence for a crossover between two distinct mechanisms of amorphization in ice Ih under pressure. Physical Review Letters 99, 175501-1-175501-4 (2007)

Trinker M., Jericha E., Bouwman W.G., Loidl R., Rauch H. Analysis of artificial silicon microstructures by ultra-small-angle and spin-echo small-angle neutron scattering. Nuclear Instruments and Methods in Physics Research A 579, 1081-1089 (2007)

Triolo R., Lo Celso F., Gorgoni C., Pallante P., Schwahn D., Baron M. Mesoscopic structure of marble determined by combined USANS and SANS. Journal of Neutron Research 14, 59-67 (2006)

Tronel F., Guerlou-Demourgues L., Ménétrier M., Croguennec L., Goubault L., Bernard P., Delmas C. New spinel cobalt oxides, potential conductive additives for the positive electrode of Ni-MH batteries. Chemistry of Materials 18, 5840-5851 (2006)

Wilmer D., Seydel T., Kreuer K.D. Proton diffusion in hydrated acceptor-doped barium zirconate. Materials Research Society Symposium Proceedings 972, 15-20 (2007)

Zhukovskii Y.F., Pugno N., Popov A.I., Balasubramanian C., Bellucci S. Influence of F centres on structural and electronic properties of AlN single-walled nanotubes. Journal of Physics Condensed Matter 19, 395021-1-395021-18 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Applied Physics, Instrumentation and Techniques

Abdushukurov D.A., Abduvokhidov M.A., Bondarenko D.V., Muminov K.K., Toshov T.A., Chistyakov D.Y. Modeling the registration efficiency of thermal neutrons by gadolinium foils. Journal of Instrumentation 2, 4001-1-4001-12 (2007)

Altarev I., Frei A., Geltenbort P., Gutsmiedl E., Hartman F.J., Müller A.R., Paul S., Plonka C., Tortorella D. A method for evaluating the transmission properties of ultracold-neutron guides. Nuclear Instruments and Methods in Physics Research A 570, 101-106 (2007)

Babcock E., Petoukhov A., Chastagnier J., Jullien D., Lelièvre-Berna E., Andersen K.H., Georgii R., Malasovich S., Boag S., Frost C.D., Parnell S.R. AFP flipper devices: Polarized 3He spin flipper and shorter wavelength neutron flipper. Physica B 397, 172-175 (2007)

Barrière N., von Ballmoos P., Bastie P., Courtois P., Abrosimov N.V., Andersen K., Halloin H., Skinner G., Smither R.K. Second generation crystals for Laue lens applications. Proceedings SPIE 6266, 62662D-1-62662D-9 (2006)

Bleif H.J., Clemens D., Eads A., Fox W., Gebauer B., Geevers M., Herbach C.M., Lozowoski W., Mezei F., Peters J., Sokol P., Solberg K., Vanderwerp J., Visser G., Wilpert T., Wulf F. Square single- wire detectors for neutron diffraction studies. Nuclear Instruments and Methods in Physics Research A 580, 1110-1114 (2007)

Boag S., Parnell S.R., Frost C.D., Andersen K.H., Babcock E. Demonstration of the use of polarised 3He as a broadband polariser on a pulsed time-of-flight neutron source. Physica B 397, 179-181 (2007)

Boehm M., Roux S., Hiess A., Kulda J. ThALESÐ towards the next generation cold neutron three-axis spectrometer. Journal of Magnetism and Magnetic Materials 310, e965-e967 (2007)

Börner H.G. Precision gamma-ray spectroscopy at the Institut Laue Langevin. AIP Conference Proceedings 819, 511-517 (2006)

Burkovskii R.G., Vakhrushev S.B., Zvorykina O.I., Naberezhnov A.A., Okuneva N.M., Filimonov A.V. Monte carlo simulation and optimization of three-axis neutron spectrometer for the PIK reactor. Crystallography Reports 52, 552-557 (2007)

Courtois P., Bigault T., Andersen K.H., Baudin-Cavallo J., Ben Saïdane K., Berneron M., El-Aazzouzzi A., Gorny D., Graf W., Guiblain T., Hehn R., Hetzler E., Menthonnex C., Mestrallet B., Dewhurst C. Status and recent developments in diffractive neutron optics at the ILL. Physica B 385 - 386, 1271-1273 (2006)

Cussen L.D. Better powder diffractometers. IIÐ Optimal choice of U, V and W. Nuclear Instruments and Methods in Physics Research A 583, 394-406 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Applied Physics, Instrumentation and Techniques (2)

De Haan V.O., Plomp J., Bouwman W.G., Trinker M., Rekveldt M.T., Duif C.P., Jericha E., Rauch H., Van Well A.A. Phase-object approximation in small-angle neutron scattering experiments on silicon gratings. Journal of Applied Crystallography 40, 151-157 (2007)

Fally M., Pruner C., Rupp R.A., Krexner G. Neutron physics with photorefractive materials. In «Photorefractive Materials and Their Applications 3» Guenter P., Huignard J.P. Eds. (Springer, 2007) pp. 321-353

Falus P., Felcher G.P., Maier R., Major J., Vorobiev A. Is spin-echo resolved grazing incident scattering (SERGIS) useful to study dynamics at surfaces and interfaces?. Journal of Neutron Research 14, 229-238 (2006)

Fouquet P., Ehlers G., Farago B., Pappas C., Mezei F. The wide-angle neutron spin echo spectrometer project WASP. Journal of Neutron Research 15, 39-47 (2007)

Frontera F., Pisa A., Carassiti V., Evangelisti F., Loffredo G., Pellicciotta D., Andersen K.H., Courtois P., Amati L., Caroli E., Franceschini T., Landini G., Silvestri S., Stephen J.B. Gamma-ray lens development status for a European gamma-ray imager. Proceedings SPIE 6266, 626627-1-626627-12 (2006)

Gukasov A., Goujon A., Meuriot J.L., Person C., Exil G., Koskas G. Super-6T2, a new position-sensitive detector polarized neutron diffractometer. Physica B 397, 131-134 (2007)

Hasegawa Y., Loidl R., Badurek G., Baron M., Rauch H. Quantum contextuality in a single-neutron optical experiment. Physical Review Letters 97, 230401-1-230401-4 (2006)

Ivanov A., Palleau P. LAGRANGE Large Area GRaphite ANalyser for Genuine Excitations a neutron spectrometer for studies of high energy dynamics in condensed matter. Internal report (2007)

Jericha E., Badurek G., Trinker M. Ultra-small-angle scattering with polarized neutrons. Physica B 397, 88-90 (2007)

Köster U., Arndt O., Catherall R., Correia J.G., Crepieux B., Eichler R., Fernier P., Fraile L.M., Hennrich S., Johnston K., Lukic S., Neuhausen J., Nara Singh B.S., Pfeiffer B., Siesling E. ISOL beams of hafnium isotopes and isomers. European Physical Journal Special Topics 150, 293-296 (2007)

Köster U., Carbonez P., Dorsival A., Dvorak J., Eichler R., Fernandes S., Franberg H., Neuhausen J., Novackova Z., Wilfinger R., Yakushev A. (Im-)possible ISOL beams. European Physical Journal Special Topics 150, 285-291 (2007)

Lelièvre-Berna E. Mid-term report of the NMI3 neutron spin filter project. Physica B 397, 162-167 (2007)

Lelièvre-Berna E., Brown P.J., Tasset F. Optimised polarisation measurements on Bragg peaks. Physica B 397, 138-140 (2007)

Lelièvre-Berna E., Brown P.J., Tasset F., Kakurai K., Takeda M., Regnault L.P. Precision manipulation of the neutron polarisation vector. Physica B 397, 120-124 (2007)

Lieutenant K., Lindner P., Gähler R. A new design for the standard pinhole small-angle neutron scattering instrument D11. Journal of Applied Crystallography 40, 1056-1063 (2007) Annual Report 2007 Publications NEUTRONS FOR SCIENCE Applied Physics, Instrumentation and Techniques (3)

Oberstedt A., Oberstedt S. Energy degrader technique for light-charged particle spectroscopy at LOHENGRIN. Nuclear Instruments and Methods in Physics Research A 570, 51-54 (2007)

Rodríguez Palomino L.A., Dawidowski J., Blostein J.J., Cuello G.J. Data processing method for neutron diffraction experiments. Nuclear Instruments and Methods in Physics Research B 258, 453-470 (2007)

Stewart J.R., Andersen K.H., Stride J.A., Mutka H., Schober H. The assets of crystal monochromator- Fermi chopper time-of-flight on continuous sources - potential for high efficiency PASTIS operation. Journal of Neutron Research 15, 95-104 (2007)

Stewart J.R., Andersen K.H., Thomas M., Barthelemy J.F. Reference design for the PASTIS 3He spin-filter and coil set. Internal report (2007)

Van Esch P. Capacity formulas in MWPC: Some critical reflections. Journal of Instrumentation 1, P12001-1-1P12001-5 (2006)

Van Esch P. Multiple hits in wire chambers and other particle detectors. Journal of Instrumentation 2, P09004-1-P09004-15 (2007)

Wildes A.R. Neutron polarization analysis corrections made easy. Neutron News 17, 17-25 (2006)

Wright A.C., Cole J.M., Newport R.J., Fisher C.E., Clarke S.J., Sinclair R.N., Fischer H.E., Cuello G.J.

The neutron diffraction anomalous dispersion technique and its application to vitreous Sm2 O3´4P2 O5. Nuclear Instruments and Methods in Physics Research A 571, 622-635 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Nuclear and Particle Physics

Abele H. The Neutron. Its properties and basic interactions. Progress in Particle and Nuclear Physics 60, 1-81 (2007)

Adhikari R., Cheng Y., Meyerovich A.E., Nesvizhevsky V.V. Quantum size effect and biased diffusion of gravitationally bound neutrons in a rough waveguide. Physical Review A 75, 063613-1-063613-12 (2007)

Baessler S., Nesvizhevsky V.V., Protasov K.V., Voronin A.Y. Constraint on the coupling of axionlike particles to matter via an ultracold neutron gravitational experiment. Physical Review D 75, 075006-1-075006-4 (2007)

Baker C.A., Doyle D.D., Geltenbort P., Green K., van der Grinten M.G.D., Harris P.G., Iaydjiev P., Ivanov S.N., May D.J.R., Pendlebury J.M., Richardson J.D., Shiers D., Smith K.F. Reply on comment on «Improved experimental limit on the electric dipole moment of the neutron». Physical Review Letters 98, 149102-1 (2007)

Ban G., Bodek K., Daum M., Henneck R., Heule S., Kasprzak M., Khomytov N., Kirch K., Knecht A., Kistryn S., Knowles P., Kuzniak M., Lefort T., Naviliat-Cuncic O., Pichlmaier A., Plonka C., Quémener G., Rebetez M., Rebreyend D., Rogel G., Sabirov B.M., Tur M., Weis A., Zejma J. Towards a new measurement of the neutron electric dipole moment. Hyperfine Interactions 172, 41-43 (2006)

Birgersson E., Oberstedt S., Oberstedt A., Hambsch F.J., Rochman D., Tsekhanovich I., Raman S. Light 251 fission-fragment mass distribution from the reaction Cf(n t h , f ). Nuclear Physics A 791, 1-23 (2007)

Bonneau L., Quentin P., Mikhailov I.N. Scission configurations and their implication in fission-fragment angular momenta. Physical Review C 75, 064313-1-064313-29 (2007)

Cribier M. Neutrinos and Non-proliferation in Europe. Earth, Moon, and Planets 99, 331-341 (2006)

De Smet L., Wagemans C., Goeminne G., Heyse J., Van Gils J. Experimental determination of the 36Cl (n,p)36 S and 36Cl (n,)33 P reaction cross sections and the consequences on the origin of 36S. Physical Review C 75, 034617-1-034617-8 (2007)

Frank A.I., Geltenbort P., Jentschel M., Kulin G.V., Kustov D.V., Nosov V.G., Strepetov A.N. New gravitational experiment with ultracold neutrons. JETP Letters 86, 225-229 (2007)

Frank A.I., Geltenbort P., Kulin G.V., Kustov D.V., Nosov V.G., Strepetov A.N. Effect of accelerating matter in neutron optics. JETP Letters 84, 363-367 (2006)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Nuclear and Particle Physics (2)

Frei A., Sobolev Y., Altarev I., Eberhardt K., Gschrey A., Gutsmiedl E., Hackl R., Hampel G., Hartmann F.J., Heil W., Kratz J.V., Lauer T., Lizon Aguilar A., Müller A.R., Paul S., Pokotilovski Y., Schmid W., Tassini L., Tortorella D., Trautmann N., Trinks U., Wiehl N. First production of ultracold neutrons with a solid deuterium source at the pulsed reactor TRIGA Mainz. European Physical Journal A 34, 119-127 (2007)

Goennenwein F., Mutterer M., Gagarski A., Guseva I., Petrov G., Sokolov V., Zavarukhina T., Gusev Y., von Kalben J., Nesvizhevsky V., Soldner T. Rotation of the compound nucleus 236U* in the fission reaction 235U(n,f ) induced by cold polarised neutrons. Physics Letters B 652, 13-20 (2007)

Korgull A., Mach H., Brown B.A., Covello A., Gargano A., Fogelberg B., Kurcewicz W., Werner-Malento E., Orlandi R., Sawicka M. On the unusual properties of the 282 keV state in 135Sb. European Physical Journal A 32, 25-29 (2007)

Kotomin E.A., Popov A.I. The kinetics of radiation-induced point defect aggregation and metallic colloid formation in ionic solids. In «Radiation Effects in Solids» Sickafus K.E. et al. Eds. (Kluwer Academic Publishers, 2007) pp. 153-192

Kröll T., Behrens T., Krücken R., Faestermann T., Gernhäuser R., Mahgoub M., Maierbeck P., Münch M., Ames F., Habs D., Kester O., Lutter R., Morgan T., Pasini M., Rudolph K., Thirolf P., Bildstein V., Niedermaier O., Scheit H., Schwalm D., Martin D., Scherillo A., Warr N., Weisshaar D., Iwanicki J., Butler P., Cederkäll J., Delahaye P., Fraile L.M., Georgiev G., Köster U., Sieber T., Wenander F., Franchoo S., Hurst A., Huyse M., Ivanov O., Mayet P., Stefanescu I., van de Walle J., Van Duppen P., Pantea M., Davinson T. Coulomb excitation of neutron-rich Cd isotopes at REX-ISOLDE. AIP Conference Proceedings 831, 119-123 (2006)

Mach H., Fraile L.M., Arndt O., Blazhev A., Boelaert N., Borge M.J.G., Boutami R., Bradley H., Braun N., Brown B.A., Butler P.A., Covello A., Dlouhy Z., Fransen C., Fynbo H.O.U., Gargano A., Hinke C., Hoff P., Joinet A., Jokinen A., Jolie J., Köster U., Korgul A., Kratz K.L., Kröll T., Kurcewicz W., Nyberg J., Reillo E.M., Ruchowska E., Schwerdtfeger W., Simpson G.S., Stanoiu M., Tengblad O., Thirolf P.G., Ugryumov V., Walters W.B. The single-particle and collective features in the nuclei just above 132Sn. Acta Physica Polonica B 38, 1213-1215 (2007)

Mezhov-Deglin L.P., Efimov V.B., Levchenko A.A., Kolmakov G.V., Lokhov A.V., Nesvizhevsky V.V. Search for new tool for production of ultracold neutrons. AIP Conference Proceedings 850, 380-381 (2006)

Mezhov-Deglin L.P., Efimov V.B., Lokhov A.V., Lychagin E.V., Muzychko A.Y., Nesvizhevsky V.V., Strelkov A.V. Scattering of cold neutrons on gel samples formed by impurity clusters in superfluid He-II. Journal of Low Temperature Physics 148, 833-837 (2007)

Nesvizhevsky V.V., Pignol G., Protasov K.V. Thermalization of neutrons by ultracold nanoparticles. AIP Conference Proceedings 850, 1679-1682 (2006)

Nesvizhevsky V.V., Pignol G., Protasov K.V., Quémener G., Forest D., Ganau P., Mackowski J.M., Michel C., Montorio J.L., Morgado N., Pinard L., Remillieux A. Comparison of specularly reflecting mirrors for GRANIT. Nuclear Instruments and Methods in Physics Research A 578, 435-438 (2007)

Nir-El Y., Haquin G., Yungreiss Z., Hass M., Goldring G., Chamoli S.K., Nara Singh B.S., Lakshmi S., Köster U., Champault N., Dorsival A., Georgiev G., Fedoseyev V.N., Marsh B.A., Schumann D., Heidenreich G., Teichmann S. Precision measurement of the decay rate of 7Be in host materials. Physical Review C 75, 012801-1-012801-4 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Nuclear and Particle Physics (3

Pignol G., Protasov K., Nesvizhevsky V. A note on spontaneous emission of gravitons by a quantum bouncer. Classical and Quantum Gravity 24, 2439-2441 (2007)

Pinston J.A., Urban W., Droste C., Rzaca-Urban T., Genevey J., Simpson G., Durell J.L., Smith A.G., Varley B.J., Ahmad I. Triaxiality in 105Mo and 107Mo from the low to intermediate spin region. Physical Review C 74, 064304-1-064304-10 (2006)

Rzaca-Urban T., Pagowaska K., Urban W., Zlomaniec A., Genevey J., Pinston J.A., Simpson G.S., Saha Sarkar M., Sarkar S., Faust H., Scherillo A., Tsekhanovich I., Orlandi R., Durell J.L., Smith A.G., Ahmand I. First observation of excited states in the 138I nucleus. Physical Review C 75, 054319-1-054319-8 (2007)

Schmidt-Wellenburg P., Barnard J., Geltenbort P., Nesvizhevsky V.V., Plonka C., Soldner T., Zimmer O. Efficient extraction of a collimated ultra-cold neutron beam using diffusive channels. Nuclear Instruments and Methods in Physics Research A 577, 623-625 (2007)

Schumann M., Soldner T., Deissenroth M., Glück F., Krempel J., Kreuz M., Märkisch B., Mund D., Petoukhov A., Abele H. Measurement of the neutrino asymmetry parameter B in neutron decay. Physical Review Letters 99, 191803-1-191803-4 (2007)

Seliverstov M., Andreyev A., Barré N., De Witte H., Fedorov D., Fedoseyev V., Franchoo S., Genevey J., Huber G., Huyse M., Köster U., Kunz P., Lesher S., Marsh B., Roussière B., Sauvage J., Van Duppen P., Volkov Y. Study of the neutron deficient 182±1 90 Pb isotopes by simultaneous atomic- and nuclear- spectroscopy. Hyperfine Interactions 171, 225-231 (2006)

Simpson G., Genevey J., Pinston J.A., Köster U., Orlandi R., Scherillo A., Tsekhanovich I.A. Excitation energy and deformation of the 1/2+[431] intruder band in 107 Tc. Physical Review C 75, 027301-1-027301-4 (2007)

Simpson G.S., Angelique J.C., Genevey J., Pinston J.A., Covello A., Gargano A., Köster U., Orlandi R., Scherillo A. New information on excited states below the s isomer in 136Sb. Physical Review C 76, 041303-1-041303-5 (2007)

Stan-Sion C., Letourneau A., Reithmeier H., Lazarev V., Enachescu M., Nolte E. AMS measurement of the neutron capture cross-section 209Bi(n,) 210 mBi. Nuclear Instruments and Methods in Physics Research B 259, 739-744 (2007)

Stone J.R., Goldring G., Stone N.J., Severijns N., Hass M., Zakoucky D., Giles T., Köster U., Kraev I.S., Lakshmi S., Lindroos M., Wauters F. Confirmation of parity violation in the decay of 180 Hf m. Physical Review C 76, 025502-1-025502-13 (2007)

Val' Skii G.V., Vorob' ev A.S., Gagarskii A.M., Guseva I.S., Gönnenwein F., Zavarukhina T.A., Kopach Y.N., Krinitsyn D.O., Mutterer M., Petrov G.A., Petrova V.I., Sokolov V.E., Shcherbakov O.A. Experimental studies of nuclear fission dynamics near the scission point. Bulletin of the Russian Academy of Sciences. Physics (Izvestiia Akademii Nauk Seriia Fizicheskaia) 71, 354-362 (2007)

Van de Walle J., Aksouh F., Ames F., Behrens T., Bildstein V., Blazhev A., Cederkäll J., Clément E., Cocolios T.E., Davinson T., Delahaye P., Eberth J., Ekström A., Fedorov D.V., Fedosseev V.N., Fraile L.M., Franchoo S., Gernhäuser R., Georgiev G., Habs D., Heyde K., Huber G., Huyse M., Ibrahim F., Ivanov O., Iwanicki J., Jolie J., Kester O., Köster U., Kröll T., Krücken R., Lauer M., Lisetskiy A.F., Lutter R., Marsh B.A., Mayet P., Niedermaier O., Nilsson T., Pantea M., Perru O., Raabe R., Reiter P., Sawicka M., Scheit H., Schrieder G., Schwalm D., Seliverstov M.D., Sieber T., Sletten G., Smirnova N., Stanoiu M., Stefanescu I., Thomas J.C., Valiente-Dobón J.J., Van Duppen P., Verney D., Voulot D., Warr N., Weisshaar D., Wenander F., Wolf B.H., Zielinska M. Coulomb excitation of neutron-rich Zn isotopes: + 80 First observation of the 21 state in Zn. Physical Review Letters 99, 142501-1-142501-4 (2007) Annual Report 2007 Publications NEUTRONS FOR SCIENCE Nuclear and Particle Physics (4)

Van der Grinten M.G.D., Baker C.A., Green K., Iaydjiev P.S., Ivanov S.N., Doyle D.D., Harris P.G., May D.J.R., Pendlebury J.M., Richardson D.J., Shiers D.B., Smith K.F., Geltenbort P. Search for the electric dipole moment of the neutron. AIP Conference Proceedings 842, 802-804 (2006)

Vermeulen N., Chamoli S.K., Daugas J.M., Hass M., Balabanski D.L., Delaroche J.P., de Oliveira-Santos F., Georgiev G., Girod M., Goldring G., Goutte H., Grévy S., Matea I., Morel P., Nara Singh B.S., Penionzkevivh Y.E., Perrot L., Perru O., Péru S., Roig O., Sarazin F., Simpson G.S., Sobolev Y., Stefan I., Stodel C., Yordanov D.T., Neyens G. First isomeric quadrupole moment measured in fragmentation reactions: The case of 61Fem (9/2+). Physical Review C 75, 051302-1-051302-4 (2007)

Von Egidy T., Wirth H.F., Tomandl I., Honzátko J. Complete (n,) level scheme of 124 Te. Physical Review C 74, 034319-1-034319-23 (2006)

Westphal A., Abele H., Baessler S., Nesvizhevsky V.V., Protasov K.V., Voronin A.Y. A quantum mechanical description of the experiment on the observation of gravitationally bound states. European Physical Journal C 51, 367-375 (2007)

White E.R., Mach H., Fraile L.M., Köster U., Arndt O., Blazhev A., Boelaert N., Borge M.J.G., Boutami R., Bradley H., Braun N., Dlouhy Z., Fransen C., Fynbo H.O.U., Hinke C., Hoff P., Joinet A., Jokinen A., Jolie J., Korgul A., Kratz K.L., Kröll T., Kurcewicz W., Nyberg J., Reillo E.M., Ruchowska E., Schwerdtfeger W., Simpson G.S., Stanoiu M., Tengblad O., Thirolf P.G., Ugryumov V., Walters W.B. Lifetime measurement of the 167.1 keV state in 41Ar. Physical Review C 76, 057303-1-057303-4 (2007)

Zimmer O., Baumann K., Fertl M., Franke B., Mironov S., Plonka C., Rich D., Schmidt-Wellenburg P., Wirth H.F., van den Brandt B. Superfluid-helium converter for accumulation and extraction of ultracold neutrons. Physical Review Letters 99, 104801-1-104801-4 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Other

Bellucci S., Bolesta I., Cestelli Guidi M., Karbovnyk I., Lesivciv V., Micciulla F., Pastore R., Popov A.I.,

Velgosh S. Cadmium clusters in CdI2 layered crystals: The influence on the optical properties. Journal of Physics Condensed Matter 19, 395015-1-395015-9 (2007)

Bowron D.T., Finney J.L. Association and dissociation of an aqueous amphiphile at elevated temperatures. Journal of Physical Chemistry B 111, 9838-9852 (2007)

D' Avino G., Girlando A., Painelli A., Lemée-Cailleau M.H., Soos Z.G. Anomalous dispersion of optical phonons at the neutral-ionic transition: Evidence from diffuse X-ray scattering. Physical Review Letters 99, 156407-1-156407-4 (2007)

Gonzalez-Silveira M., Rodriguez-Viejo J., Clavaguera-Mora M.T., Bigault T., Lábár J.L. Time resolved X-ray reflectivity study of interfacial reactions in Cu/Mg thin films during heat treatment. Physical Review B 75, 075419-1-075419-6 (2007)

Ravy S., Le Bolloc' h D., Currat R., Fluerasu A., Mocuta C., Dkhil B. SrTiO3 displacive transition revisited via coherent X-ray diffraction. Physical Review Letters 98, 105501-1-10501-4 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Physics

Atchison F., Blau B., Daum M., Fierlinger P., Geltenbort P., Gupta M., Henneck R., Heule S., Kasprzak M., Knecht A., Kuzniak M., Kirch K., Meier M., Pichlmaier A., Reiser R., Theiler B., Zimmer O., Zsigmond G. Measurement of the Fermi potential of diamond-like carbon and other materials. Nuclear Instruments and Methods in Physics Research B 260, 647-656 (2007)

Atchison F., Brys T., Daum M., Fierlinger P., Geltenbort P., Henneck R., Heule S., Kasprzak M., Kirch K., Pichlmaier A., Plonka C., Straumann U., Wermelinger C., Zsigmond G. Loss and spinflip probabilities for ultracold neutrons interacting with diamondlike carbon and beryllium surfaces. Physical Review C 76, 044001-1-044001-18 (2007)

Borca C.N., Ristoiu D., Jeong H.K., Komesu T., Caruso A.N., Pierre J., Ranno L., Nozières J.P., Dowben P.A. Epitaxial growth and surface properties of half-metal NiMnSb films. Journal of Physics Condensed Matter 19, 315211-1-315211-43 (2007)

Capelli S.C., Albinati A., Mason S.A., Willis B.T.M. Molecular motion in crystalline naphthalene: Analysis of multi-temperature X-ray and neutron diffraction data. Journal of Physical Chemistry A 110, 11695-11703 (2006)

Capogna L., Fauqué B., Sidis Y., Ulrich C., Bourges P., Pailhes S., Ivanov A., Tallon J.L., Liang B., Lin C.T., Rykov A.I., Keimer B. Odd and even magnetic resonant modes in highly overdoped

Bi2 Sr2 Ca Cu2 O8+ . Physical Review B 75, 060502-1-060502-4 (2007)

Christensen N.B., Rùnnow H.M., McMorrow D.F., Harrison A., Perring T.G., Enderle M., Coldea R., Regnault L.P., Aeppli G. Quantum dynamics and entanglement of spins on a square lattice. Proceedings of the National Academy of Sciences of the USA 104, 15264-15269 (2007)

Christides C., Deen P.P., Moutis N., Houssakou E., Bouchenoire L., Prassides K. Effect of epitaxial strain on the exchange-bias properties of [La 0.67 Ca 0.33 MnO3 /La 0.33 Ca 0.67 MnO3 ] 15 multilayers: Resonant X-ray scattering measurements. Physical Review B 75, 014432-1-014432-11 (2007)

Costa B.F.O., Grenèche J.M., Fruchart D., Alberto H.V., Skryabina N.E., Romaka L.P., Stadnyk Y.V. 57 Structural analysis and Fe Mössbauer spectrometry of Zr6 FeSn2 and related compounds. Journal of Alloys and Compounds 438, 88-91 (2007)

De Boissieu M., Francoual S., Mihalkovic M., Shibata K., Baron A.Q.R., Sidis Y., Ishimasa T., Wu D., Lograsso T., Regnault L.P., Gähler R., Tsutsui S., Hennion B., Bastie P., Sato T.J., Takakura H., Currat R., Tsai A.P. Lattice dynamics of the Zn± Mg± Sc icosahedral quasicrystal and its Zn± Sc periodic 1/1 approximant. Nature Materials 6, 977-984 (2007)

Farago B. Recent results from the ILL NSEs. Physica B 397, 91-94 (2007)

Faulhaber E., Stockert O., Schmalzl K., Jeevan H.S., Deppe M., Geibel C., Steglich F., Loewenhaupt

M. Spatial separation of antiferromagnetism and superconductivity in CeCu2Si2. Journal of Magnetism and Magnetic Materials 310, 295-297 (2007)

Grenier B., Boucher J.P., Henry J.Y., Regnault L.P., Ziman T. Spin excitations throughout the field-induced magnetic phase of the spin 1/2 alternating chain compound Cu(NO3)2´2.5D20. Journal of Magnetism and Magnetic Materials 310, 1269-1271 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Physics (2)

Hinkov V., Bourges P., Pailhès S., Sidis Y., Ivanov A., Frost C.D., Perring T.G., Lin C.T., Chen D.P., Keimer B. Spin dynamics in the pseudogap state of a high-temperature superconductor. Nature Physics online, 1-6 (2007)

Isnard O., Chacon Carillo C. Relation between crystal structure and physical properties of R n +1 M 5+3 n B 2 n phases. Journal of Alloys and Compounds 442, 22-28 (2007)

Kockelmann W., Siano S., Bartoli L., Visser D., Hallebeek P., Traum R., Linke R., Schreiner M., Kirfel A. Applications of TOF neutron diffraction in archaeometry. Applied Physics A 83, 175-182 (2006)

Korobkina E., Wehring B.W., Hawari A.I., Young A.R., Huffman P.R., Golub R., Palmquist G. An ultracold neutron source at the NC State University PULSTAR reactor. Nuclear Instruments and Methods in Physics Research A 579, 530-533 (2007)

Latroche M., Bowman R.C. Crystal structure of the deuteride LaCu5D3.2 studied by neutron powder diffraction. Journal of Alloys and Compounds 446 - 447, 11-14 (2007)

Lopez Cabarcos E., Braña A.F., Frick B., Batallan F. Characteristic lengths measured by incoherent elas- tic and quasielastic neutron scattering within the thermal hysteresis loop in a ferroelectric copolymer. Physical Review B 76, 064308-1-064308-6 (2007)

Masuda T., Zheludev A., Manaka H., Regnault L.P., Chung J.H., Qiu Y. Dynamics of composite hal- dane spin chains in IPA-CuCl3. Physical Review Letters 96, 047210-1-047210-4 (2006)

Plonka C., Geltenbort P., Soldner T., Häse H. Replika mirrorsÐ Nearly loss-free guides for ultracold neutrons± Measurement technique and first preliminary results. Nuclear Instruments and Methods in Physics Research A 578, 450-452 (2007)

Raymond S., Huxley A. Phonon spectrum of the ferromagnetic superconductor UGe2 and consequences for its specific heat. Physical Review B 73, 094420-1-094420-5 (2006)

Raymond S., Knafo W., Flouquet J., Lejay P. Further analysis of the quantum critical point of Ce1- x Lax Ru2 Si2. Journal of Low Temperature Physics 147, 215-229 (2007)

Remhof A., Westphalen A., Theis-Bröhl K., Grabis J., Nefedov A., Toperverg B., Zabel H. Magnetization reversal studies of periodic magnetic arrays via scattering methods. In «Magnetic Nanostructures» Aktas B. et al. Eds. (Springer, 2007) pp. 65-96

Salmon P.S., Barnes A.C., Martin R.A., Cuello G.J. Structure of glassy GeO2. Journal of Physics Condensed Matter 19, 415110-1-415110-22 (2007)

Schmalzl K., Wallacher D., Koza M.M., Rheinstädter M., Strauch D., Knorr K. Dynamics of argon in confined geometry. European Physical Journal Special Topics 141, 117-120 (2007)

Serebrov A., Vassiljev A., Lasakov M., Krasnoschekova I., Fomin A., Geltenbort P., Siber E. Low energy upscattering of UCN in interaction with the surface of solid state. Physics Letters A 367, 268-270 (2007)

Serrano J., Manjón F.J., Romero A.H., Ivanov A., Lauck R., Cardona M., Krisch M. The phonon dispersion of wurtzite-ZnO revisited. Physica Status Solidi (b) 244, 1478-1482 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Physics (3)

Stockert O., Enderle M., Löhneysen H.V. Magnetic fluctuations at a field-induced quantum phase transition. Physical Review Letters 99, 237203-1-237203-4 (2007)

Strauch D., Dorner B., Ivanov A., Krisch M., Serrano J., Bosak A., Choyke W.J., Stojetz B., Malorny M. Phonons in SiC from INS, IXS, and ab-initio calculations. Materials Science Forum 527 - 529, 689-694 (2006)

Stuhrmann H.B. The electron-spin-nuclear-spin interaction studied by polarized neutron scattering. Acta Crystallographica A 63, 455-464 (2007)

Tealdi C., Malavasi L., Gozzo F., Ritter C., Mozzati M.C., Chiodelli G., Flor G. Correlation between transport properties and lattice effects in the NdCoO3 -based catalysts and sensor materials. Chemistry of Materials 19, 4741-4750 (2007)

Theis-Bröhl K., Toperverg B.P., Westphalen A., Zabel H., McCord J., Höink V., Schmalhorst J., Reiss G., Weis T., Engel D., Ehresmann A., Rücker U. Polarized neutron reflectometry study on a magnetic film with an ion beam imprinted stripe pattern. Superlattices and Microstructures 41, 104-108 (2007)

Vadalà M., Nefedov A., Wolff M., Zhernenkov K.N., Westerholt K., Zabel H. Structure and magnetism of Co2 MnGe± Heusler multilayers with V, Au and AlOx spacer layers. Journal of Physics D 40, 1289-1292 (2007)

Wilkinson C., Blakeley M.P., Dauvergne F. Observation of the Detective Quantum Efficiency (DQE) and the Point Spread Function (PSF) of the LADI-III diffractometer on the H142 cold guide.

Wolff M., Magerl A., Zabel H. NS-SANS for the investigation of micellar systems. Thin Solid Films 515, 5724-5727 (2007)

Wolff M., Pranzas K., Magerl A., Zabel H. Crystallization of F68 micelles. Superlattices and Microstructures 41, 190-195 (2007)

Wolff M., Zhernenkov K., Zabel H. Neutron reflectometery with ADAM at the ILL: Present status and future perspectives. Thin Solid Films 515, 5712-5715 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Soft Matter

Abdel-Rahem R., Hoffmann H. The distinction of viscoelastic phases from entangled wormlike micelles and of densely packed multilamellar vesicles on the basis of rheological measurements. Rheologica Acta 45, 781-792 (2006)

Abdel-Rahem R., Hoffmann H. Novel viscoelastic systems from cationic surfactants and hydrophobic counter-ions: Influence of surfactant chain length. Journal of Colloid and Interface Science 312, 146-155 (2007)

Ahmed H.U., Blakeley M.P., Cianci M., Cruickshank D.W.J,Hubbard J.A., Helliwell J.R. The determi- nation of protonation states in proteins. Acta Crystallographica D 63, 906-922 (2007)

Berndt I., Pedersen J.S., Lindner P., Richtering W. Structure of doubly temperature sensitive core-shell microgels based on poly-N-isopropylacrylamide and poly-N-isopropylmethacrylamide. Progress in Colloid and Polymer Science 133, 35-40 (2006)

Bolisetty S., Airaud C., Xu Y., Müller A.H.E., Harnau L., Rosenfeldt S., Lindner P., Ballauff M. Softening of the stiffness of bottle-brush polymers by mutual interaction. Physical Review E 75, 040803-1-040803-4 (2007)

Bordallo H.N., Argyriou D.N., Barthes M., Kalceff W., Rols S., Herwig K.W., Fehr C., Juranyi F., Seydel T. Hydrogen in N-methylacetamide: Positions and dynamics of the hydrogen atoms using neutron scattering . Journal of Physical Chemistry B 111, 7725-7734 (2007)

Bumajdad A., Eastoe J., Zaki M.I., Heenan R.K., Pasupulety L. Generation of metal oxide nanoparticles in optimised microemulsions. Journal of Colloid and Interface Science 312, 68-75 (2007)

Burkhardt M., Martinez-Castro N., Tea S., Drechsler M., Babin I., Grishagin I., Schweins R., Pergushov D.V., Gradzielski M., Zezin A.B., Müller A.H.E. Polyisobutylene-block-poly(methacrylic acid) diblock copolymers: Self-assembly in aqueous media. Langmuir 23, 12864-12874 (2007)

Chrissopoulou K., Afratis A., Anastasiadis S.H., Elmahdy M.M., Floudas G., Frick B. Structure and dynamics in PEO nanocomposites. European Physical Journal Special Topics 141, 267-271 (2007)

Colombani O., Ruppel M., Burkhardt M., Drechsler M., Schumacher M., Gradzielski M., Schweins R., Müller A.H.E. Structure of micelles of poly(n - butyl acrylate ) - block - poly(acrylic acid) diblock copolymers in aqueous solution. Macromolecules 40, 4351-4362 (2007)

Dreiss C.A. Wormlike micelles: Where do we stand? Recent developments, linear rheology and scattering techniques. Soft Matter 3, 956-970 (2007)

Ducouret G., Chassenieux C., Martins S., Lequeux F., Bouteiller L. Rheological characterisation of bis- urea based viscoelastic solutions in an apolar solvent. Journal of Colloid and Interface Science 310, 624-629 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Soft Matter (2)

Engelskirchen S., Elsner N., Sottmann T., Strey R. Triacylglycerol microemulsions stabilized by alkyl ethoxylate surfactants± A basic study: Phase behavior, interfacial tension and microstructure. Journal of Colloid and Interface Science 312, 114-121 (2007)

Fleury G., Schlatter G., Brochon C., Travelet C., Lapp A., Lindner P., Hadziioannou G. Topological polymer networks with sliding cross-link points: The «sliding gels». Relationship between their molecular structure and the viscoelastic as well as the swelling properties. Macromolecules 40, 535-543 (2007)

Förster S., Timmann A., Schellbach C., Frömsdorf A., Kornowski A., Weller H., Roth S.V., Lindner P. Order causes secondary Bragg peaks in soft materials. Nature Materials 6, 888-893 (2007)

Fratini E., Page M.G., Giorgi R., Cölfen H., Baglioni P., Demé B., Zemb T. Competitive surface adsorp- tion of solvent molecules and compactness of agglomeration in calcium hydroxide nanoparticles. Langmuir 23, 2330-2338 (2007)

Giannasi A., Bowron D.T., Celli M., Sauvajol J.L., Zoppi M. Structure and purity of single walled carbon nanotube samples. Carbon 45, 943-951 (2007)

Glidle A., Pearson P.E., Smith E.L., Cooper J.M., Cubitt R., Dalgliesh R.M., Hillman A.R., Ryder K.S. Determining compositional profiles within conducting polymer films following reaction with vapor phase reagents. Journal of Physical Chemistry B 111, 4043-4053 (2007)

Goerigk G., Huber K., Schweins R. Probing the extent of the Sr 2+ ion condensation to anionic polyacrylate coils: A quantitative anomalous small-angle X-ray scattering study. Journal of Chemical Physics 127, 154908-1-154908-8 (2007)

Gummel J., Boué F., Demé B., Cousin F. Charge stoichiometry inside polyelectrolyte-protein complexes: A direct SANS measurement for the PSSNa-lysozyme system. Journal of Physical Chemistry B 110, 24837-24846 (2006)

Halperin A., Fragneto G., Schollier A., Sferrazza M. Primary versus ternary adsorption of proteins onto PEG brushes. Langmuir 23, 10603-10617 (2007)

Heid R., Bohnen K.P., Renker B., Adelmann P., Wolf T., Ernst D., Schober H. Soft-mode behavior in ternary silicides MAlSi (M=Ca, Sr, Ba). Journal of Low Temperature Physics 147, 375-386 (2007)

Holderer O., Frielinghaus H., Monkenbusch M., Allgaier J., Richter D., Farago B. Hydrodynamic effects in bicontinuous microemulsions measured by inelastic neutron scattering. European Physical Journal E 22, 157-161 (2007)

Impéror-Clerc M., Grillo I., Khodakov A.Y., Durand D., Zholobenko V.L. New insights into the initial steps of the formation of SBA-15 materials: An in situ small angle neutron scattering investigation. Chemical Communications, 834-836 (2007)

Jobic H., Theodorou D.N. Quasi-elastic neutron scattering and molecular dynamics simulation as complementary techniques for studying diffusion in zeolites. Microporous and Mesoporous Materials 102, 21-50 (2007)

Joseph J., Dreiss C.A., Cosgrove T., Pedersen J.S. Rupturing polymeric micelles with cyclodextrins. Langmuir 23, 460-466 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Soft Matter (3)

Kargl F., Meyer A., Koza M.M., Schober H. Formation of channels for fast-ion diffusion in alkali silicate melts: A quasielastic neutron scattering study. Physical Review B 74, 014304-1-014304-5 (2006)

Lages S., Schweins R., Huber K. Temperature-induced collapse of alkaline earth cation-polyacrylate anion complexes. Journal of Physical Chemistry B 111, 10431-10437 (2007)

Lecuyer S., Fragneto G., Charitat T. Effect of an electric field on a floating lipid bilayer: A neutron reflectivity study. European Physical Journal E 21, 153-159 (2006)

Lund R., Willner L., Richter D., Iatrou H., Hadjichristidis N., Lindner P. Unraveling the equilibrium chain exchange kinetics of polymeric micelles using small-angle neutron scattering - architectural and topological effects. Journal of Applied Crystallography 40, S327-S331 (2007)

Maccarrone S., Frielinghaus H., Allgaier J., Richter D., Lindner P. SANS study of polymer-linked droplets. Langmuir 23, 9559-9562 (2007)

Madeline J.B., Meireles M., Bourgerette C., Botet R., Schweins R., Cabane B. Restructuring of colloidal cakes during dewatering. Langmuir 23, 1645-1658 (2007)

Mangiapia G., Ricciardi G., Auriemma F., De Rosa C., Lo Celso F., Triolo R., Heenan R.K., Radulescu A., Tedeschi A.M., D' Errico G., Paduano L. Mesoscopic and microscopic investigation on poly(vinyl alcohol) hydrogels in the presence of sodium decylsulfate. Journal of Physical Chemistry B 111, 2166-2173 (2007)

Men Y., Rieger J., Lindner P., Enderle H.F., Lilge D., Kristen M.O., Mihan S., Jiang S. Confined intra- molecular clustering in orientated polyethylene after annealing. Polymer 48, 2464-2469 (2007)

Merzel F., Fontaine-Vive F., Johnson M.R., Kearley G.J. Atomistic model of DNA: Phonons and base-pair opening. Physical Review E 76, 031917-1-031917-5 (2007)

Missori M., Mondelli C., De Spirito M., Castellano C., Bicchieri M., Schweins R., Arcovito G., Papi M., Congiu Castellano A. Modifications of the mesoscopic structure of cellulose in paper degradation. Physical Review Letters 97, 238001-1-238001-4 (2006)

Müller-Buschbaum P., Bauer E., Nelson A., Cubitt R. In-situ neutron reflectometry probing competitive swelling and de-swelling of thin polystyrene films. Physica Status Solidi (RRL) 1, R68-R70 (2007)

Niedzwiedz K., Wischnewski A., Monkenbusch M., Richter D., Genix A.C., Arbe A., Colmenero J., Strauch M., Straube E. Polymer chain dynamics in a random environment: Heterogeneous mobilities. Physical Review Letters 98, 168301-1-168301-4 (2007)

Oberdisse J., Hine P., Pyckhout-Hintzen W. Structure of interacting aggregates of silica nanoparticles in a polymer matrix: Small-angle scattering and reverse Monte Carlo simulations. Soft Matter 3, 476-485 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Soft Matter (4)

Paul A., Vincent M.J., Duncan R. Using small-angle neutron scattering to study the solution conformation of N - (2-Hydroxypropyl)methacrylamide copolymer-doxorubicin conjugates. Biomacromolecules 8, 1573-1579 (2007)

Qiu D., Cosgrove T., Howe A.M. Steric interactions between physically adsorbed polymer-coated colloidal particles: Soft or hard?. Langmuir 23, 475-481 (2007)

Roig O., Bélier G., Méot V., Abt D., Aupiais J., Daugas J.M., Jutier C., Le Petit G., Letourneau A., Marie F., Veyssiére C. Evidence for inelastic neutron acceleration by the 177 Lu isomer. Physical Review C 74, 054604-1-054604-7 (2006)

Sarazin D., Schmutz M., Guenet J.M., Petitjean A., Lehn J.M. Structure of supramolecular polymers generated via self-assembly through hydrogen bonds. Molecular Crystals and Liquid Crystals 468, 187-201 (2007)

Sary N., Rubatat L., Brochon C., Hadziioannou G., Ruokolainen J., Mezzenga R. Self-assembly of poly(diethylhexyloxy-p-phenylenevinylene)-b-poly(4-vinylpyridine) rod-coil block copolymer systems. Macromolecules 40, 6990-6997 (2007)

Schönhals A., Schick C., Huth H., Frick B., Mayorova M., Zorn R. Molecular mobility of poly(phenyl methyl siloxane) investigated by thermal, dielectric and neutron spectroscopy. Polymeric Materials Science and Engineering 97, 948-949 (2007)

Schweins R., Goerigk G., Huber K. Shrinking of anionic polyacrylate coils induced by Ca2+, Sr2+ and Ba2+: A combined light scattering and ASAXS study. European Physical Journal E 21, 99-110 (2006)

Seguin C., Eastoe J., Heenan R.K., Grillo I. Controlling aggregation of nonionic surfactants using mixed glycol media. Langmuir 23, 4199-4202 (2007)

Seguin C., Eastoe J., Heenan R.K., Grillo I. SANS studies of the effects of surfactant head group on aggregation properties in water/glycol and pure glycol systems. Journal of Colloid and Interface Science 315, 714-720 (2007)

Senff D., Link P., Hradil K., Hiess A., Regnault L.P., Sidis Y., Aliouane N., Argyriou D.N., Braden M.

Magnetic excitations in multiferroic Tb Mn O3: Evidence for a hybridized soft mode. Physical Review Letters 98, 137206-1-137206-4 (2007)

Seydel T., Kölln K., Diddens I., Hauptmann N., Helms G., Ogurreck M., Kang S.G., Koza M.M., Müller M. Silkworm silk under tensile strain investigated by synchrotron X-ray diffraction and neutron spectroscopy. Macromolecules 40, 1035-1042 (2007)

Stidder B., Fragneto G., Roser S.J. Structure and stability of DPPE planar bilayers. Soft Matter 3, 214-222 (2007)

Terech P., Friol S. Rheometry of an androstanol steroid derivative paramagnetic organogel. Methodology for a comparison with a fatty acid organogel. Tetrahedron 63, 7366-7374 (2007)

Terriac E., Emile J., Axelos M.A.V., Grillo I., Meneau F., Boué F. Characterization of bamboo foam films by neutron and X-ray experiments. Colloids and Surfaces A 309, 112-116 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Soft Matter (5)

Tyagi M., Arbe A., Alegría A., Colmenero J., Frick B. Dynamic confinement effects in polymer blends. A quasielastic neutron scattering study of the slow component in the blend poly(vinyl acetate)/ poly(ethylene oxide). Macromolecules 40, 4568-4877 (2007)

Voets I.K., van der Burgh S., Farago B., Fokkink R., Kovacevic D., Hellweg T., de Keizer A., Cohen Stuart M.A. Electrostatically driven coassembly of a diblock copolymer and an oppositely charged homopolymer in aqueous solutions. Macromolecules 40, 8476-8482 (2007)

Walz M., Magerl A., Wolff M., Zabel H. Structure and texture of micelles under shear. Superlattices and Microstructures 41, 185-189 (2007)

Zackrisson M., Stradner A., Schurtenberger P., Bergenholtz J. Structure, dynamics, and rheology of concentrated dispersions of poly(ethylene glycol)-grafted colloids. Physical Review E 73, 011408-1-011408-8 (2006)

Zanchi D., Vernhet A., Poncet-Legrand C., Cartalade D., Tribet C., Schweins R., Cabane B. Colloidal dispersions of tannins in water-ethanol solutions. Langmuir 23, 9949-9959 (2007)

Zhang B., Gröhn F., Pedersen J.S., Fischer K., Schmidt M. Conformation of cylindrical brushes in solution: Effect of side chain length. Macromolecules 39, 8440-8450 (2006)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Modelling and Theory

Benderskii V.A., Falkovsky L.A., Kats E.I. Loschmidt echo and the stochastic quantum dynamics of nanoparticles. JETP Letters 86, 221-224 (2007)

Bouzerar G. Magnetic spin excitations in diluted ferromagnetic systems: The case of Ga1 - x Mnx As. Europhysics Letters 79, 57007-p1-57007-p5 (2007)

Bouzerar G., Bouzerar R., Ziman T. Non-perturbative V-Jpd model and ferromagnetism in dilute magnets. Europhysics Letters 78, 67003-p1-67003-p5 (2007)

Bouzerar G., Cépas O. Effect of correlated disorder on the magnetism of double exchange systems. Physical Review B 76, 020401-1-020401-4 (2007)

Cheng Y.F., Cépas O., Leung P.W., Ziman T. Magnon dispersion and anisotropies in SrCu2(BO3)2. Physical Review B 75, 144422-1-144422-10 (2007)

Clusel M., Fortin J.Y., Holdsworth P.C.W. Origin of the approximate universality of distributions in equilibrium correlated systems. Europhysics Letters 76, 1008-1014 (2006)

Cristiglio V., Hennet L., Cuello G.J., Johnson M.R., Fernández-Martínez A., Fischer H.E., Pozdnyakova I., Zanghi D., Brassamin S., Brun J.F., Price D.L. Ab-initio molecular dynamics simulations of the structure of liquid aluminates. Journal of Non-Crystalline Solids 353, 1789-1792 (2007)

Dolganov P.V., Nguyen H.T., Kats E.I., Dolganov V.K., Cluzeau P. Rearrangement of topological defects and anchoring on the inclusion boundary in ferroelectric smectic membranes. Physical Review E 75, 031706-1-031706-8 (2007)

Golo V., Kats E., Volkov Y. Symmetries of electrostatic interaction between DNA molecules. JETP Letters 86, 278-283 (2007)

Ito T.M. Plans for a neutron EDM experiment at SNS. Journal of Physics : Conference Series 69, 012037-1-012037-8 (2007)

Kalinin I.V., Lauter H., Puchkov A.V. Neutron-scattering investigation of the excitation spectrum of liquid helium. Journal of Experimental and Theoretical Physics 105, 138-141 (2007)

Kudrnovský J., Drchal V., Bouzerar G., Bouzerar R. Ordering effects in diluted magnetic semiconductors. Phase Transitions 80, 333-350 (2007)

Merzel F., Fontaine-Vive F., Johnson M.R. NMscatt: a program for calculating inelastic scattering from large biomolecular systems using classical force-field simulations. Computer Physics Communications 177, 530-538 (2007)

Morris J.R., Dahlborg U., Calvo-Dahlborg M. Recent developments and outstanding challenges in theory and modeling of liquid metals. Journal of Non-Crystalline Solids 353, 3444-3453 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Modelling and Theory (2)

Olmos M., Gaillard R., Van Overberghe A., Beaucour J., Wen S., Chung S. Investigation of thermal neutron induced soft error rates in commercial Srams with 0.35 m to 90 nm technologies. In «Reliability Physics Symposium Proceedings, 2006. 44th Annual., IEEE International» (IEEE, 2007) pp. 212-216

Plant D., Jobic H., Llewellyn P., Maurin G. Diffusion of CO2 in NaY and NaX Faujasite systems: Quasi-elastic neutron scattering experiments and molecular dynamics simulations. European Physical Journal Special Topics 141, 127-132 (2007)

Schmalzl K. Volume and pressure dependence of ground-state and lattice-dynamical properties of BaF2 from density-functional methods. Physical Review B 75, 014306-1-014306-11 (2007)

Suck J.B. Atomic dynamics in different regions of the potential energy surface. Journal of Non-Crystalline Solids 353, 3177-3181 (2007)

Toperverg B.P., Kampmann R., Lauter-Pasyuk V.V., Lauter H.J., Tietze U., Solina D., Schreyer A. Larmor encoding and Fourier reconstruction for wavelength dispersive reflectometry. Physica B 397, 141-143 (2007)

Whitney R.S. Suppression of weak localization and enhancement of noise by tunneling in semiclassical chaotic transport. Physical Review B 75, 235404-1-235404-19 (2007)

Whitney R.S. Shot-noise of quantum chaotic systems in the classical limit. Proceedings SPIE 6600, 66000R-1-66000R-9 (2007)

Yoshinaga N., Bicout D.J., Kats E.I., Halperin A. Dynamic core-shell structures in two-state models of neutral water-soluble polymers. Macromolecules 40, 2201-2209 (2007)

Annual Report 2007 NEUTRONS Director’s foreword FOR SCIENCE

2007 was indeed a remarkable year for the ILL. have been from the very low-probability, It started off in style with the Institute’s 40th Anniversary celebrations, but nevertheless serious, attended by over 500 external guests and former staff members, possibility of a seismic event. including a number of directors and heads of division from the I want to pay a tribute to all our Institute’s past. The ceremony graced by brilliant piano performances staff members who have contributed of Rachmaninov, Chopin and Ginastera – was a splendid tribute admirably to meet this tremendous to the success the ILL has achieved over the years and the quality of its challenge! present endeavours and ambitions for the future. Under the Refit Programme the As part of these anniversary celebrations many of our staff members non-destructive examination of several and their families will have fond memories of key reactor components confirmed the the ILL Open Day in June. This cheerful event held under clear blue complete integrity of the reactor skies was organised for our staff members as a token of our system after 35 years of operation. This provided further appreciation for their levels of motivation, creativity and ingenuity, evidence that from a technical viewpoint the operating horizon and for the excellent services they have consistently provided of our neutron source extends well beyond the year 2030. to ILL’s broad user community. The ILL Steering Committee received the news of such great perspectives with real satisfaction. The projects under the first phase of the Millennium Programme – Phase M0 – are progressing very well and are due to be Curiosity, we know, comes bundled in the genes of our children. completed by the end of 2008. The upgrade of 5 instruments and ILL’s continuing outreach activities are helping science teachers in the commissioning of 6 new instruments and related infrastructure has Europe to build on this inherent potential, encouraging children to already boosted the average efficiency of ILL’s instrument suite by a develop their interest in science as they grow up. The ILL and the ESRF factor of more than 14. This is double the target aimed at when the organized Science on Stage in 2007 with sponsorship from the seven Millennium Programme was launched back in 2000! members of the EIROforum and the EU. The festival was quite an It is particularly rewarding for the Institute’s nine Scientific Member attraction, drawing over 500 science teachers from 29 countries countries, who together contribute some 18% of the ILL’s budget and to Grenoble for an exchange of innovative and successful teaching are therefore now well set to harvest considerably methods and materials. more science for every euro invested. ILL was honoured on this occasion by the visit to the Institute of the Our Scientific Members contribute not only to the ILL’s budget but also, European Commissioner for Science and Research, Mr Janez Poto8nik. and most significantly, to the Institute’s scientific life and output. In 2007 at least two of the events held at the ILL, the Italian Society ‘ the ILL’s fortieth birthday … of Neutron Spectroscopy’s 4th Neutron school and the joint Belgian-ILL workshop on nuclear physics under extreme conditions: a major milestone on the road to an equally splendid future ’ Exotic Nuclei and Nuclear Astrophysics, very successfully illustrated this. I am also delighted to recall in this context the ceremony held later in 2007 was also a year of change for ILL’s management team. the year in Madrid, to commemorate the 20th anniversary of the most Christian Vettier left his post as French Director and Head of the Science fruitful scientific cooperation between the ILL and Spain, Division. His place has been taken by Dr José Luis Martínez Peña from Spain. ILL’s very first Scientific Member. José Luis took over the Projects & Techniques Division from Andrew Harrison, who is now leading the Science Division. Christian Vettier’s In July 2007, after comprehensive discussions with our Scientific eight years of service at the Institute made him the ILL’s longest-serving Council and final approval by ILL’s Steering Committee, Phase M1 of director. He has indeed left his mark. Together with his fellow directors the Millennium Programme was officially kicked off. Nine instruments, he was not only a significant force in the shaping of the Millennium together with the neutron infrastructure and sample environments they Programme but also successfully promoted the creation of support require, are on the drawing board for construction or upgrade. laboratories and thriving scientific partnerships on the ILL-ESRF-EMBL A 52 million € budget has been allocated and a 2007-2013 timeline. campus. Christian put a great deal of effort into our relations with the Seven of the existing instruments no longer at the height of their art local and regional authorities, successfully attracting external funding will be decommissioned. The Millennium Programme’s second phase for the development of our site. It was just after his departure that we will help secure the ILL’s place at the forefront of neutron science well were informed that his tremendous endeavours are finally paying off: beyond the next decade; it will also have a significant impact on the we were very grateful to hear that the new CPER, the regional develop- quality of research infrastructure in Europe. In October 2007 Brussels ment plan signed by Rhône-Alpes and the French State, includes awarded the ILL a European grant of 4.7 million € for the programme, a 15 million € award to help us transform our site over the next 6 years which has been given an important place on the ESFRI Roadmap. into a recognised centre of scientific excellence for European scientists. This was indeed good news! Given the good news and achievements of 2007 the ILL’s fortieth ‘ The Millennium Programme’s second phase will help secure the birthday was clearly more than an occasion to look back on a most successful past; it should also be seen as a major milestone ILL’s place at the forefront of neutron science on the road to an equally splendid future. well beyond the next decade ’ In 2007 the Seismic Refit Programme was officially signed off by the French nuclear safety authorities. This marked the end of almost six years of intensive renovation that placed a heavy burden on both staff and users. Our neutron facilities and the neighbouring environment Richard Wagner and population are therefore better protected today than they ever Director of the ILL

006 Annual Report 2007 007 Why neutrons

Neutron beams have the power, when used as a probe of small samples of materials, to reveal what is invisible using other radiations. Neutrons can appear to behave either as particles or as waves or as microscopic magnetic dipoles and it is these specific properties which enable them to uncover information which is often impossible to access using other techniques.

• Electrically Neutral Neutrons are non-destructive and can penetrate deep into matter making them an ideal probe for e.g. biological materials and samples under extreme conditions of pressure, temperature, magnetic field or within chemical reaction vessels.

• Microscopically Magnetic They possess a magnetic dipole moment which makes them sensitive to magnetic fields generated by unpaired electrons in materials. Precise details of the magnetic behaviour of materials at the atomic level can be investigated. In addition, the scattering power of a neutron by an atomic nucleus depends on the orientation of the spin of both the neutron and the atomic nuclei in a sample thereby providing a powerful tool to detect the nuclear spin order.

• Wavelengths of Ångstroms Their wavelengths range from 0.1 Å (10-2 nm) to 1000 Å making them an ideal probe of atomic and molecular structures ranging from those consisting of single atomic species to complex biopolymers.

• Energies of millielectronvolts Their energies are of the same magnitude as the diffusive motions of atoms and molecules in solids and liquids, the coherent waves in single crystals (phonons and magnons) and the vibrational modes in molecules. An energy exchange between the incoming neutron and the sample of between 1␮eV (even 1 neV with spin-echo) and 1eV can readily be detected.

• Randomly sensitive The variation of scattering power from nucleus to nucleus in a sample varies in a quasi-random manner even in different isotopes of the same atom. This means that light atoms are visible in the presence of heavy atoms and atoms neighbouring in the periodic table may be distinguished from each other. In addition, isotopic substitution (for example D for H, or one nickel isotope for another) can allow contrast to be varied in certain samples thereby highlighting specific structural features. The neutron is particularly sensitive to hydrogen atoms and therefore is a powerful probe of hydrogen storage materials, organic molecular materials, and biomolecular samples or polymers. NEUTRONS What is the ILL ? FOR SCIENCE

Formally, ILL is a non profit-making French company under civil law, The Science Division staffs the instruments and delivers the science; which is governed by an International Convention signed at Foreign the Projects and Techniques Division designs and builds new Ministry level by three countries - France, Germany and the United instruments, develops new concepts and maintains beamlines and Kingdom. Our Associates - the CNRS and the CEA representing France, instruments operational; the Reactor Division delivers the neutrons, the FZ Jülich representing Germany and the STFC representing operates and mans the reactor 24 hours during 4 cycles of 50 days the United Kingdom - own and administer the Institute. each per year and has responsibility for all aspects of security; They are also responsible for all liabilities and the Administration Division deals with Personnel matters with particular eventual decommissioning costs. responsibility for interactions with staff representative bodies, with Purchasing, with Finance and with Site and Building maintenance; and Although the ILL is an international organisation, its staff are not paid the Director’s Services deal with Radiological safety, with conventional tax-free salaries, but instead they are enveloped within the French tax, safety, with Health and Working Practices and with Public Relations. employment and social security systems, which has marked advantages but also marked disadvantages from whichever point of view you look The ILL’s neutron source is the finest in the world, being based on at it. The Institute is answerable to French legal bodies and to French a single element 58.3 MW nuclear reactor designed for high brightness.

security authorities. We exist and operate within the French Labour law The main moderator is the ambient D2O coolant surrounding the core (Code du Travail). Our staff representative bodies, as laid down by which delivers intense beams of thermal neutrons to 11 beamlines and French law, are a significant presence in the ILL’s daily life. We have to four neutron guides. A graphite hot source operating at 2400 K strong links to the Mairie of Grenoble and surrounding communities, to delivers hot neutrons – energies up to 1 eV and wavelengths down the Préfecture of the Isère and to the Council of the Rhône-Alpes Region. to 0.3 Å – to 3 beamlines. A renewal project has resulted in the installation of a new hot source and beam tubes during 2003. Whilst our Associates own the facility and contribute the largest amount Two liquid deuterium cold sources at 25 K deliver cold neutrons to the almost 74 M€ annual operating costs, the ILL also benefits from – energies down to 200 ␮eV and wavelengths up to 20 Å – to some the scientific partnerships of nine other nations - Austria, Belgium, 17 instruments. An ultra-cold neutron source fed from the top of one of the Czech Republic, Hungary, Italy, Poland, Spain, Sweden and the cold sources delivers neutrons vertically through the reactor pool to Switzerland – who together contribute about 17% of the operational 5 instruments on the operational floor of the reactor. and investment costs of the Institute. All nine partner countries in addition can and do contribute to capital projects at the Institute, within In all there are more than 50 measuring stations, 27 of which have the Institute’s priorities but according to their own priorities also. full public access. In addition, the ILL provides a framework in which Collaborative Research Groups (CRGs) can build and manage Our governing body is the Steering Committee, which meets instruments to carry out their own research programmes. twice-yearly and is made up of representatives of the Associates and There are at present ten CRGs at the ILL. the Scientific Partners together with Directors and Staff Representatives. Within the framework of the International Convention, the Steering The ILL’s neutron source is the finest in the world, Committee has the ultimate responsibility for determining operational being based on a single element 58.3 MW nuclear reactor and investment strategies for the Institute. designed for high brightness The Institute has a Director and two Associate Directors, representing each of the Associate countries, appointed on short-term contracts Our community of users is world-wide with scientists from non-partner normally of five years. The Director’s role is generally taken alternately nations also having a chance to apply for beamtime with outstanding by the German and British appointee. The two Associate Directors are research proposals. This broader community of users enriches responsible for the Science Division and the Projects and Techniques the scientific life of the Institute. Division respectively. The Head of the Administration Division is also In 2000, the ILL launched an ambitious modernisation programme appointed on a short-term contract, whereas the Head of the Reactor of instruments and infrastructure called the ILL Millennium Programme Division is a permanent ILL employee. These five people together (Phase M0: 2000-2008; Phase M1: 2007-2013) whose aim is to constitute the Management Board of the Institute and optimise the ILL’s instrument suite, and thereby maintaining are responsible for its day-to-day operation. the Institute’s world-leading position for another 20 years.

The scientific life of the Institute is guided by the Directors, The ILL monitors the papers published as a result of the use with input from the ILL’s ten scientific colleges. A Scientific Council, of our facilities. This gives a figure of more than 500 papers per year. comprising external scientists from the member countries, advises the With a total annual budget of 74 M€, the cost per published paper Directors on scientific directions for the Institute, on the is less than 150 k€. evolution of the instrument suite and technical infrastructure to best meet We pay particular attention to papers published in high impact the needs of the user research programme, and to assess the scientific journals. About 80 such papers per year are published from data output of the Institute. It is helped in this process by the Instrument taken on ILL instruments which is a factor of two higher Sub-Committee and by the Chairmen of the nine Scientific than the second most productive neutron source in the world. Sub-Committees who twice-yearly peer review the experiment proposals. Beam days delivered for science during four reactor cycles amount The ILL is composed of four Divisions, each with its distinct role and, to 5505 in 2007. The cost per beam day of science therefore stands it is true to say, its own culture. at a very cost effective 13.4 k€ per day.

008 Annual Report 2007 009 NEUTRONS Scientific highlights FOR SCIENCE

Magnetism Chemistry and crystallography Materials Soft matter Liquids and glasses Biology Nuclear and particle physics Spectroscopy, modelling and theory

Throughout its 40 years of existence the Institut Laue- Langevin has continuously strived to provide the best facilities for neutron science in the world. That tradition is being carried forward through the Millennium Programme, whose benefits are all already apparent, as illustrated by several of the scientific highlights that follow. However, the scope of the science we aim to serve changes too. One need only to consider the subjects of a couple of the scientific talks at our 40th Anniversary celebrations in January 2007 - high-temperature superconductivity, and the structure of membranes - to see how the applications of neutrons Access to ILL facilities has also changed: the Block have evolved. Although high-Tc materials were far from Allocation Group system of organising small-angle conception in 1967, the use of neutrons to probe their experiments in biology has led to collaborations with magnetic correlations would have been regarded as new user groups, and it has greatly increased the core business; however, the study of soft condensed efficiency of use of beamtime and we intend to expand matter by neutrons was in its infancy. its scope. We will also explore ways to encourage One of our challenges therefore is to anticipate or users to bring development projects and new investment stimulate such growth, and to this end the ILL has also to ILL through allocations of small but extended periods invested in interface laboratories, and thought hard of beamtime - provided, of course, that the outcome is about new methods of access that might suit valuable and freely available to the wider user a different type of user better. community.

Among the interface laboratories, our pioneering the ILL has also invested in interface laboratories, deuteration facility - the D-Lab, a key component of the Partnership for Structural Biology - has been so and thought hard about new methods of access successful that it is being copied worldwide and it is now implicated in about 40% of experiments at ILL Last, but by no means least, tribute should be paid on biological systems. FaME38, the facility to aid to Christian Vettier, who for the past eight years has engineering experiments at ILL and ESRF, as well as the driven many of the innovations that will support new C-Lab, which provides a broad range of computational science at ILL. In his report last year he presented a support, both underpin an increasing number of vision of a science campus on the site we share with measurements. Our next venture of this sort is the ESRF and EMBL, and his work to secure substantial Partnership for Soft Condensed Matter, for which the funding to take us closer to that vision has paid off as first step has been to appoint Giovanna Fragneto as an we anticipate significant funding from the Rhône-Alpes ILL Senior Fellow to set it up in partnership with ESRF. region and the city of Grenoble in 2008. We look forward to an exciting future in which the science conducted at ILL continues to evolve and grow yet stronger.

Andrew Harrison Associate Director

010 Annual Report 2007 011 Scientific highlights

Magnetism Chemistry and crystallography

1 2 Once again, in 2007, about a third Once again, the activities of College 5A of the experiments carried out at the covered very diverse aspects of the ILL were related to magnetism. The science underpinning the atomic struc- magnetism community has produced ture of materials. One trend observed in several outstanding highlights in 2007, the proposal committee is an increasing 5 of which are presented in this Annual interest in high pressure, especially Report. above 3GPa. We anticipate exciting results from these experiments in the We have seen a renewed interest in very near future. In the meantime, molecular magnetism, as shown in the the three highlights chosen below show

study of Cr7Ni rings (Guidi et al.). Such systems could give rise to great technological the breadth of research done with the assistance of the ILL and whose success is due to advances in quantum computing. This particular experiment takes us a step further in combining modern neutron diffraction methods with other experimental techniques, understanding how a potential component of such a device works. as well as modelling.

The many aspects of superconductivity are still actively studied, as shown in several The study of materials with unusual or useful properties – for example high ion mobi-

highlights by Boothroyd et al. (magnetic structure in La2- xSrxCuO4, using polarised lity – continues to be particularly active and centred around transition metal oxides.

neutron diffraction), Hinkov et al. (excitations in YBa2Cu3O6.6, using three-axis spectros- A good example of such work is provided by Y. Tsujimoto et al. who have used com-

copy), or Eskilden et al. (vortices in TmNi2B2C, using small-angle scattering). plementary synchrotron X-ray and neutron measurements to show that a mixed-metal The electronic phase in the vicinity of the anomalous 1/8 doping state of the cuprates oxide containing iron and strontium is isostructural with the ‘infinite layer’ cupric oxides.

La2- xSrxCuO4 has been probed on IN20 with polarisation analysis. The results show The complete structure is composed of sheets which order antiferromagnetically at that the superconducting state coexists either with one-dimensional stripe correlations low temperature. This first observation of such square-planar coordination around Fe2+ or, possibly, with an intriguing two-dimensional electronic phase with non-collinear was possible thanks to the new opportunities offered by low-temperature solid-state spin correlations. chemical reactions and the recently discovered use of calcium hydride as a reducing

Further understanding of the high Tc state comes from a spectroscopic study on the agent. By contrast with classical liquid and/or high-temperature reactions, this method

archetypal high Tc superconductor YBa2Cu3O6.6 in which there are indications for the allows controlled removal of oxygen from oxides, while still preserving the initial existence of an extra phase competing with the superconducting state. atomic structure of the metal ions. This novel solid-state chemical path for transition In addition to diffraction and spectroscopy, small-angle neutron scattering is increasing- metals offers very new possibilities to synthesise materials previously impossible ly important in the elucidation of nano-scale order such as vortex lattices created via to obtain by reaction in solution.

the antagonistic interplay between superconductivity and magnetism. In TmNi2B2C, the conduction electron paramagnetic moments, induced by the exchange interaction, The understanding of the processes that occur in batteries is particularly topical at are shown to accumulate exclusively around the vortex cores, creating nanotubes of present with heightened interest in ‘greener’ methods of producing or storing energy. magnetisation associated with Tm and maintaining the field distribution contrast of M. Casas- Cabanas et al. have made a significant contribution to this field by deci- the vortex lattice. phering the structural transformations which take place during nickel oxyhydroxide electrode operation. Combining X-ray and neutron powder diffraction and high Continued efforts towards the understanding of quantum criticality in exotic materials resolution transmission electron microscopy, it was shown that the positive elec-

have been made through a study of Sr3Ru2O7 (Ramos et al.). Using the FlatCone trode material ␤-NiOOH, used in the nickel-based batteries, undergoes reversible option on IN14 it was possible to characterise the spin fluctuations around the structural transformations during oxidation and reduction processes. The simultaneous

quantum critical region of Sr3Ru2O7 over a large area of reciprocal space. Further consideration of structural and microstructural models in the Rietveld refinement was investigations revealed incommensurate fluctuations, indicating a most unusual second decisive in interpreting the poor diffraction patterns and in understanding how proton quantum criticality in addition to a quantum critical metamagnetic state. insertion/extraction affects the structure at the atomic level during the reduction/ oxidation processes. These latter measurements were made feasible through the implementation of the mul- tiplexed secondary spectrometer FlatCone, on IN14, allowing much faster mapping Molecular switching is a very important topic, with much recent interest in photo - control of the Brillouin zone. Significant improvements to instrument performance have also of electronic multistability. In this field, Goujon et al have investigated the light - induced

been seen on the diffuse scattering spectrometer D7, whose upgrade has led to an spin transition in a model organometallic complex, [Fe(ptz)6](BF4)2, for which the spin increase in detected flux by a factor of 80. crossover takes place between a diamagnetic low - spin state at low temperature and a paramagnetic high-spin one, stabilised at high temperature by entropy effects. These highlights reflect the great diversity of subjects within the magnetic community The instrument VIVALDI is particularly well adapted for such a kinetic investigation on a and show the necessity for continuous improvements to the instruments. In the coming single crystal, allowing fast acquisition of Laue patterns as a function of light exposure years we shall see upgrades on IN4 and IN5 and the development of new instruments time. After the determination at 2K of the different possible structures (ground state, such as WASP, THALES and D33. These will greatly enhance our suite of instruments quenched low - spin phase, and photo-excited high - spin phase), they have shown that to study magnetism. the kinetic structural changes from one phase to another were continuous, without any phase separation, despite the cooperative character of the spin-crossover system. Anne Stunault, College 5B Secretary http://www.ill.eu/college5B/ Marie-Hélène Lemée-Cailleau, College 5A Secretary Pascale Deen, College 4 Secretary http://www.ill.eu/college5a/ http://www.ill.eu/college4/ Scientific highlights NEUTRONS FOR SCIENCE

Materials Soft matter

3 4 The ILL provides an extensive set of tools 2007 was a very promising year for soft to study material science, especially metal- condensed matter research at ILL. The strong lurgy, strain/texture measurements as well commitment to this field was underlined by as smart materials, ceramics and poly- the appointment of Giovanna Fragneto as mers related to industrial applications, and ILL Senior Fellow for soft condensed matter. archaeology. The instruments at ILL involved A key role for her in this new post will be in such work include mainly the strain scan- to promote the founding of the Partnership ner SALSA, the diffractometers D1B and for Soft Condensed Matter on the ILL/ D20, and the small - angle spectrometers ESRF site. Additionally, she will oversee the D11 and D22. Complementary techniques extension of the existing sample preparation such as microstructural characterisation, sample metrology, sample positioning and align- and characterisation laboratories, as well as installing new rheometry, calorimetry, and ment (including the SALSA hexapod), and up to 50 kN test rigs are available at the joint light scattering instruments to aid sample characterization before and during ILL expe- ILL/ESRF FaME38 facility. In addition, the chemistry laboratory provides furnaces, optical riments. The Scientific Council also supported our community by giving highest priority microscopes, UV/VIS and IR spectrometers, and DSC equipment to facilitate experimental to upgrading and developing sample environments specifically used for soft matter and work in this field further. biological studies.

Understanding and improving welding techniques is essential for industry to optimise the The Millennium programme will provide several new, or upgraded instruments for the production and life-cycle of engineering components. This is especially important for the soft condensed matter user community. At the time of writing the D11 small - angle aerospace and automotive industry which require structures to withstand extreme fatigue scattering instrument is being upgraded from its guide all the way through to a larger area and stress. The SALSA strain scanning diffractometer is dedicated to mapping the stress detector. The new FIGARO liquid surface reflectometer's installation has also just started. inside materials, especially around welds and machined areas. These measurements are Further, the Scientific Council has approved the selection of new instruments which will be then used to validate simulation models. Liljedah et al. present a typical experiment with in built by 2013. Among them several are of great interest to soft matter scientists: the new situ fatigue loading of large aluminium welded structures for the aerospace industry, which IN16B back-scattering spectrometer which will succeed IN16; WASP, the new wide - angle can be achieved within a week. spin - echo instrument, will be the successor of IN11; and finally a third small - angle machine D33 will be built, reducing the high demand for the existing SANS machines. Shape memory alloys are smart materials used, for example, in medicine, robotics and the aerospace industry. Feuchtwanger et al. have measured the behaviour of ferromagnetic Despite the high demand for dynamic studies, the highlights in this Annual Report are all shape memory alloy/polymer composites under load. In these materials, the motion of results from small - angle scattering measurements. These reports explore three different twinning boundaries during pseudo-plastic deformation can dissipate large amounts of ways of inducing structural changes in materials - namely they utilise pressure changes, mechanical energy by internal friction. This type of material can then be used in very illumination with light and finally mechanical shear to impose order on soft matter. efficient, light - weight dampers. Last but not least of the three highlights, Seydel et al. The size of the molecules studied ranges from the very small and chemically simple have recorded in situ structural and dynamical changes of silkworm silk when applying carbon dioxide via gelatin and short chain surfactants to the long chain block co-polymers. a tensile force. They have shown that most of the deformation of the silk fibres takes All three demonstrate that innovative sample environments are as important as improve- place in the amorphous regions of the material. Moreover, no change is observed in ments to neutron flux to study the kinetics of soft matter. the molecular vibrational or reorientational response, in agreement with a rubber entropy elasticity model. Péter Falus, College 9 Secretary http://www.ill.eu/college9/ Emmanuel Farhi, College 1 Secretary http://www.ill.eu/college1/

1 Magnetism Models for the magnetic order in La-based cuprates at a doping x = 1/8, p. 20.

2 Chemistry and crystallography

Structural evolution of the SrFeO3 Perovskite phase towards SrFeO2 consisting of infinite layers of (FeO2) ϱ units, p. 26.

3 Materials Experimental setup at SALSA for measurement of the stress in a welded plate under fatigue crack growth, measuring in the transverse direction, p. 34.

4 Soft matter Picture of an inorganic nano-foam: an aerogel (source: NASA), p. 42.

012 Annual Report 2007 013 Scientific highlights

Liquids and glasses Biology

5 6 Disordered systems have been the These are exciting times for biological subject of intense study with neutrons activity at the ILL, two years after over the years. Dealing with these moving the Deuteration Laboratory complex systems, generally requires a into dedicated new premises, the wide variety of experimental techniques Carl-Ivar Brändén Building (CIBB) - and computer simulations. Although where it became a platform in the the majority of proposals submitted to Partnership for Structural Biology (PSB). College 6 are in the research area The impact of the involvement of the ILL of molecular liquids and glasses, an in the Centre for Integrated Structural increasing interest has been observed, Biology has been very positive, reflec- during the last few years, in the study of confinement of liquids and polymeric glasses, ted in the increasing quality and enlarged scope of beamtime proposals. quantum liquids, ionic liquids and liquid alloys, covering structural and dynamical In this context, initiatives such as the new Small-Angle Scattering (SAS) platform are studies. On the other hand the new perspectives on sample environment offered at the only natural. This PSB platform includes the small-angle X-ray facilities of the ESRF ILL open the possibility of experiments carried out under extreme conditions. The three (ID2) and the small-angle neutron facilities of the ILL (D11 and D22). It involves brin- highlights selected this year illustrate the diversity of topics explored in College 6. ging together instrumentation, software and expertise for a more efficient use of the facilities. The combination of the SAS platform with the Block Allocation Group (BAG) The first highlight is the experiment carried out by S. Klotz et al. to measure the density proposal system, put in place last spring, will no doubt provide increased scheduling of states of ice under pressure on the time - of - flight spectrometer IN6. This experiment flexibility. The BAG system has been a success and it has now expanded into five was made feasible thanks to the new Paris-Edinburgh pressure cell that can reach types of proposal groups: solvent interactions, structure of membrane proteins, protein pressures of up to 10 GPa in the temperature range 3.5-300° K. The purpose was complexes, medical group and deuteration. to study the microscopic mechanisms that cause the melt of ice at high pressure and their relation to the transition to an amorphous state under pressure. The College 8 scientific activities are also benefiting from the impressive improvements at the high resolution quasi-Laue diffractometer LADI-3; this instrument was installed at The second highlight is an example of the new approach to the analysis of the the LADI-1 position, at the end of the cold guide H142, and has now been commis- ␻ measured dynamic structure factor S(Q, ) on the liquid deuteromethane (CD4) sioned. An increase in detector quantum efficiency of 25%, compared to LADI-1, measured on the thermal three-axis spectrometer IN3 by E. Guarini et al. The results translates into the possibility to use smaller crystals, with larger unit cells. More com- of this study have shown that the combination of inelastic neutron scattering and plex biological systems are now in the reach of high resolution neutron crystallography molecular dynamics simulations provide a new method to discern the dimer with reduced data collection times at the ILL. geometry that is favoured in the dynamical behaviour of a molecular liquid. As College 8 secretary I was also very pleased to witness the strengthening of the The last highlight belongs to an area that is of growing interest - the Environmental training programme for our biophysics Ph.D. students. The ILL lectures are now Sciences. In particular the work of G. Cuello et al. is focused on the study of the integrated into the doctoral programme of the Université Joseph Fourier (UJF) and inclu- hydration of divalent mercury in aqueous solution. This work is particularly significant ded in the credit system. ILL biophysics students also have access to training in princi- because mercury is one of the most hazardous pollutants and water is the main ples and techniques of structural biology organised by those working in the CIBB. medium for Hg2+ transport and interaction with biological objects. The water coor- dination of Hg2+ was studied by using the diffractometer for liquids D4C in order to The biological highlights in this report are good examples of collaborative efforts understand the behaviour of this ion in natural systems. where the careful design of the experiments was a key to successful results. The highlights both concern a scientific problem at the very core of biology: the need Monica Jimenez, College 6 Secretary to understand the interactions between water and living organisms. Even the search http://www.ill.eu/college6/ for extraterrestrial life has been strategically focused on the essential equation that we have only begun to understand: Water = Life. Is water really a pre-requisite for life? How does life adapt to extreme conditions? While our understanding of the interactions between water and living organisms at the molecular level remains poor, one thing is certain: neutrons are a unique probe into the function and dynamics of water in biological systems. The importance of the questions raised and the potential impact of the results determined my choice for two biological highlights where neutron scattering is used to study water in biological systems, at high salt concentration (Tehei et al.) and low temperature (Haertlein et al.) conditions.

Susana Teixeira, College 8 Secretary http://www.ill.eu/college8/ Scientific highlights NEUTRONS FOR SCIENCE

Nuclear and particle physics Spectroscopy, modelling and theory

7 8 The 2007 vintage of NPP experiments and In this year’s Annual Report, there are six publications was characterised by the hunt contributions from spectroscopy, modelling for ' exotic ' particles and the search for and theory covering superconductivity and new worlds. magnetism in ' hard matter ' and biological systems and polymers in ' soft matter '. The first unexpected effects observed at LOHENGRIN were unfortunately not of Spectroscopy in ' soft matter ' concerns the a scientific nature, but related to the ins- biological systems, DNA (Merzel et al.) and tallation of a new high-voltage system to a membrane protein, bacteriorhodopsin replace its 35 year old predecessor whose (Wood et al.). In these cases, the experi- maintenance had become too demanding. After a prolonged commissioning phase that mental data are better understood with the aid of atomistic, energy-based simulations. required numerous interventions on the high-voltage system, experiments were resumed Phonon calculations for DNA reveal enhanced opening of base-pair hydrogen atoms by with the observation of the decay of the most neutron-rich isomer beyond 132Sn observed to vibrations with higher frequencies than previously thought. These dynamics underpin bio- date. Despite the extreme ratio of neutrons to protons in 136Sb, its nuclear structure can be physical processes such as transcription, replication and melting. For bacteriorhodopsin, well described with established parameters of the nuclear shell model. This is in contradic- molecular dynamics simulations coupled with experiments on partially deuterated samples tion to theoretical predictions of a ' weakening of shells ' for very neutron-rich nuclei. demonstrate the dynamical heterogeneity of the protein in its membrane. On a longer length scale, the physical properties of polymers, namely the formation of globules in The PERKEO II experiment at PF1B studied the neutrino asymmetry parameter B in the free core-shell structures in aqueous solution, have been investigated in the Theory Group using neutron decay. The result can be perfectly described by a pure exchange of left-handed Monte Carlo calculations and analytical mean field methods (Yoshinga et al.). W bosons as predicted by the standard model of particle physics and allows one to infer In ' hard matter ', first principles (density functional theory) calculations have been that a possible right-handed W boson is at least 310 times heavier than the neutron. used to complement comprehensive experimental studies of a frustrated magnetic So far, high-energy physics experiments at particle accelerators (e.g. CERN) have not system (Simonet et al.). Frustration occurs for triangular configurations of anti-ferro- been able to find this elusive particle that has been predicted by some theoreticians. magnetically coupled spins, here, on a short length-scale, within clusters of nine Direct detection is very difficult since a right-handed particle would only interact very rarely copper atoms and, on a longer length-scale, between clusters. Samples have a with the left-handed particles that make up our world. small amount of vanadium in the copper clusters and total energy calculations help to identify the most likely vanadium sites and characterise the magnetic interactions. In our world matter (e.g. neutrinos) is left-handed while antimatter (e.g. antineutrinos) is Inelastic neutron scattering data is particularly helpful in understanding the magnetic right-handed. Due to the large excess of matter over antimatter our world is dominantly states of the clusters containing vanadium. Again on a longer length-scale, a theore- left-handed. Many particle physicists feel unsatisfied with a world that is purely left-handed tical approach allows the effect of chemical doping in CMR manganite materials to without obvious reason. To restore the overall symmetry, a right-handed ' mirror world ' has be investigated (Bouzerar et al.). The model predicts that local disorder is not fully been predicted. Certain theorists even predicted that neutrons could oscillate quickly on random and that spatial correlations tend to favour inhomogenous charge distributions and a timescale of the order of seconds between our world and a mirror world with important nano-scale magnetic structures. Finally, theoretical methods based on a cluster extension consequences for particle physics and astrophysics. Two experiments at PF2 have now of dynamical mean field theory have been applied to the on-going debate concerning the shown that neutrons do not disappear in measurable quantities from our world. mechanism of high-temperature superconductivity (Civelli et al.). These calculations predict The situation of left- and right-handed elementary particles that show little mutual interaction the existence of two energy gaps in cuprate-based superconductors and their distinct can be illustrated using an elusive animal populating the mountains around Grenoble: behaviour as a function of chemical doping. The dahu (Le dahu, P.Leroy, Ed.Du Mont, 2000) - akin to the wild haggis (http:// www.undiscoveredscotland.co.uk/usfeatures/haggis/wildhaggis.html) in the Scottish Stéphane Rols, College 7 Secretary Highlands and the Wolpertinger (Wolpertinger und ihre Verwandschaft, H.J. Gregor, http://www.ill.eu/college7/ 1996) in the Bavarian Alps - is a goat-like species that has shorter legs on one side of its Marcello Civelli, College 2 Secretary body than on the other. This enables it to walk upright on the steep slopes of its mountain http://www.ill.eu/college2/ environment. Two species exist: the left-handed dahu (which has shorter legs on the left Mark Johnson, Leader of Computing for Science side, and thus goes around the mountain counter-clockwise) and the right-handed dahu http://www.ill.eu/computing/ (which has shorter legs on the right side, and thus goes around the mountain clockwise), see figure. For obvious topological reasons these creatures seldom interbreed. 5 Liquids and glasses Finally, another experiment at PF2 demonstrated a wavelength-shifting effect when neu- Schematic of water coordination of Hg2+, p. 46. trons traverse accelerated matter. This effect is universal for all kinds of waves. For light the change is too small to be detected even by high-resolution laser spectroscopy, but now it 6 Biology has been observed for the first time with neutrons. The arctic fish, ocean pout (Macrozoarces americanus), Picture credited to: D. Flescher, National Marine Fisheries Service Systematics Laboratory, p. 50.

Ulli Köster, College 3 Secretary 7 Nuclear and particle physics http://www.ill.eu/college3/ Picture extracted from ' Le dahu, Patrick Leroy, Editions Du Mont, (2000) ', p. 58.

8 Spectroscopy, modelling and theory B-DNA model used in this work (water molecules, counter ions and periodic simulation box not shown), p. 66.

014 Annual Report 2007 015 Scientific highlights Pauli paramagnetic effects on vortices in

superconducting TmNi2B2C

When a superconductor is placed in a magnetic the exchange interaction between the 4ƒ field, it is threaded by ‘whirlpools’ of electric localised moment and the conduction electron current known as vortices, and which provide spin is important for understanding systematic a unique probe into the nature of the host changes of both superconducting and magnetic superconductor. We have used studies of the transition temperatures. Importantly, even in the vortices to investigate the interplay between paramagnetic state above the antiferromagne-

superconductivity and local magnetic moments, tic ordering temperature, TN, the conduction which is a fascinating problem with relevance to electrons are subjected to an exchange field a number of important unresolved questions such due to the field induced 4ƒ moments. Here we

as the detailed nature of high-Tc as well as heavy- report small-angle neutron scattering (SANS)

fermion superconductivity. studies of the vortex lattice (VL) in TmNi2B2C

at several temperatures above TN = 1.5 K, The antiferromagnetic members of the intermetal- investigating specifically how the magnetic field lic nickelborocarbide superconductors RNi2B2C profile around the vortices is influenced by the (R = Ho, Er, or Tm), have proved especially paramagnetic state. rich vehicles for studies of the interplay between For more than half a superconductivity and magnetism. In these mate- At all fields and temperatures we observe a century the phenomenological rials, as well as other magnetic superconductors, rhombic VL, as shown in the insets of figure 1. Ginzburg-Landau theory, based on the concept of field-indepen- dent characteristic length scales, has provided a surprisingly good description of the mixed state in superconductors subjected to an applied magnetic field. However, in a system containing localised magnetic moments that are strongly coupled to the superfluid condensate, such a description is no longer adequate. We report on small-angle neutron scattering studies of the vortex lattice

in TmNi2B2C, which show how ␮ the induced paramagnetic Figure 1: Measured internal magnetic field (B) versus applied field ( oH) at 1.6 K for TmNi2B2C (squares) moments around the vortex cores and non-magnetic LuNi2B2C (circles). At 1.6 K the upper critical field for TmNi2B2C is ~ 0.75 T. act to maintain the field contrast The upper inset shows a VL diffraction pattern obtained at 1.6 K and 0.2 T. The lower inset shows a schematic of the diffraction pattern, indicating the scattering vectors q1 and q2. Here open and solid probed by the neutrons. circles represent first order VL Bragg peaks belonging to different domain orientations, while the crosses denote higher order reflections.

Authors M.R. Eskildsen and L. DeBeer-Schmitt (University of Notre Dame, USA) N. Jenkins (University of Geneva, Switzerland) C.D. Dewhurst (ILL) M. Ichioka and K. Machida (Okayama University, Japan) S.L. Bud’ko and P.C. Canfield (Ames Laboratory/Iowa State University, USA) Magnetism NEUTRONS FOR SCIENCE

The opening angle, ␤, was found to decrease measurements [1]. It is presently not clear what from the Ginzburg-Landau (GL) model [3] using ␮ ␭ ␰ with increasing field, indicating a continuous causes B to approach 0H at Hc2. constant values for and and shown by the transition from a distorted square to a distorted dashed line. Instead the vortex form factor in

hexagonal VL. As a consequence of having a From the absolute scattered intensity of the VL TmNi2B2C remains approximately constant or non-square VL pinned to an underlying square Bragg peaks we are able to determine the even increases slightly at low fields, followed by 2 crystalline lattice, two VL domains were obser- vortex form factor |F(q)| [2], which is the Fourier a sudden drop above roughly 0.6 Hc2. ved at all measured fields and temperatures. A transform of the magnetic-field profile around a

direct measure of the magnetic induction, B, can vortex and is determined by the two characte- The form factor data for vortices in TmNi2B2C ␾ ␲2 ␭ be obtained by B = ( 0/4 ) |q1 × q2|, using ristic length scales: the penetration depth, , are described well by calculations, shown by the ␰ two scattering vectors, q1 and q2, belonging and the coherence length, . Since the scatte- solid line in figure 2, which take into account the to the same domain. In figure 1 we show the ring vector depends on the vortex density and paramagnetic spin susceptibility due to localised

measured induction in TmNi2B2C as a function consequently the applied magnetic field, we magnetic moments as well as the resulting Pauli of applied field, compared to that of non- are able to measure the form factor continuously paramagnetic breaking of the Cooper pairs. To

magnetic LuNi2B2C. For TmNi2B2C we find that over a wide q-range. In figure 2 we show the visualise the contribution from the paramagnetic B > ␮0H for the entire measured field range, indi- measured form factor in TmNi2B2C as a function moments around the vortex cores, the insets to cating a significant paramagnetic contribution of magnetic field at 1.6 K. The measured |F(q)|2 figure 2 show the spatial structure of the internal to the induction. Below 0.55 T the measured is in striking contrast to the essentially exponential field B(r) in the VL unit cell both for the nonma- B is in excellent agreement with magnetisation field dependence of the form factor, calculated gnetic case (a) and with the parameters used to fit the measured form factor (b). This shows how the paramagnetic component is confined at the vortex center, resulting in an enhancement of the internal field. The physical picture that emerges is that the conduction electron paramagnetic moments, induced by the exchange interaction, accumulate exclusively around the vortex cores, creating nanotubes of Tm magnetisation and main- taining the field distribution contrast of the VL.

Further details concerning both the measurements and the theoretical model can be found in refe- rence [4].

References [1] B.K. Cho et al., Phys. Rev. B 52 (1995) 3676

[2] D.K. Christen et al., Phys. Rev. B 15 (1977) 4506

Figure 2: Field dependence of the vortex form factor in TmNi2B2C at 1.6 K. The dashed line shows the [3] J. Clem, J. Low Temp. Phys. 18, ␰ ␭ form factor calculated using constant ( = 210 Å and = 780 Å) values for the characteristic length (1975) 427 scales. The solid line is calculated using the model by M. Ichioka and K. Machida [4]. The insets show the spatial structure of the internal field, B(r), around a vortex, both without (upper inset) and including [4] L. DeBeer-Schmitt et al., Phys. Rev. Lett. (lower inset) Pauli paramagnetic effects. 99 (2007) 167001

016 Annual Report 2007 017 Scientific highlights Quantum oscillations of the total spin in a heterometallic antiferromagnetic ring

Antiferromagnetic (AF) molecular rings are cyclic Among the wide class of AF rings synthesised so

clusters with dominant nearest neighbour AF far, the Cr7Ni heterometallic ring has been iden- coupling. When organised in a crystal lattice, tified as a model system for the implementation they provide an ensemble of identical, almost of qubits [2]. This cyclic cluster has a S=1/2 non-interacting magnetic units [1] and represent doublet ground state, resulting from the dominant very promising systems for the observation of AF exchange interaction between seven Cr(III) quantum coherent phenomena. ions (s=3/2) and one Ni(II) ion (s=1) (figure 1).

A doublet ground state, well separated from the first excited level, is one of the prerequisites for a system to be suitable for encoding a qubit. Another crucial condition is the persistence of quantum coherence during the time needed for the elementary computational operations to The identification of systems be performed. It is thus important to know in displaying quantum coherence great detail the quantum spin dynamics of these at the mesoscopic scale is of systems to better understand to what extent their properties match the desired ones. great interest, both from a funda- mental scientific perspective, The application of an external magnetic field B enables the energies and the composition of and in the context of potential the eigenstates from the ring’s Hamiltonian to be Figure 1: Schematic view of the Cr7Ni molecular technological applications in the tuned. In particular, in Cr7Ni several “avoided structure in the unit cell (view direction parallel to crossings” (AC) between different spin states are field of quantum computation. the crystallographic c axis). Cr: green spheres, F: induced by a field with appropriate value and yellow, O: red, C: black; Ni, blue, disordered Antiferromagnetic molecular over the 8 sites of the ring. H atoms are omitted direction. When AC conditions are met, two rings are very interesting in this for clarity. The experiment on IN14 was different spin states are superimposed, and the performed with the magnetic field lying in total spin of each ring oscillates in time between respect. Using inelastic neutron the plane of the ring. S and S+1 [3]. scattering (INS), with applied magnetic fields B up to 15 T, we have studied the spin dynamics of an important member of this

class of materials, Cr7Ni. We demonstrate that several avoided crossings (ACs), involving states with different total-spin quantum numbers, occur with increasing B. This corresponds physically to quantum oscillations of the total spin of the ring.

Authors

Figure 2: Calculated field-dependence of the low-lying energy levels of Cr7Ni, relative to the ground-state T. Guidi (HMI, Berlin, Germany) ⍜ o S. Carretta, P. Santini and G. Amoretti energy, for an angle = 90 between the applied magnetic field and the anisotropy axis c. (University of Parma, Italy) Points indicate the positions of the observed INS peaks. AC conditions occur in correspondence of R. Caciuffo magnetic field amplitudes BC1 and BC2 (arrows). (EC, JRC-ITU, Karlsruhe, Germany) A. Hiess (ILL) J.R.D. Copley and Y. Qiu (NIST Center for Neutron Research, USA) G. Timco and R.E.P. Winpenny (University of Manchester, UK) Magnetism NEUTRONS FOR SCIENCE

Figure 4: Intensity plot showing energy and field dependence of the measured (left) and calculated (right) INS cross sections for ⍜ = 90o and Q=(4.5, 0, 0) r.l.u.; T=1.5 K.

The modulus of Q was chosen close to the value In conclusion, high field INS measurements

corresponding to the maximum of the magnetic on a Cr7Ni single crystal have demonstrated intensity as a function of Q [4]. the occurrence of avoided crossings involving states with different total-spin quantum numbers. The INS cross section shows an enhancement of In figure 2 the energies of the observed exci- Figure 3: Constant Q scans for Q =(4.5, 0, 0) the effect of the superposition of different states tations are compared against the calculated r.l.u. (reciprocal lattice units), varying the incident at the AC condition, where quantum oscillations -1 energy level scheme as a function of the magne- energy (fixed kF =1.15 Å ) at different of the total spin of the molecule take place. tic field. The occurrence of ACs between the first magnetic fields near the AC conditions (T=1.5 K). The very good agreement for the positions and second excited spin states at BC1=5.3 T and The data are vertically offset for clarity. and intensities of the observed excitations with BC2=14 T is evidenced by the field dependence The modulus of Q was chosen close to the value calculations gives us confidence in the validity of of the observed excitations and by the very good where the magnetic intensity has its maximum [3]. the model spin Hamiltonian and permits further agreement with the theoretical calculations. speculations and predictions as to the feasibility of quantum information processing using this Using the Disk Chopper Spectrometer at NIST, The spectrum at 0 T in figure 3b shows the class of molecules. we have observed this phenomenon around an transition from the S=1/2 ground state to the AC that involves the spin ground state [3]. S=3/2 first excited state, split by anisotropic spin-spin-interactions and uniaxial local crystal The three-axis spectrometer IN14 was then used fields. Increasing the field, we were able to to study the spin dynamics at AC conditions References follow the Zeeman shift of the low temperature involving excited spin states, and to investigate [1] F.K. Larsen et al., Angew. Chem. Int. Ed 42, excitations in the field interval corresponding to the effects of the AC on the composition of the 101 (2003). R.H. Laye et al., Chem. Commun. the AC fields BC1 (figure 3b) and BC2 (figure 3a). spin wavefunctions. 1125 (2005). M. Affronte, et al., Chem. Commun., 1789 (2007) and references therein For this experiment, we used a 0.4 g single crys- The mixing of different spin states at the AC tal sealed in a preservative THF/MeCN(1:2) condition also affects the intensities of the obser- [2] F. Meier, J. Levy and D. Loss, Phys. Rev. atmosphere within an aluminum sample holder. ved excitations. Figure 4 shows a plot of the INS Lett. 90 (2003) 47901; F. Troiani et A 15 Tesla vertical-field cryomagnet was used to cross section as a function of magnetic field and al., Phys. Rev. Lett. 94 (2005) 207208 energy transfer. For magnetic fields approaching apply a magnetic field parallel to the ring plane [3] S. Carretta at al., Phys. Rev. Lett. (figure 1). With fixed final neutron wave vector BC1 and BC2, a redistribution of the INS intensity -1 98 (2007) 167401 and references therein kF =1.15 Å , and a base temperature of 1.5 K, is observed, providing additional insight into the we collected inelastic constant Q scans, readjustment of the spin wavefunctions in the [4] R. Caciuffo et al., Phys. Rev. at different magnetic fields around the ACs. vicinity of the AC condition. B 71 (2005) 174407

018 Annual Report 2007 019 Scientific highlights Magnetism in a charge-ordered superconductor

Since their discovery in 1986 [1], many ‘1/8 anomaly ’ coincides with the appearance observations have confirmed that the copper of static incommensurate magnetic satellites

oxide high-Tc superconductors display funda- around QAF with accompanying second order mentally new types of behaviour not found in harmonics around the structural Bragg peaks. conventional metals. The work highlighted The implication is that near x = 1/8 a complex here [2] relates to one of the most intriguing ordered phase competes with superconductivity. phenomena found in these materials, the presence of spin and charge inhomogeneities on the doped copper-oxide layers.

Static spin and charge order has been observed in several superconducting cuprates, such as

La2–xBaxCuO4 (LBCO) whose phase diagram is shown schematically in figure 1. At zero In recent years, doping (x = 0), the Cu spins on the cuprate the nature of the spin and charge layers order near room temperature into a simple order found in certain copper antiferromagnetic pattern characterised by an in-plane wavevector QAF = (½, ½). Upon doping, oxide superconductors has been Néel order is suppressed and a glassy phase hotly debated. with incommensurate spin fluctuations appears which coexists with superconductivity at doping We used polarised neutron levels beyond x F 0.05. At optimal doping diffraction to test a number of (i.e. highest Tc) magnetic order disappears magnetic models entirely, leaving only dynamic spin fluctuations. Figure 1: Simplified phase diagram of La-based proposed for Glancing at figure 1 one is struck by the ano- superconducting cuprates such as LBCO as superconductors doped with 1/8 malous suppression of superconductivity in a a function of hole doping x, showing the dramatic narrow range around x = 1/8. This so-called reduction in T at x = 1/8. hole per copper site. c The results show that the superconducting state near 1/8 doping coexists either with one-dimensional stripe correlations or, possibly, with an intriguing two-dimensional electronic phase with non-collinear spin correlations.

Authors A.T. Boothroyd and R.A. Ewings (Oxford University, UK) N.B. Christensen (PSI Zurich, Switzerland and Risø National Laboratory, Denmark) H.M. Rønnow (EPFL Lausanne and PSI Zurich, Switzerland) J. Mesot (PSI Zurich, Switzerland) D.F. McMorrow (UCL London and ISIS Facility, UK) Figure 2: Models for the magnetic order in La-based cuprates at a doping x = 1/8. (a) and (d) N. Momono, M. Oda and M. Ido are consistent with the present results, (b) and (c) are not. (Hokkaido University, Japan) M. Enderle (ILL) Magnetism NEUTRONS FOR SCIENCE

the ordered spins in this model have no favoured in-plane direction. This is inconsistent with the data in figure (3c) and (3e). The model shown in figure (2c) is a two-q structure and consequently

the q1 and q2 satellites of any given QAF should be almost the same size. This is clearly not the case for the (–1/2, 3/2) or the (3/2, –1/2) positions, figures (3c) – (3f).

By contrast, the data are consistent with the model in figure (2a), which is a representation of the ‘stripe’ model in which the doped holes segregate into one-dimensional charge stripes that form anti-phase boundaries in the Néel order [3]. The crystal structure makes it natural for the stripes run in orthogonal directions in adjacent layers, giving an equal number of layers with

vertical (q1) and horizontal (q2) stripes.

Interestingly, the data are also consistent with the unusual two-q structure shown in figure (2d), which is derived from a coherent superposition of two orthogonal stripe domains. The charge order in this model forms a two-dimensional grid reminiscent of patterns observed by scanning tunnelling microscopy in several materials [4]. Figure 3: Polarised neutron diffraction showing My, the in-plane component of the magnetic cross section Our results impose the noncollinear spin arrange- perpendicular to Q.in the vicinity of three equivalent QAF positions, as a function of the rocking angle 0 ment shown in figure (2d) over any such grid. . The incommensurate satellite positions are q1 = (1/8,0) and q2 = (0,1/8). What we can conclude from this work, therefore, is that the magnetic order in the spin-charge-ordered cuprate studied here is either modulated in 1D only or takes the form of a previously unconsidered non-col- linear two-q structure. In the former case, it is reasonable to conclude that associated charge

Figure 3: Polarised neutron diffraction showing My, the in-plane component of the magnetic cross section order is also one-dimensional, consistent with ␦␪ perpendicular to Q in the vicinity of three equivalent QAF positions, as a function of the rocking angle . the stripe model. The incommensurate satellite positions are q1 = (1/8,0) and q2 = (0,1/8).

What is the nature of the order in this phase? q1- and q2-type magnetic Bragg peaks surroun- Figure 2 shows four models of spin and charge ding three equivalent QAF positions. The quan- order which yield diffraction patterns consistent tity plotted (My) is the magnetic diffraction from with experiment, assuming equal populations of in-plane spin components perpendicular to Q equivalent domains. Each model has principal deduced from longitudinal polarisation analysis. References

Fourier components QAF ± q1 and QAF ± q2, The q1 and q2 satellites close to (1/2, 1/2) [1] J.G. Bednorz and K.A. Müller, Z. Phys. where q1 = (1/8, 0) and q2 = (0, 1/8), as are seen to have roughly equal intensity. B 64 (1986) 189 observed in LBCO at x = 1/8. Near (–1/2, 3/2), however, the q1 peak is [2] N.B. Christensen et al., Phys. Rev. Lett. clearly weaker than the q2 peak, while the To distinguish between these models we situation is reversed near (3/2, –1/2). 98 (2007) 197003 used the instrument IN20 to make polarised [3] J.M. Tranquada et al., neutron diffraction measurements on a crystal These data conclusively rule out the models Nature 375 (1995) 561 of Nd-doped La2–xSrxCuO4, which is structu- shown in figure (2b) and (2c). The reasoning rally identical to LBCO and exhibits the same is as follows. The model in figure (2b) pre- [4] J.E. Hoffman et al., Science 295 (2002) spin–charge ordered phase. Figure 3 shows dicts that the q1 peaks near (–1/2, 3/2) and 466; T. Hanaguri et al., a series of sample rotation scans through (3/2, –1/2) should be the same size because Nature 430 (2004) 1001

020 Annual Report 2007 021 Scientific highlights The spin excitation spectrum in the pseudo-gap phase of a high-transition-temperature superconductor

A lot can be learned about the microscopic arrangement and Figure 1: Left panel: photograph of the (001)-surface of a twinned YBa2Cu3O6+x crystal taken with a the correlations of the spins polarisation microscope. There are four twin domains (two in each of the two regions), however they are (magnetic dipoles) from the pair-wise equally oriented: bright stripes in region I have the same orientation of the crystallographic axes a and b as bright stripes in region II. The same holds for the dark stripes, in which a and b are orthogonal dispersion, i.e. the energy- and to their counterparts in the bright stripes. Right panel: photograph of a detwinned crystal consisting of only momentum-dependence of the one domain. spin excitations. We demon- strate that these quantities are High-transition-temperature superconductors such the well-known superconducting condensate. as YBa2Cu3O6+x exhibit a variety of phases Other researchers, however, believe that the PG fundamentally different below depending on charge carrier concentration is unrelated to superconductivity and might even and above the superconducting (“doping”) and temperature, among which the compete with it, though the superconductivity superconducting (SC) phase is not even the wins below Tc. transition temperature of the most puzzling one. The underdoped region of high-temperature super- the phase diagram, i.e. the region in which We have investigated the spin-excitation spec- the carrier doping is below the one at which trum of a mosaic of 180 small, high-quality conductor YBa2Cu3O6.6 and the maximal transition temperature of Tc = 92 K individually detwinned crystals (total volume of 3 that a different phase competes is reached for YBa2Cu3O6.95, is dominated 0.450 cm ) of underdoped YBa2Cu3O6.6 with by the so-called pseudogap (PG) phase. a T of 61 K using inelastic neutron scattering with superconductivity. From the c This is characterised by the partial depletion [1]. The result of the detwinning procedure is geometry of the spin excitations of low-energy states already above Tc and is illustrated in figure 1. we infer that this phase sponta- observed by many methods sensitive to the sin- gle-particle state occupation such as photo emis- The most prominent manifestation of the PG neously breaks the sion, ellipsometry or NMR. Since this depletion phase is a pile-up of intensity below a tempe- rotational symmetry of the bears some similarity to the superconducting gap rature of T* ~ 200 K at moderate energies of opening below T , some researchers believe up to 50 meV, while the presence of low- system, e.g. by exhibiting a c that the PG is related to superconductivity and energy depletion remains debated and might Fermi surface deformation or by might even constitute a “precursor” phase, in be only present at comparatively high doping. the establishment of a fluctua- which charge carriers already form Cooper In the figure 2 we compare the spin excitations pairs, which then, below T , condense to in the SC and the PG phases along the main ting stripe phase, consisting of c an arrangement of one-dimen- sional domains of spin-rich and charge-rich regions.

Authors V. Hinkov, C.T. Lin, D.P. Chen, B. Keimer (MPI-FKF, Stuttgart, Germany) P. Bourges, S. Pailhès, Y. Sidis (LLB, Saclay, France) A. Ivanov (ILL) Magnetism NEUTRONS FOR SCIENCE

in-plane crystallographic axes a and b for the most relevant range of excitation energies. In the SC state we observe the hour-glass disper- sion already reported for YBa2Cu3O6+x [2] and

La2-xBaxCuO4 [3]. It exhibits an anomaly around 40 meV, the so-called resonance peak: the inten- sity is significantly higher than at other energies and the signal narrows down in the momentum direction (H, K) forming the hour-glass ‘neck’.

In contrast, in the PG phase the anomaly has disappeared: there is no sharp resonance peak at 40 meV and the hour-glass neck has disap- peared. The spin excitations exhibit a vertical or ‘Y’-shaped dispersion. In addition, the difference between the a- and the b- direction is much more pronounced in the PG phase: the ‘leg’ of the Y-shaped dispersion is almost 50% broader along a than along b (figure 2, panels c,d). While there are also differences between a and b in the SC phase, the observed anisotropy is considerably smaller. From the pronounced change of the spin excitations across Tc, i.e. when going from the PG to the SC state, we conclude that the scenario in which the pseu- dogap competes with superconductivity is the more likely one.

What can we say about the nature of the pseu- dogap phase? The observed a-b -anisotropy of nearly 50% is most unusual, when we consider that the structural a-b -anisotropy is only of the order of 1%. Thus, there is a mechanism enhan- Figure 2: The magnetic intensity obtained from References cing the tiny structural anisotropy by more than an triple-axis scans performed on the spectrometer order of magnitude. Such behaviour is frequently IN8. Panels a), b) show the superconducting [1] V. Hinkov et al., Nature Physics 3 (2007) 780 state, panels c), d) the pseudogap state. observed when a phase which spontaneously At each individual energy, the colour scale was [2] S.M. Hayden et al., breaks orientational symmetry is involved, as normalised to the peak intensity of the scan, Nature 429 (2004) 531 found in ferromagnets (the spins have a tendency allowing a better comparison of the variation to point in the same direction) or nematic liquid with Q at different energies. [3] J.M. Tranquada et al., crystals (the anisotropic molecules tend to be Nature 429 (2004) 534 aligned in the same direction). A weak magnetic Two archetypes of phases breaking orientational [4] S. Kivelson et al., Rev. Mod. Phys. or electric external field will define a preferential symmetry are conceivable: (i) fluctuating stripe 75 (2003) 1201 direction for the spontaneously symmetry-broken phases, which break the symmetry in real space phase. In our case, the slight structural aniso- [4]; (ii) a Fermi surface deformation, which [5] H. Yamase and W. Metzner, Phys. Rev. tropy plays the role of the weak external field. breaks the symmetry in reciprocal space [5]. B 73 (2006) 214517

022 Annual Report 2007 023 Scientific highlights Quantum critical metamagnetism

in Sr3Ru2O7

Quantum criticality is the source of many new phenomena. One recent example is

Sr3Ru2O7, the first material with a quantum critical end-point and a candidate for electronic nematic order. Inelastic neutron scattering measurements show the signature of the critical point. At the same time, they provide new information about the spin dynamics (such as a strong anisotropic response in an applied field) that indicate an electronic behaviour even richer than Figure 1: The FlatCone multianalyser installed on the cold neutron three-axis spectrometer IN14. originally expected. The layered perovskites and heavy fermion a ~ 8 T magnetic field along the c-axis of single materials provide several fascinating examples crystals of ultra-high purity. The reason why of systems whose unusual superconducting this is an important discovery derives from the and magnetic properties are the consequence different nature of first order and second order of the presence of a quantum critical point phase transitions. While in a second order phase in their phase diagram [1]. The bilayer ruthenate transition there is a symmetry of the system that

Sr3Ru2O7 (SRO327) has become a highly is spontaneously broken, a first order transition topical material following the discovery of can occur while keeping all symmetries the same Authors a new type of quantum critical point in its [2]. This fundamental difference has a practical phase diagram: the quantum critical end-point. consequence that distinguishes this material from S. Ramos, E.M. Forgan, C. Bowell, Regular quantum critical points are genera- others with quantum critical points: in SRO327, A.J. Schofield, and M. Laver ted by second order phase transitions sup- there is no long-range-ordered magnetism or any (University of Birmingham, UK) pressed to absolute zero by changing a control other symmetry change at the critical point. S.M. Hayden and E.A. Yelland (University of Bristol, UK) parameter (e.g. sample composition or pres- A. Hiess, J. Kulda and A. Wildes (ILL) sure). Unexpectedly, the critical end-point of a In addition, low-temperature measurements have R.S. Perry first order (metamagnetic) transition in SRO327 found that below 1 K a new non-superconduc- (University of St. Andrews, UK) can be driven to 0 K by the application of ting phase develops close to the critical point Y. Maeno (Kyoto University, Japan) Magnetism NEUTRONS FOR SCIENCE

in crystals with a residual resistivity better than Most data currently available about this exciting (0.75 0 0), (1.25 0 0), (1 0.25 0) and (1 -0.25 1 ␮⍀ cm. The new phase is characterised by material have been obtained using bulk and 0), with 4-fold symmetry around (1 0 0) [5]. strong anisotropy in the magnetoresistance and averaging probes such as magnetotransport Under an applied field, the incommensurate suggests an anisotropic ground state for the and NMR. Inelastic neutron scattering (INS) is fluctuations are only present at (0.77 0 0) and electrons. A scenario proposed to explain the the ideal tool to obtain crucial and complemen- (1.23 0 0) and missing from the other two experimental data is that the ground state has tary information about microscopic electronic positions (see figure 2). This implies that in a nematic electronic order, that is, an anisotropic properties by looking at the spin dynamics. magnetic field, the low energy spin fluctuations electronic ground state that does not origi- As the energies involved in quantum phase tran- are confined to particular directions in the layers nate in the asymmetries of the crystalline lattice. sitions are very low, we have used the cold neu- of this ruthenate material. The origin of the The idea is that this electronic ground state, tron spectrometer IN14 to investigate SRO327. anisotropy is still to be explained but it could characterised by reduced rotational symmetry hold the key to understanding the anisotropy in just like in a nematic liquid crystal, generates the During 2007, the newly-developed multiplexed the new low temperature phase. anisotropic response in transport measurements secondary spectrometer FlatCone (figure 1) has [3]. One important question is: what is the origin been made available to users [4]. It is built with Finally, measurements of the intensity of both the of this anisotropy? 31 individual analyser-detector units covering ferromagnetic and incommensurate fluctuations an angular range of 75o. When used on IN14, as a function of the energy of the excitation the final neutron wave-number for all channels is provide compelling evidence of the involvement fixed to 1.4 Å-1. This set-up enables the simulta- of the incommensurate fluctuations in the quan- neous exploration of a wide range in momentum tum critical behaviour. Theoretical predictions space with a constant energy transfer. We have about the nature of the metamagnetic quantum used it to map sectors of interest in reciprocal critical point say that it is the ferromagnetic fluc- space and find out what characterises the spin tuations only that should drive the transition [6]. fluctuations in the quantum-critical region. Our measurements thus imply that the physics of SRO327 is more than just metamagnetic Figure 2 shows the inelastic scattering at 40 mK quantum criticality. and at the metamagnetic critical field (7.95 T for our sample) with an energy transfer of 0.8 meV. In summary, we have used the new develop- Significant intensity is visible at two momentum ments in the detection system of the ILL three-axis space positions: one corresponds to incommen- spectrometers to study the quantum critical

surate fluctuations at (0.77 0 0) and (1.23 0 0); behaviour of the bilayer ruthenate Sr3Ru2O7. Figure 2: Inelastic response of the bilayered the other to ferromagnetic fluctuations at (1 0 0). The inelastic neutron scattering measurements ruthenate Sr3Ru2O7 at 40 mK and at a constant Three important results are represented in this have provided microscopic evidence of meta- ⌬ energy transfer E of 0.8 meV. At the critical map. Firstly, the results show a signature of a magnetism near the quantum critical point in metamagnetic field of 7.95 T, scattering in metamagnetic critical point. The thermodynamic this system. In addition, the strong anisotropy in the (1 0 0) region shows the presence behaviour at a metamagnetic transition is a the incommensurate signal and the involvement of ferromagnetic fluctuations. Of similar intensity superlinear rise in the magnetisation, becoming of these fluctuations in the quantum criticality is the signal found at the incommensurate a divergence of the susceptibility at a critical provide evidence of electronic behaviour that is positions (0.77 0 0) and (1.23 0 0). point. This would be reflected in the inelastic even more interesting than originally thought. scattering spectrum by low-energy ferromagnetic fluctuations of the spins. The development of a peak in the (1 0 0) position in reciprocal space at the metamagnetic field signals precisely this References type of fluctuation. This peak is missing in measu- [1] P. Coleman, A.J. Schofield, rements at fields lower than the critical value, Nature 433 (2005) 226 as can be seen in figure 3. The figure shows a fraction of reciprocal space measured at the [2] S.A. Grigera et al, same temperature, same energy transfer and a Science 294 (2001) 329 lower field of 6 T, away from the metamagnetic [3] R.A. Borzi et al., Science 315 (2007) 214 transition. In this case, the incommensurate fluctuations dominate the scattering, while only a [4] M. Kempa, B. Janousova, J. Šaroun, very weak signal is found around (1 0 0). P. Flores, M. Boehm, F. Demmel and J. Kulda, Physica B 385-386 (2006) 1080 Figure 3: Inelastic response of the bilayered ruthe- The second important result is that there is [5] L. Capogna et al., nate Sr3Ru O at 40 mK and ⌬E = 0.8 meV as a dramatic asymmetry in the scattering from 2 7 Phys. Rev. B 67 (2003) 012504 above, but at an applied field of 6 T, well below the incommensurate fluctuations in an applied the critical value. The incommensurate signal at magnetic field. In the absence of a field, [6] A.J. Millis et al., (0.77 0 0) now dominates the spin dynamics. the incommensurate fluctuations are found at Phys.Rev.Lett. 88 (2002) 217204

024 Annual Report 2007 025 Scientific highlights

SrFeO2: the first infinite layer iron oxide with a square-planar coordination obtained by low-temperature synthesis

Iron, one of the most widespread elements in different coordination and valence states in a the Earth, forms an enormous number of oxi- given structural framework. A prominent exam-

des, some of which have been widely used in ple is the SrFeO3-x perovskite system. Variation industry as low cost ferrite magnets or pigments. of the oxygen stoichiometry leads to several In almost all of them, iron atoms are tetrahedrally distinct phases which can be described as a ϱ or octahedrally coordinated, few examples are series of SrnFenO3n-1 with n = , 8, 4 and 2 [2]. known where iron adopts pyramidal coordina- The respective stoichiometries lead to the simple

tion. Thus iron can be considered as a chemical formula of SrFeO3 with the cubic perovskite chameleon, as it is able to switch easily to structure and Fe (IV) in an exclusively octahedral

Solid state reactions carried out at high-temperatures naturally limit the control of coordination poly- hedra in transition-metal oxides to only those obtainable within the bounds of known coordination geometries for a given transition metal. It has been shown recently that binary metal hydrides can act as reducing agents already at low temperature, allowing access to unprecedented structures. In this way the reaction of the oxygen deficient perovskite SrFeO3-x

with CaH2 yields for the first time

SrFeO2 with square-planar oxygen coordination around Fe(II). SrFeO2 is isostructural with the “infinite layer” cupric oxides, and exhibits antiferromagnetic order

below TN= 473 K [1].

Authors Y. Tsujimoto, T. Watanabe, H. Kageyama, K. Yoshimura and N. Hayashi (Kyoto University, Japan) C. Tassel (Kyoto University, Japan and University of Figure 1: Structural evolution of the SrFeO3 Perovskite phase towards SrFeO2 consisting of infinite layers of Rennes 1, France) (FeO2) ϱ units. M. Takano (Kyoto University and Kyoto Research Institute for Production Development, Japan) M. Ceretti and W. Paulus (University of Rennes 1, France) C. Ritter (ILL) Chemistry and crystallography NEUTRONS FOR SCIENCE

a as found in the undoped, antiferromagnetically ordered parent phase of high-Tc cupper oxide

superconductors. In SrFeO2, Fe(II) atoms are in 3 1 1 2 2 1 a high-spin state (dyz, dzx) (dxy) (dz2) (dx -y ) with S = 2. From temperature dependent NPD studies on D1B and Mössbauer measurement, the Néel temperature was determined to be

TN = 473 K, which is quite high considering the 2D character.

Surprisingly SrFeO2 is stable in an ambient condition but it is extremely reactive towards oxidation on heating under oxygen atmosphere already below 373 K. This makes it a promising candidate to serve as an oxygen absorber even at rather low temperatures, with potential applications e.g. in the field of gas purification b with respect to oxygen contamination.

The synthetic approach to reduce conventional

oxides via CaH2 at moderate temperatures is far from being exploited, and we might expect that, especially in the case of iron oxides, a variety of phases with interesting magnetic properties and unusual coordination chemistry are still to be discovered.

atom x y z biso occ.

Sr ½ ½ ½ 0.47(5) 1 Fe 0 0 0 0.47(4) 1 O ½ 0 0 0.79(5) 0.99 (1)

Table 1: SrFeO2 structural data at 10K obtained

Figure 2: (a) Evolution of the NPD patterns of SrFeO2 with temperature, obtained on D1B from a pure from NPD on D1A with ␭ = 1.91 Å. sample of 200 mg only. The reflection at low angles is the purely magnetic (½ ½ ½) reflection with Space group: P4/mmm, a = 3.985(1) Å, c = 3.458(1) Å, respect to the nuclear cell. From its intensity T was determined to 473 K. 3 ␹2 N vol. = 54.92(2) Å , Rp= 3.82%, Rwp = 4.70%, = 5.52, (b) Orientation of the magnetic moments. RBragg = 3.61%, Rmag = 6.77%. The magnetic moment at ␮ 10K has been refined to be 3.6 B/Fe perpendicular environment; the other phases correspond to In this sense it is rather surprising to note that to the c axis

SrFeO2.875 and SrFeO2.75 with iron in octahedral SrFeO2 (figure 1) can be obtained via a low F and pyramidal coordination as well as equally temperature reaction from SrFeO3-x (x 0.12) distributed octahedral and tetrahedral coordi- at F 280° C using CaH2 as reducing agent. nation in SrFeO2.5 with a Brownmillerite type SrFeO2, the first solid oxide showing Fe in References structure and only Fe(III). The latter compound square planar coordination, shows an infi-

has long been considered as the end member nite layer structure consisting of (FeO2)ϱ slabs. [1] Y. Tsujimoto, C. Tassel, N. Hayashi, with the lowest oxygen stoichiometry, as exten- Structural data obtained from neutron powder T. Watanabe, H. Kageyama, K. Yoshimura, sive experimental efforts to control the oxygen diffraction (NPD) at 10 K on D1A, are sum- M. Takano, M. Ceretti, C. Ritter & W. Paulus, content, including synthesis at high tempera- marised in Table 1. SrFeO2 presents a new Nature 450 (2007) 1062-1065 ture with oxygen partial pressures ranging from modification with n = 1 in the SrnFenO3n-1 series. 10 -9 to 100 MPa, electrochemical reaction in NPD on D1B (figure 2a) also revealed the [2] J.P. Hodges, S. Short, and J.D. Jorgensen, aqueous solution at room temperature, as well presence of (␲,␲,␲) antiferromagnetic order, X. Xiong, B. Dabrowski, S.M. Mini, and as reduction in hydrogen atmosphere failed to where the magnetic moments are directed C.W. Kimball, Journal of Solid State create additional oxygen vacancies. perpendicularly to the c axis (figure 2b), much Chemistry 151 (2000) 190-209

026 Annual Report 2007 027 Scientific highlights Crystal structure of the oxidised positive electrode in nickel batteries

␤-Ni(OH)2 ␤-NiOOH cycled ␤-Ni(OH)2

A combination of X-ray and neutron powder diffraction

and high resolution trans- ␤ ␤ Figure 1: HRTEM images corresponding to pristine -Ni(OH)2, -NiOOH and chemically cycled ␤ ␤ mission electron microscopy -Ni(OH)2. (a) and (b) correspond to pristine -Ni(OH)2 particles aligned along and perpendicular to the c-axis respectively, revealing rather coherent and crystalline domains. (c) shows a typical image of (HRTEM) has been used different ␤-NiOOH particles where the c-axis is doubled upon oxidation and a mosaic strained ␤ to demonstrate that the microstructure appears. (d) and (e) are images of chemically cycled -Ni(OH)2 exhibiting the original nickel battery positive elec- stacking sequence along the c-axis with retention of the mosaic texture. ␤ trode material -NiOOH Nickel based batteries using nickel hydroxide slightly misoriented domains within each crystal- undergoes reversible struc- as the active material in the positive electrode lite, caused by the relaxation of the microstrains tural transformations upon are still extensively used although the first patents that appear when half the hydrogen atoms from were published more than one hundred years the hydroxide are extracted. oxidation and reduction ago. Different technologies have been develo- processes. With the imple- ped using a range of negative electrode mate- In order to carry out a complete study of the rials such as either Ni/H2 or Ni/MH, but the structural and microstructural evolution of the mentation of models taking positive electrode material remains unchanged, positive active material upon battery opera- ␤ into account microstructural i.e. -Ni(OH)2 in the discharged (reduced) state tion, pure phases were chemically prepared to ␤ features, it was possible to and -NiOOH in the charged (oxidised) state. mimic the electrochemical processes occurring upon battery charge/discharge. The samples

refine the structure of the ␤-Ni(OH)2 crystallises in a brucite type structure were studied using a combination of HRTEM oxidised phase, with intrinsic (space group P3m1) that can be described as (figure 1) and X-ray and neutron diffraction a hexagonal close packed structure of hydroxyl techniques. The latter were carried out at the ILL low crystallinity. Contrary to ions (AB oxygen packing) with Ni(II) occupying on the instrument D1A. what was believed, it is not octahedral interstices in one plane out of two. The unit cell parameters are a = 3.126 Å and The as-received ␤-Ni(OH) used in this study isostructural with reduced 2 c = 4.593 Å [1], although the complete structu- consisted of small monolithic hexagonal plate- ␤ ␤ -Ni(OH)2. This discovery ral characterisation of -NiOOH had not been let-shaped particles with an average diameter represents an important step achieved to date due to its poor crystallinity. of approximately 30 nm (figures 1a and 1b). However, there was general agreement that no ␤-NiOOH particles exhibit mosaic texture and towards a full understanding major modifications take place in the brucite consist of 5-10 nm domains with a large of the operation mechanism layered structure upon oxidation; in other words, concentration of microstrains, resulting in slightly that no substantial structural changes occur in the misoriented subdomains covering a few unit cells of the positive electrode in positive nickel electrode under working condi- (figure 1c). However, the most striking feature of all nickel based batteries at tions, with the exception of an irreversible micro- ␤-NiOOH is the doubling of the c axis compa- ␤ structural transformation that produces a mosaic red to -Ni(OH)2 that is consistent with previous the atomic level. ␤ texture during the first oxidation of -Ni(OH)2 [2]. reports describing a weak reflection observed at This process involves the formation of several d~9.3 Å in the corresponding XRD patterns [3] Authors M. Casas-Cabanas, J. Canales-Vázquez and M.R. Palacín (Materials Science Institute of Barcelona CSIC, Spain) J. Rodríguez-Carvajal (ILL) Chemistry and crystallography NEUTRONS FOR SCIENCE

Figure 2: X-ray and neutron powder diffraction patterns (small circles) showing the final Rietveld fit (solid line) with difference pattern below, together with the refined ␤-NiOOH unit cell in atomic and polyhedral representations corresponding to an oxygen ABCA stacking sequence. and though this was regarded as compatible of the main peaks, including the low-intensity demonstrate that severe but reversible structural with a larger unit cell, it was mostly assigned to peak at d = 9.3 Å, the most likely space group changes happen in nickel battery positive elec- ␤ impurities without further comment. In -Ni(OH)2 being C2/m. Finally, realistic models conside- trodes upon operation [5]. Critical to the success obtained by further reduction of ␤-NiOOH ring the anisotropic broadening of the diffraction of this task was the simultaneous consideration the d-spacing corresponding to the c-axis is peaks in ␤-NiOOH due to both the very small of structural and microstructural models in the approximately 4.6 Å, which indicates that platelet-shaped crystallites and the presence of Rietveld refinement. despite the mosaic texture being retained, the strong anisotropic microstrains were taken into structure reverts to the original layer stacking account. The best results were obtained treating sequence after proton insertion during reduction the former through the use of a quadratic form in (figures 1d and 1e). reciprocal space considering ellipsoidal crystalli- References te morphology and the latter with a limited deve- Although the complex microstructure of ␤-NiOOH lopment (seven terms) of spherical harmonics. [1] C. Greaves and M.A. Thomas, Acta Crystall. dramatically broadens the diffraction peaks, a The microstructural information extracted from the B-Stru. 42 (1986) 51 combined X-ray and neutron Rietveld refinement diffraction line profile is in very good agreement [2] A. Delahaye-Vidal, B. Beaudoin and was attempted using the FullProf program [4]. with HRTEM and the resulting average crystal M. Figlarz, React. Solid. 2 (1986) 223 With the assumption that the Ni-O bonds in structure is shown in figure 2 together with a the NiO6 layers do not break upon oxidation plot of the experimental and calculated diffrac- [3] H. Bode, K. Dehmelt and J. Witte, Z. Anorg. of ␤-Ni(OH)2 and that only a shearing of the tion patterns. The refined cell parameters are Chem. 366 (1969) 1 layers occurs, ABCA is the only candidate a = 4.883(5) Å, b = 2.920(8) Å, c = 9.24(1) [4] J. Rodríguez-Carvajal, Physica B 192 (1993) 55 stacking sequence compatible with the observed Å and ␤ = 88.8 (1). doubling of the unit cell. In addition, a rough [5] M. Casas-Cabanas, J. Canales-Váquez, indexing suggests that an ortho-hexagonal cell In conclusion, we have been able to determine J. Rodríguez-Carvajal and M.R. Palacín, derived from ␤-Ni(OH)2 reproduces the position the crystal structure of ␤-NiOOH and hence J. Am. Chem. Soc 129 (2007) 5840

028 Annual Report 2007 029 Scientific highlights Neutron Laue diffraction on the spin-crossover

crystal [Fe(ptz)6](BF4)2 showing continuous photo-induced transformation

The solid-state aspects of the photo-excita- We report here the first study using tion process in spin-crossover compounds neutron Laue diffraction to investige the struc- were recently studied by X-ray diffraction [2]. tural aspects of the photo-induced spin transi-

The existence of like-spin domains, i.e. domains tion in [Fe(ptz)6](BF4)2 (ptz = 1-n-propyltetrazole). of high-spin molecules or low-spin molecules This compound is the most prominent mem- was evidenced both at the thermal and photo- ber of this class of spin-crossover compounds. induced transitions, in pure spin-crossover solids, Upon slow cooling, the spin transition is and in Prussian Blue analogues, which exhibit normally accompanied by a crystallographic charge-transfer-induced spin transition. Indeed phase transition (R3 to P1) with hysteresis of the phase separation into like-spin domains was 7K (Tc =128K and Tc =135K), but this phase already suggested in previous experimental transition can be suppressed by quenching the works in the light-induced instability of spin- sample in liquid nitrogen [4]. The spin transition crossover compounds under light in the tempe- is then abrupt with crystal turning from colour- rature range where self-accelerated relaxation less in the HS phase to purple in the LS one. The structural aspects of efficiently competes against the photo-excitation The LIESST (LS HS) effect is generated by photo-induced phase transitions process [3]. Structural differences between the continuous laser sources in the 450-550 nm range. in spin-crossover compounds photo-induced and thermally induced high-spin At 2K, the lifetime of the photo-induced state is phases have been reported in some cases, several weeks and irradiation can be switched were investigated by neutron and are presently a ‘hot topic’ in the field of off when photo-excitation has been completed. Laue diffraction. molecular switchable solids. On increasing temperature, relaxation of the The structures of the ground state and of the metastable LIESST state of the Fe(II) spin transition compound

[Fe(ptz)6](BF4)2], in the quenched rhombohedric phase, were determined at 2K. The structural changes were observed to be continuous, despite the cooperative character of the spin-crossover system, and their kinetics were followed during the photo-excitation at 2K [1].

Figure 1: Kinetics of the photo-excitation of [Fe(ptz)6](BF4)2 at 473 nm, 2 K followed through the cell parameter ratio a/c. Data are tentatively fitted by a single exponential function. Insert: partial view of a superposition of two Laue patterns of [Fe(ptz)6](BF4)2 at 2K, before and after illumination (473 nm, 2 mW/cm2, 2 h), showing the shift of the Bragg spots upon photo-transformation.

Authors A. Goujon, B. Gillon and A. Cousson (LLB, France) G.J. McIntyre (ILL) F. Varret (CNRS-Université de Versailles, France) Chemistry and crystallography NEUTRONS FOR SCIENCE

Figure 2: Shift of the (0 –2 8) reflection of [Fe(ptz)6](BF4)2 upon photo-excitation at 473 nm, 2 K [1]. metastable HS state becomes sizeable. In the Phase separation during spin transitions is still a We concluded that the presence of cooperative presence of light, the spin equilibrium is gov- pending question since the earliest works which interactions was not a sufficient condition for erned by the competition between relaxation evidenced the coexistence of high-spin (HS) and the phase separation to occur, and pointed out and photo-excitation. Above 50 K relaxation low-spin (LS) peaks in X-ray diffraction patterns in that nucleation and growth of like-spin domains dominates photo-excitation, and the lifetime of the the temperature range of the spin transition. The certainly require a thermodynamic driving force and photo-excited HS state can drop down to zero, question of phase separation also applies to all (presumably) the thermal diffusion of the spin state. which totally hinders the photo-excitation effect. solids undergoing photo-induced phase transi- A further investigation of the compound in tions. Recently, several structural investigations of the vicinity of the light-induced instability is in A photocrystallographic experimental set-up the light-induced spin transition of single crystals progress. Emphasis is given to the profiles of the has been installed on VIVALDI [1]. have shown phase separation [2]. The evolution spots in order to obtain quantitative information

A [Fe(ptz)6](BF4)2 single crystal, with a hexagonal of the (0,-2, 8) Laue spot, as a function of the on the phase separation. platelet 2 x 2 x 0.1 mm3 [5], was mounted on total irradiation time is displayed on figure 2. the diffractometer. The sample was cooled down to 4.2K, within ~5 minutes, and the The observed continuous shift clearly rules expected rhombohedric LS phase was (indeed) out a mechanism of nucleation and growth observed. The sample was subjected to a low of like-spin domains during the phase transforma- intensity of 2 mW/cm2 coming from the laser tion. It also shows the basically homogeneous source (473 nm, 30 mW). character of the photo-excitation process, which References requires that the penetration depth of light greatly [1] A. Goujon et al., In order to follow the kinetics of the photoexcita- exceeds the crystal size at all stages of irradia- Phys. Rev B 73 (2006) 104413 tion process at 2K, a series of Laue patterns were tion, i.e. irrespective of the bleaching process recorded, after different irradiation times, with the which facilitates the complete photo-excitation. [2] Y. Morimoto et al., light switched off and a neutron exposure-time of The absence of like-spin domains in the pre- Phys. Rev B 73, 060408(R) (2006) 20 minutes. Saturation was reached after about sent cooperative spin-crossover system can be [3] A. Desaix et al., Eur. Phys. J. B 6 (1998) 183 2 hours of light irradiation. The shift of the diffrac- understood by considering the nature of the tion spots is shown in figure 1, and agrees with driving force for the nucleation and growth [4] G.J. McIntyre, M.-H. Lemée-Cailleau, the expected volume increase across the LS HS process. In the mean-field approach we deve- and C. Wilkinson, Physica B 385-386 transition. The kinetics of the photo-switching is in loped in previous works [3], demixtion is (2006) 1055 good agreement with the previous photo-magnetic driven by the bistability of the photo-statio- data, once the differences in the specific intensities nary states due to competition between photo- [5] Kindly provided by Prof. Jelena Jeftic, and wavelengths are accounted for. excitation and self-accelerated relaxation rates. ENSCR, Université de Rennes, France

030 Annual Report 2007 031 Scientific highlights Dynamic determination of twin-boundary motion in Ni—Mn—Ga/polymer composites

Ferromagnetic shape memory alloys (FSMAs) be that the twin boundaries in the FSMA filler are a relatively new class of active materials that particles could be moved repeatedly back and combine the large maximum amplitude of dis- forth in the composite by an external stress. placement obtainable from thermo-elastic shape Previous X-ray experiments did show a slight memory alloys (SMAs) and the higher bandwidth change in the peak intensity for an applied static of magneto-strictive materials. Like conventional strain [2]. However, the diffractometer D20 at SMAs in the tetragonal martensite phase the the ILL is uniquely suited to show the motion of the material can pseudo-plastically deform by the twin boundaries in real time and how that tracks motion of twin boundaries: additionally, FSMAs with the load applied to the composite. have a magnetic moment, strongly coupled to the unique axis of the martensite cell [1]. The samples used for the experiment were made by first mixing particles of Ni—Mn—Ga made by Like plastic deformation, the motion of twin spark erosion from a master alloy, and ranging boundaries during pseudo-plastic deformation in size from 25 to 75 ␮m in diameter with a The motion of twin bounda- can dissipate large amounts of mechanical commercial polyurethane. The composite was ries in the metallic filler of a energy. This makes them attractive as mecha- cured in a 1 T magnetic field parallel to its long Ni—Mn—Ga/ polymer nical dampers, but single crystals make a direction in order to align the magnetic particles. poor choice, because they are brittle, heavy composite was observed and expensive. However the strong magnetic For the measurement an Instron mechanical during a mechanical anisotropy of these alloys can be used to make testing machine was placed inside the sample composite materials that would have a strong cavity of the D20 diffractometer. The mechanical deformation cycle by crystallographic texture, retaining most of the testing machine was driven under strain control, measuring in situ the neutron ability to dissipate energy, but would be lighter and the strain output signal was used to syn- diffraction pattern of the and less expensive. The only requirement would chronize the neutron diffraction data acquisition. composite in stroboscopic mode. By looking at the change in area ratio of two peaks corresponding to the short and the long a axes of the martensite cell, the motion of the twin boundaries can be compared with the macroscopic stress and strain in the sample.

Figure 1: Schematic of the diffraction experiment set-up.

Authors J. Feuchtwanger, P. Lázpita, N. Vidal, J.M. Barandiaran and J. Gutiérrez (Universidad del Pais Vasco, Bilbao, Spain) T. Hansen and M. Peel (ILL) C. Mondelli (CNR-INFM and ILL) Materials NEUTRONS FOR SCIENCE

Figure 2: Left: diffraction peaks’ intensity. Right top: Area ratio of the (112) to (020) peak. Right bottom: Stress and strain on the sample.

The rising edge of the 0.5 Hz sinusoidal drive The variation in the area ratio of the (112) to 1) The terms ’austenite‘ and ’martensite‘ are mostly used for strain was used as a trigger for the diffractome- the (020) peak indicates the existence of mobile historical reasons since the phase transformation observed ter, which was operated in stroboscopic mode, twin boundaries in the composite, because in shape memory alloys are analogous to those observed in steels. Both terms are not strictly correct and may be so that 100 slices of 20 ms each were taken these two peaks are the result of the splitting of replaced by ’cubic‘ or ’tetragonal‘, respectively. over each cycle of mechanical deformation. the (220) higher temperature, cubic ’austenite‘ The austenite phase is named after Sir William Chandler A schematic of the experimental setup is shown parent phase peak1. The change in their relative Roberts-Austen and the martensite phase in figure 1. The mechanical load was applied areas indicates that the number of short axes in after Adolf Martens. along the long direction of the sample, while the metallic filler particles parallel to the neutron the neutron beam was directed normal to the beam varies during the stress cycle, something applied stress. that can be explained by only twin motion since it would be very unlikely that spherical The left panel of figure 2 shows the diffraction particles would consistently rotate as a function peak intensity along the deformation cycle. of the applied load over 2000 cycles [3]. References The area ratio of the (112) to the (020) peak The departure from a sine wave also indicates a [1] S.J. Murray, M.A. Marioni, A.M. Kukla, was calculated by fitting the peaks to Lorentzians non-linear modulus of the particles, indicative of J. Robinson, R.C. O’Handley with a linear background subtracted for each twin boundary motion. and S.M. Allen, J. Appl. Phys. slice. The curves shown in the right panel of 87 (2000) 5774–5776 figure 2 are the result of adding up the accounts Such materials use the internal friction of the of all corresponding slices from the approximately particles when they deform pseudo-plastically to [2] J. Feuchtwanger, PhD thesis, Massachusetts 2000 mechanical deformation cycles. The ratio dissipate the mechanical energy applied to the Institute of Technology, February 2006 of the two peaks varies over the deformation composite. Even though they are not designed cycle in a sinusoidal-like fashion that follows the to replace conventional shape memory alloys, [3] J. Feuchtwanger, P. Lazpita, N. Vidal, stress and the strain on the sample, also shown in due to their fragility, they can be used as J.M. Barandiaran, J. Gutierrez, T. Hansen, figure 2. While the strain on the sample is forced damping materials where weight is critical M. Peel, C. Mondelli, R.C. O'Handley to follow a 0.5 Hz sine wave the resulting stress and higher losses than those obtainable with and S.M. Allen, Journal of Physics: deviates quite strongly from a sine wave. polymers are needed. Condensed Matter, 20 (2008) 104247

032 Annual Report 2007 033 Scientific highlights Evolution of weld residual stresses with in situ fatigue loading and crack growth

The constraints of cost and increased service life that the applied and the residual stresses are of aerospace structures have changed the way additive, and that residual stresses act in the new materials are introduced in the design cycle same way as externally applied stresses. of new products. It has moved from a purely performance driven approach to a customer dri- Detailed knowledge of the evolution of residual ven approach [1]. The objectives are to improve stresses with fatigue crack growth therefore has performance, to extend the life and to reduce to be determined in order to be able to assess the environmental impact. the validity of these assumptions. Several re- searchers have attempted to measure the residual The use of large integral structural sections stress relaxation that occurs with crack growth in the design of aerospace components can [3, 4]. However, in these works the ‘crack’ was significantly reduce the weight of the final extended by machining a notch in the specimen. assembly. However, an inherent inconvenience with welded integral structures is the residual a The strain diffractometer stresses caused by the intense local heating. SALSA has been used to These stresses can significantly influence the measure the evolution of the crack initiation and growth rate in engineering components. Civil fixed wing jet aircraft are cer- residual stresses in a welded tified under damage tolerance regulations and airframe aluminium alloy hence the fatigue crack growth rate determines the inspection intervals [2]. Large safety factors with fatigue loading and are hence imposed if the effect of these residual consequent crack growth. stresses on the fatigue behavior are not fully Fatigue crack growth (FCG) understood and documented. This reduces the competitiveness of integral structures. was performed in situ on SALSA and strain measu- Linear elastic fracture mechanics is the most frequently employed approach to account for rements were carried out the effect of an existing residual stress field on along the crack path. fatigue crack growth behaviour. It is assumed The unique data acquired gives an enhanced unders- b tanding of the evolution of residual stresses with FCG, their interaction with the structure’s fatigue behaviour, and their overall effect on its structural integrity.

Authors C.D.M. Liljedahl, O. Zanellato and M.E. Fitzpatrick (Department of Materials Engineering, The Open University, Walton Hall, UK) Figure 1: Experimental set-up at SALSA for measurement of the stress in a welded plate under fatigue L. Edwards crack growth, measuring a) in the transverse direction and b) in the longitudinal direction. (Department of Materials Engineering, The Open University, Walton Hall, UK and Australian Nuclear Science and Technology Organisation, Australia) D.J. Hughes (ILL) Materials NEUTRONS FOR SCIENCE

Under these circumstances elastic redistribution Neutron diffraction has been used for measu- Metal inert gas (MIG) welding was used to of the stress is certain since the slot produced rement of residual stresses in various types of manufacture 2024 aluminium alloy middle does not have the plasticity associated with a materials and industrial components. The method tension specimens. The measurements were fatigue crack. It has been suggested that one has been extensively applied to measure residual carried out on the SALSA diffractometer. of the reasons for the difficulty in predicting the stresses in welds as the stresses are usually The evolution of the residual stresses with fatigue fatigue life in the presence of a strong residual high, the gauge volume typically used is small crack growth was hence measured by fatigue stress field is the interaction between the fati- compared with the weld and the penetra- testing the specimen in situ on the diffracto- gue induced plastic strains and original misfit tion depth is large. The neutron technique is meter. This was achieved by fixing a 50 kN strains that gave rise to the residual stress field non-destructive and so is ideal for the monitoring Instron hydraulic stress rig on the SALSA sample in the component. of residual stress fields in fatigued samples. table (figure 1).

The measured residual stresses were seen to increase with crack length and then a decrease at long crack length (figure 2). A finite element (FE) simulation of the elastic re-distribution of the initial residual stresses field showed the same characteristics (figure 3) and a good correlation was found between the experimental results and the FE prediction.

This work hence indicates that the evolution of the residual stresses at this level of resolution is indeed governed by elastic re-distribution. It shows that linear elastic fracture mechanics can be used successfully in the assessment of the fatigue behaviour if the initial residual stress field in the component is known. It is likely that previous inaccuracies in life assessment have been due to incomplete knowledge of the initial residual stress profile. It has further been shown that the ILL engineering instrument SALSA can be Figure 2: Measured evolution of the residual stresses with fatigue crack growth. used as an excellent tool in the assessment of the understanding of residual stress interactions and models for structural integrity predictions.

References [1] J.C. Willams and E.A. Starke, Acta. Mater 51 (2003) 5775

[2] U. Goranson, Damage tolerance: Facts and Fiction, International Conference on Damage Tolerance (September 2007), Delft, Netherlands

[3] R. Galatolo and R. Lanciotti, Int. J. Fatigue 40 (1997) 43

[4] Y. Lee, C. Chung and Y. Park, Figure 3: Elastic finite element simulation of the evolution of the residual stresses with crack extension. Int. J. Fatigue 20 (1998) 565

034 Annual Report 2007 035 Scientific highlights Silkworm silk under tensile strain investigated by synchrotron X-ray diffraction and neutron spectroscopy

Considerable interest has existed for a long time in mimicking biological high-performance polymers for their extraordinary mechanical pro- perties. Silk fibres, including those with the most outstanding mechanical properties such as spider dragline, consist of a protein composite structure made out of crystalline and amorphous regions. Spider and silkworm silk fibres are morphologi- cally very similar, and the superior mechanical properties of spider dragline are assigned to a ‘higher quality’ spinning process [1].

We have carried out complementary experi- ments to address the question how the mechani- In order to test models of the cal properties of dry silkworm silk are governed mechanical properties of silk by the amorphous regions and whether they fibres, we have exposed can be explained by a model related to entropy elasticity that is well-established for rubber [2]. silkworm silk fibre bundles in situ to tensile forces sufficient to reach and exceed the yield point of plastic deformation whilst recording X-ray micro- beam diffraction patterns and neutron time-of-flight spectra, respectively. The X-ray studies confirm the assumption that most of the deformation upon extension of the fibres has to happen in the amorphous regions of the silk. The neutron results indicate that the externally applied force is not reflected by any noticeable effect in the molecular vibrations or Figure 1: Stress (tensile force per cross section area) ␴ of the Bombyx mori silk fibre bundles measured in translational/reorientational situ, using two samples v1 and v2, during the neutron scattering experiments at IN6 plotted versus the strain (relative elongation) ␧. For comparison, the stress-strain curve of the X-ray diffraction experiment diffusion. This observation of (XRD sample) on 3 double strand bundles is displayed as well. The sample v2 was deuterated, unaffected molecular dynamics subsequently protonated (‘reprotonated’), and again deuterated (‘redeuterated’) in the course of the experiment. The data displayed in figure 2 were recorded at the positions marked D0,D1 on is in agreement with a model of the deuterated sample and H0,H1 on the reprotonated sample. entropy elasticity.

Authors T. Seydel and M. Koza (ILL) K. Kölln, I. Krasnov, I. Diddens, N. Hauptmann, G. Helms, M. Ogurreck, S.-G. Kang and M. Müller (IEAP, University of Kiel, Germany) Materials NEUTRONS FOR SCIENCE

sample in situ during the acquisition of the neu- tron spectra, with the direction of the force being vertical, i.e. perpendicular to the scattering plane of IN6. The corresponding stress-strain history recorded on our samples is displayed in figure 1. We have recorded spectra on both protonated and deuterated samples at nearly no tensile force (H0, D0) as well as at a tensile force near or beyond the yield point of plastic deformation (H1, D1). These spectra are displayed in figure 2 after a normalisation to the incident beam flux and illuminated sample volume, taking into account the change of this volume due to the different fibre extension upon the externally applied stress. The intensities recor- ded in all detectors within the equatorial plane have been summed up. The essential observation is that only the deuteration alters the spectra, whilst there is no difference between the spectra with or without applied force (figure 2).

Figure 2: Time-of-flight spectra of Bombyx mori silk recorded on IN6 (␭=5.1Å) plotted versus the time-of- From our experiments we conclude that the flight channel number (corresponding energy transfer as top axis). Right inset: elastic peak maxima using amorphous regions of silk fibres are of major the same axis units as in the main figure. Left inset: difference spectra from the protonated and deuterated importance for the mechanical properties. sample using the same time-of-flight and energy axis as in the main part of the figure; ⌬-symbols: difference In particular, the X-ray diffraction results [3] show between the protonated sample at 1600 N and the deuterated sample at 950 N (H1-D1); ٌ-symbols: that they account for most of the extensibility of difference between the reprotonated sample at 200 N and the deuterated sample at 0 N (H0-D0). silk fibres. By selective deuteration of the water- accessible regions of silk, which we could This central question translates into the experi- samples in heavy water and a subsequent drying identify with the amorphous parts, their response mentally accessible question whether or not an process. The neutron spectroscopy experiment to tensile stress was measured with neutron spec- externally induced strain has a measurable effect has been complemented by in situ synchrotron troscopy. According to our results the molecular on chemical bonds in the amorphous regions. X-ray diffraction measurements on silk fibre vibrational or reorientational response in the silk The absence of such an effect would be an bundles upon tensile strain. The X-ray experiment fibres is independent of the externally applied argument for the model of entropy elasticity even provides information on the structural changes in stress, in agreement with the phenomenon of in dry silk. An adequate method to address this the silk fibre upon the externally applied strain. rubber elasticity. question by probing the predominant hydrogen In particular, the morphological changes in the bonds in silk fibres is provided by neutron crystalline regions can thus be quantified with a time-of-flight spectroscopy. This method gives high accuracy, and indirect conclusions on the information on vibrational modes in the meV disordered regions can be drawn. References energy transfer range. In addition, a diffraction [1] Z. Shao and F. Vollrath, pattern is recorded in situ and reveals any In the neutron spectroscopy part of our study Nature 418 (2002) 741 structural changes as a function of tensile strain. [3], we have used two Bombyx mori silkworm In the particular case of silks, predominantly only silk samples, namely v1 and v2, with masses of [2] J.M. Gosline, M.W. Denny the amorphous regions are accessible to guest the order of 300mg each, which we have spun and M.E. DeMont, Nature 309 (1984) 551 molecules such as water. A selective residual on steel hooks attached to a computer-controlled deuteration of these regions has thus been tensile machine. This machine enabled a tensile [3] T. Seydel et al., obtained in our experiment by immersing the force of up to 2500 N to be applied to the Macromolecules 40 (2007) 1035

036 Annual Report 2007 037 Scientific highlights Order causes quasi-forbidden Bragg peaks in soft materials

Scattering techniques are one of the most in layer stacking, phase coexistence, twinning, powerful experimental tools in soft condensed unit cell distortions, specific multi-grain arran- matter. It was noted [1] early that soft materials gements or multiple diffraction. Field-induced that had been ordered and aligned in external structural defects would seriously limit the use of fields exhibited Bragg peaks which could not be external fields to generate ordered soft materials indexed assuming a single homogeneous crystal for applications where homogeneous order and structure. Their origin was attributed to changes orientation are critical such as in the preparation in the crystal structure induced by the external of photonic crystals or nanostructured magnetic field. Such structural defects comprise changes or semiconducting materials.

Highly ordered soft materials exhibit Bragg peaks that are difficult to index assuming homogeneous crystal structures. Their origin had been attributed to changes in the crystal structure induced by the ordering process. We demonstrate that these Bragg peaks are an inherent property of homogeneous ordered soft materials rela- ted to the finite coherence of their crystalline lattice. This consideration allows a detailed and quantitative analysis of the diffraction patterns of seemingly unrelated materials such as lyotropic liquid crystalline phases, mesoporous materials, colloidal disper- sions, block copolymers, electro-rheological fluids, and photonic crystals.

Authors Figure 1: Evolution of Debye-Scherrer rings (a), into Bragg peaks (d) upon increasing the orientational and  translational order of an fcc-lattice with unit cell dimension of a = 42.5 nm (a: lt = 0.1nm b: lt = 30 nm C. Schellbach, A. Timmann,   A. Frömsdorf and S. Förster c: lt = 80 nm d: lt = 150 nm). At intermediate states of order (b, c) the diffraction patterns show a large (University of Hamburg, Germany) number of allowed and quasi-forbidden Bragg peaks. (e) shows a small-angle neutron scattering P. Lindner pattern typical for the intermediate state measured at D11 together with a theoretical calculation (f). (ILL) Soft matter NEUTRONS FOR SCIENCE

a b

Figure 2: (a) Ewald plane construction to illustrate the origin of quasi-forbidden Bragg peaks. The incoming beam direction n is parallel to the b*-axis of the reciprocal unit cell. All reciprocal lattice points (green) located on the (a*,c*)-plane (Ewald plane) fulfill the Bragg condition and lead to allowed Bragg peaks. All other reciprocal lattice points (red) do not fulfill the Bragg condition, but can lead to quasi-forbidden Bragg peaks if their peak width is of the order of the distance d to the Ewald plane. (b) Schematic model of a mosaic-like assembly of tilted crystalline domains with phase-destroying defects at their boundaries. The finite dimension and angular tilt of the domains leads to a finite coherence resulting in broadening of the Bragg peaks.

We demonstrate that such unexpected Bragg rings would disappear and only allowed Bragg sphere, which for small-angle diffraction can be peaks are characteristic for ordered homoge- peaks would remain. The calculations show, well approximated by a plane such as shown neous, macroscopically oriented soft materials. however, that there exists a broad intermediate in figure 2. All reciprocal lattice points that are Their origin is related to the softness of the state, where all Debye-Scherrer rings – even located on this plane fulfill the Bragg condition interaction potential, which on one hand allows those that correspond to forbidden (hkl)-lattice and give rise to allowed Bragg peaks. All other spontaneous ordering by tolerating imperfections planes – develop Bragg peaks (figure 1a-c). reciprocal lattice points located at distances d of the constituent structures, but on the other Eventually, at higher orientations the Bragg away from the plane do not fulfill the Bragg hand also tolerates imperfections that limit the peaks that belong to forbidden (hkl)-lattice planes condition. If, however, the peak width ␦ of the coherence of the crystalline lattice. This is shown lose intensity and disappear (figure 1d). peaks related to these lattice points are of the by a combination of scattering experiments order of the distance d, then these reciprocal lat- (neutron and synchrotron X-ray diffraction), direct At the ILL the lattice structure of soft materials has tice points will (partly) fulfill the Bragg-condition imaging (scanning electron microscopy), and been investigated by shear alignment experiments, leading to quasi-forbidden Bragg peaks. model calculations. It explains the presence of using the specialised Bohlin CVO rheometer with With increasing order and decreasing peak width, unexpected Bragg peaks in seemingly unrela- the Searle type shear cell at the small-angle neu- these Bragg peaks will decrease in intensity and ted materials such as lyotropic liquid crystalline tron scattering (SANS) instrument D11. As a pro- will eventually disappear, as seen in figure 1. phases, mesoporous materials, colloidal disper- totype soft material a lyotropic liquid-crystalline sions, block copolymers, electrorheological fluids, fcc phase of block co-polymer micelles (PI-PEO The consideration of lattice coherence and peak and photonic crystals since these materials are at a concentration of 17 %wt in D2O) was used. width allowed us for the first time to quantitatively either soft or have been prepared from soft Before shear orientation the sample was isotro- interpret diffraction patterns from shear ordered material precursors [2]. pic, showing a scattering pattern with a series of soft matter. Debye-Scherrer rings (similar to the ones showed The effect of finite lattice coherence is related to in figure 1a). Above a shear rate of 100 s-1, the fundamental question of how Debye-Scherrer the sample shear-oriented and developed a rings transform into Bragg peaks if an originally diffraction pattern typical for the intermediate References isotropic multi-domain structure is oriented in a state (see figure 1e) which agrees very well with particular direction. Intuitively, one would expect theoretical calculations (figure 1f). [1] B.J. Ackerson, J.B. Hayter, N.A. Clark Debye-Scherrer rings that correspond to (hkl)-lat- and L. Cotter, J.Chem.Phys. 84 (1986) 2344 tice planes which are forbidden in this direction The origin of the quasi-forbidden Bragg peaks to gradually disappear, whereas Debye-Scherrer can be explained by using the Ewald sphere [2] S. Förster, A.Timmann, C. Schellbach, rings that correspond to (hkl)-lattice planes that construction. For a particular Bragg peak the A. Frömsdorf, A. Kornowski, H. Weller, are allowed are expected to gradually develop observed peak intensity depends on the peak S.V. Roth and P. Lindner, Bragg peaks. Eventually, all Debye-Scherrer position and the peak width relative to the Ewald Nature Materials 6 (2007) 888

038 Annual Report 2007 039 Scientific highlights Photosensitive gelatin

Gelatin is a commodity chemical owing to Here it is shown that SGCs can be made low-cost, gel-forming, film-forming and surface- light-sensitive by introducing a photodestruc- active properties. Amongst other applications in tible surfactant, and then incident UV light food and formulations, gelatin is an important can be used to control viscosity and aggre- component of photographic emulsions. In such gation. Breakdown of the photo-degradable complex systems surfactants are also added, surfactant sodium 4-hexylphenylazosulfonate and these interact with gelatin forming surfac- (C6PAS) via UV has been shown to affect tant-gelatin complexes (SGCs), which influence colloid and interface properties [3], since surface tension and rheology during coating and two non-surface active photoproducts are wetting processes. As such SGCs have received formed. considerable attention because of their ability to impart significant changes to interfacial, rheolo- After UV irradiation the physical appea- gical and physiochemical properties [1,2]. rance of the C6PAS-containing SGCs chan- ged: samples turned from yellow to brown Employing photodestructible Surfactant-gelatin complexes are stabilized by owing to the photochemistry of C6PAS, and surfactants in gelatin-based strong electrostatic interactions between anionic there was an obvious reduction in viscosity surfactant headgroups and cationic residues on (figure 1) [4]. aqueous gels presents novel the gelatin strands. Physical cross-linking of gela- possibilities for controlling tin strands by micelles has been used to explain Viscometry and small-angle neutron scattering colloidal and aggregation significant increases in viscosity over pure gelatin (SANS) on D22 (figure 2, table 1) analyses solutions [1,2]. The system composition, as well have been employed to study changes in properties. Light-triggered as temperature, strongly influences the rheologi- viscosity and aggregation properties of the breakdown of the cal and aggregation behaviour. photosensitive SGCs [4]. gelatin-bound photosurfactant aggregates causes dramatic changes in viscosity and aggregation.

Figure 1: Physical appearance of 10 wt% gelatin plus 0.03M C6PAS samples at 41oC before (lower sample) and after irradiation (top).

Authors A. Vesperinas and J. Eastoe (University of Bristol, UK) I. Grillo (ILL) Soft matter NEUTRONS FOR SCIENCE

Non-irradiated C6PAS Conc R (Å) R (Å) Micelle 1 2 charge 0.02 17 82 30 0.04 16 62 17 0.06 15 54 16

UV irradiated C6PAS Conc t (Å)

0.02 110 0.04 180 0.06 290

Table 1: Fitted parameters for SANS from 5 wt%

gelatin C6PAS SGCs. R1 and R2 are ellipsoid radii and t is the sheet thickness.

A novel approach to control rheological and aggregation properties of aqueous gelatin-con- taining systems has been presented. The use of UV as a rheo-structural trigger means the transi- Figure 2: SANS data from D22 and model fitting analyses for 5% gelatin (K) and a series of C6PAS-SGCs tions can be induced externally, without need in D2O. Before irradiation filled, and after irradiation empty markers. for gross changes in thermodynamic or inter- nal composition variables. Photodegradation of C6PAS in gelatin presents a novel approach to As shown in figure 2, in the presence of C6PAS micelle binding to gelatin. However, in the most controlling aqueous gel properties with possi- the initial scattering at low Q seen for gelatin concentrated sample there are no obvious contri- ble applications requiring rheological switches. alone (K) disappeared, which suggests that butions of gelatin to the overall scattering. This is Further details can be found in reference [4]. gelatin has undergone a dramatic change in consistent with a saturation of the gelatin network configuration on complexation with the photosur- and as consequence more C6PAS is present as factant. Prior to irradiation the scattering profile background equilibrium micelles in the water. References changes progressively with increasing surfactant [1] J. Greener, B.A. Contestable and M.D. Bale, concentration, and these pre-UV data could be After irradiation the aggregation increases and Macromolecules 20 (1987) 2490 fitted as charged ellipsoidal micelles [4]. the changes are consistent with a transition from ellipsoidal charged micelles to extended [2] T. Cosgrove, S.J. White and A. Zarbakhsh, There are two distinct micellar environments in sheet-like aggregates. For the post-irradiated Langmuir 11 (1995) 744 SGCs: micelles bound on the gelatin strands C6PAS-SGCs strong logarithmic scattering is [3] J. Eastoe and A. Vesperinas, Soft Matter and free aggregates in the background solvent observed, which may be accounted for by a 1 (2005) 338 [1,2]. Hence, the ratio of free to bound micelles model for monodisperse, randomly-oriented depends on the surfactant concentration. The lamellar stacks. As shown in table1 there is [4] A.Vesperinas, J. Eastoe, P. Wyatt, I. Grillo apparent increase in micelle size with decreasing apparently a growth in stack thickness with and R.K. Heenan, ChemComm. surfactant concentration is due to surfactant concentration. (2006) 4407

040 Annual Report 2007 041 Scientific highlights Supercritical carbon dioxide - microemulsions as precursors for nano-foams: study of microstructure

We studied the microstructure of supercriti- cal carbon dioxide (scCO2) microemulsions, i.e. thermo- dynamically stable, nano- structured, but macroscopically homoge- neous mixtures of water, sur-

factant and scCO2.

These scCO2-microemulsions can be used as starting material for the production of polymer foams with nanometre-sized pores, Figure 1: Picture of an inorganic nano-foam: an aerogel (source: NASA). which are expected to be a b good thermal insulators because the convection of the gas that fills the pores is suppressed (Knudsen effect). Until now such nano-foams can only be produced by an elaborate sol-gel process yielding nano-structured, but expensive aerogels.

Figure 2: (a) The high-pressure SANS sample holder (volume: 10 cm3, temperature range: 0 - 80°C, Authors pressure range: 1 - 300 bar). (b) The cell is dismounted from the neutron beam of D11 for preparing a new sample. The pivot-mounted holder for the high-pressure cell is shown in the foreground. L. Kramer, T. Sottmann and R. Strey (University of Cologne, Germany) P. Lindner and R. Schweins (ILL) Soft matter NEUTRONS FOR SCIENCE

a b

Figure 3: (a) Scattering curve of a water-rich microemulsion of the type D2O/NaCl - CO2 - Lutensol XL60/Zonyl FSN-100 at the CO2efb. The shape of the curve points to the existence of spherical droplets. P(Q) and S(Q) are the form and structure factors fitted to the scattering curve. (b) Scattering curve of a microemulsion of the type D2O/NaCl - scCO2 - Zonyl FSN-100/Zonyl FSH containing equal volumes of D2O and scCO2.

To improve this situation, i.e. to produce low-cost, This stainless-steel cell is equipped with two large wt.%), the hydrophilic components D2O/NaCl nano-structured polymer foams, Strey and cowor- sapphire windows (diameter 16 mm, thickness (36 wt.%) and the surfactants Zonyl FSH, kers have proposed the ‘Principle Of Supercritical 12 mm), for observing the phase behaviour of Zonyl FSN-100 (26 wt.%) at p = 220 bar and Microemulsion Expansion (POSME)’ [1]. the samples. Pressures of up to 300 bar can be T = 35 °C. The scattering curve exhibits the typi- The starting point of this approach is the formu- applied, while the temperature can be varied cal features observed in spectra of bicontinuous lation of microemulsions that contain nano-sized within the range 0 to 80 °C. structured samples. Analysing the peak of the spherical micelles swollen by a supercritical fluid Several SANS experiments on water-in-scCO2 scattering curve revealed the average ‘diameter’ in a water/monomer mixture (number density up microemulsions have been performed by Eastoe of scCO2 domains to be dTS/2 = 176 Å [4]. 19 -3 to 10 cm ). For the formation of the foam, the and co-workers [2]. However, this newly deve- The mass fraction ␥i = 0.07 of surfactant mole- polymerisation of the monomers will be initiated, loped high-pressure SANS sample holder allows cules in the internal interface was determined by and the mixture will be expanded. Having for the first time the proof of bicontinuous structured analysing the large-Q part of the scattering curve chosen supercritical conditions, the density of scCO2-microemulsions. Furthermore, we could [5]. This means that 2/3 of the applied surfac- the expanding supercritical fluid decreases conti- record the spectra of scCO2-droplets-in-water tant is dissolved in scCO2 in monomeric form nuously from a liquid-like to gas-like density. microemulsions. and is thus not available for forming the internal

Consequently the nucleation of bubbles and Figure (3a) shows the film contrast scattering curve interface between water and scCO2. a rupture of the nano-porous structure of the of a sample containing nearly-scCO2 (14 wt.%), curing polymer are avoided, conserving the the hydrophilic components H2O,D2O,NaCl microstructure of the microemulsion during the (71 wt.%) and the surfactants Lutensol XL60, References formation of the foam. Carbon dioxide was used Zonyl FSN-100 (15 wt.%) at p = 220 bar and [1] R. Strey, T. Sottmann and M. Schwan, as supercritical fluid because it is nontoxic, T = 29.5 °C. The scattering curve exhibits the Patent No. WO2004058386 (2002) non flammable, cheap and has convenient typical features observed in spectra of polydis- values of the critical temperature and pressure, perse spherical shells. Consequently, the scatte- [2] J. Eastoe, A. Dupont and D. C. Steytler,

Tc = 31.6° C, pc = 71 bar. ring curve was analysed using the form factor Curr. Opin. Coll. Int. Sci. 8 (2003) 267 of polydisperse spherical shells P(Q) and the [3] J. K. Percus and G. J. Yevick, Phys. Rev. The aim of the SANS experiments was to prove Percus-Yevick structure factor of hard spheres S(Q) 110 (1957) 1 the existence of the nanometre-scaled structure [3]. The analysis points to the existence of slightly [4] M. Teubner and R. Strey, J. Chem. Phys. of the scCO -microemulsion. To perform these polydisperse scCO2-nanodroplets (polydispersity 2 87 (1987) 3195 experiments we developed a new high pressure index pr = 0.24) with a radius of r = 93 Å. cell with variable cell volume with the instrument [5] G. Porod, in Small-Angle X-ray Scattering, team of D11, to ensure that the cell is compatible Figure (3b) shows the bulk contrast scattering O. Glatter and O. Kratky Eds., Academic with the geometry of D11 and D22 (figure 2). curve of a sample containing scCO2 (38 Press (1982) 18

042 Annual Report 2007 043 Scientific highlights How ice melts under pressure

We all know that the melting curve of ice is odd: under pressure it decreases, reaching -25 °C at 2 kbar. The time-of- flight instrument IN6. New measurements on the time-of-flight instrument IN6 shed light on the microscopic origin of this anomaly – and its relation to what hap- pens at very low temperature under pressure, i.e. the transition to an amorphous state under pressure.

Figure 1: Phonon density of states (PDOS) measured at IN6 (circles) at low and high pressure (0 and 1 GPa), respectively. The lower curves are predictions from a lattice dynamical model derived from phonon dispersion measurements under pressure to 0.5 GPa. Note the pressure-induced shift to lower energies for phonons below 12 meV.

Authors S. Klotz and G. Hamel (IMPMC, CNRS-UMR 7590, Université P.& M. Curie, Paris, France) T. Strässle (LNS, ETH Zurich and PSI Villigen, Switzerland) M.M. Koza and H. Schober (ILL) Liquids and glasses NEUTRONS FOR SCIENCE

One of the curious properties of ice is that it The data also reveal another interesting detail: It turns out that in ice at temperatures floats on its liquid, or, expressed in another if the temperature is sufficiently low, melting below ~ 100 K, the crystal structure does way, that its melting line decreases under pres- by an increase of thermal motion (thermal mel- no longer disintegrate because the pressure- sure. Indeed, at 2 kbar, ice melts at -25° C. ting) is governed by a different mechanism of induced thermal motion becomes too large, Since melting occurs when the thermal motion breakdown of the crystal structure. In fact, the but because Born’s stability criteria are no of the molecules exceeds a certain fraction red-shift of the PDOS is caused by the softening longer fulfilled. Moreover, an entire trans- of the interatomic distance (the so-called of various transverse acoustic phonons, and verse acoustic phonon branch is found to ‘Lindemann criterion’ [1]), a negative mel- hence some elastic constants. To maintain a become uniformly soft, leading to a frustrated ting line means that the thermal motion in crystal stable, certain elastic constants or a com- lattice instability and so-called ‘mechanical ice increases under pressure. This is highly bination of them have to fulfil specific conditions, melting’. anomalous; a normal solid becomes ‘stiffer’ the famous Born stability criteria [3]. under pressure, i.e. the thermal displacements There seems therefore to be a crossover decrease. Since the thermal displacements are between thermal (‘normal’) melting at high dominated by the contribution from acoustic temperatures and mechanical melting at phonons, it was predicted that the increase in low temperatures in ice under pressure. The thermal motion should show up in a red-shift disordered solids obtained in each case are of the entire phonon density of states (PDOS) likely to be different, since they arise through below ~ 12 meV. different mechanisms. Amorphous ice obtai- ned by compression at low temperatures Recent measurements on IN6 at 80 K using the (77 K) is therefore expected to be inhe- newly available Paris-Edinburgh pressure cell rently defective. Strong relaxation effects confirm this prediction and provide a vibrational are indeed observed and well documented, spectrum which is close to predictions obtained when as-prepared amorphous ice is warmed by a Born-von Kármán model (figure 1) [2]. Such under pressure to above the crossover tem- experiments were up to now not feasible since peratures. they require high pressure equipment which The IN6 study therefore provides a compre- allows the compression of ice in situ at low tempe- hensive understanding of these phenomena. rature, and to high pressure to at least 1.5 GPa (15 kbar, figure 2).

These data are a direct signature of the increase of the thermal parameters in ice with pres- References sure, and application of the Lindemann criterion indeed gives a negative melting line which is [1] F.A. Lindemann, Phys. Z. 14 (1910) 609 close to the measured one [1]. For pressures [2] Th. Strässle et al., Phys. Rev. Lett. beyond ~ 1.2 GPa, ice transforms into high-den- 99 (2007) 175501 sity amorphous ice (HDA), and the data show Figure 2: Picture of the ILL Paris-Edinburgh press that the phonon density of states returns to normal attached to its dedicated CCR. The systems allow [3] M. Born and K. Huang, Dynamical Theory behaviour, i.e. the low-energy tail is shifted to measurements up to 10 GPa in the temperature of Crystal Lattices higher energy under pressure. range 3.5-300 K. (Clarendon, Oxford, 1954)

044 Annual Report 2007 045 Scientific highlights Hydration of divalent mercury in aqueous solution

Mercury is one of the most hazardous pollutants: exposure to mercury- containing toxic compounds leads to severe poisoning. Mercury is a cumulative heavy metal poison which can occur as elemental mercury, inorganic salts and complexes

2+ 2+ (Hg , HgCl2, Hg(OH)2) Figure 1: Schematic of water coordination of Hg , showing 6-fold hydration. or as organomercury com- The effect of exposure to elemental mercury or Mercury exposure can also occur by ingestion pounds (like mono- and some of its compounds depends on their absorp- of contaminated food. The consumption of fish di-methyl mercury). tion and metabolism [1]. However, with sufficient is by far the most significant source of ingestion- Neutron diffraction with exposure all mercury-based toxins damage the related mercury exposure in humans, due to central nervous system and other organs or sys- the magnification of methyl mercury in the food isotopic substitution (on the tems such as the liver or the gastrointestinal tract. chain. Plants and livestock may also contain diffractometer D4) allows us mercury due to uptake from soil, water and The majority of mercury pollution comes from atmosphere, and due to ingestion of other to study the coordination of industrial emission, which has steadily increased mercury-containing organisms. Hg2+ by water and to since the 19th century, especially from the understand its behaviour in burning of fossil fuels – particularly high-sulphur Mercury and many of its chemical compounds, coal. Other industrial sources include mercury especially organomercury compounds, can also natural systems. mining and smelting, chloralkali process plants, be readily absorbed through direct contact and organic mercurial pesticides. Improper dis- with bare skin, or in some cases (such as posal of mercury-based waste can also lead to di-methyl mercury) insufficiently protected skin. mercury exposure, e.g., after an elemental mer- Mercury and its compounds are commonly cury spill in military sites or following improper used in chemical laboratories, hospitals, dental disposal of fluorescent light bulbs. Other sources clinics, and facilities involved in the produc- of mercury vapour include crematoriums, waste tion of items such as fluorescent light bulbs, incinerators, and volcanoes. batteries, and explosives. Authors G.J. Cuello (ILL) O. Sobolev and L. Charlet (LGIT, University of Grenoble and CNRS, France) G. Román-Ross (University of Girona, Spain) N.T. Skipper (University College London, UK) Liquids and glasses NEUTRONS FOR SCIENCE

in the first hydration shell of the Hg2+ cation. The centres of the first two peaks of the ⌬G(r) correspond to the distances Hg – O and Hg – D. The Hg – O distance observed in the neutron diffraction experiment is larger by about 0.1 Å than that obtained by X-ray diffraction [3]. This difference is caused by the shift of elec- tronic shell of the oxygen towards the mercury cation, since X-rays are scattered by the elec- tronic clouds of atoms and neutrons are only by atomic nuclei; thus the latter find the O atom in a slightly different position relative to the Hg atom. This shift of the electronic density means that the Hg–O interaction is not simply electrostatic, but it is partially covalent.

The parameters obtained for the hydration sphere can be compared with those for Ca2+ and Ni2+ [3] cations. The angle between the plane of the water molecule and cation–water ⌬ 2+ Figure 2: The pair correlation function G(r) centred at the Hg ion (green circle). oxygen axis, which can be calculated from the The water molecule position is shown, as well as the tilt angle. observed cation–oxygen and cation–hydrogen distances, is approximately the same for Hg2+ Salts of Hg2+ are much more common and stable Furthermore, no experimental data are available and the above two ions (around 35o). The in the environment than Hg+ salts and water is on the Hg–H correlation, which is crucial for Hg–O and Hg–H distances are very close to the main medium for Hg2+ transport and interac- determining the orientation of water molecules those obtained for Ca2+ cations (2.40 and tion with biological objects. Taking into account around Hg, and also for detailed compari- 3.03 Å for Ca−O and Ca−H, respectively) the neurotoxic effect of mercury, the study of son with other divalent cations. Neutrons are [5]. This is a key result for the understanding the the interaction between divalent mercury and particularly useful to study the ion–hydrogen mercury toxicity: mimicking the Ca2+ hydration water molecules becomes important. Indeed, correlation. allows the Hg2+ ion to penetrate cell membranes the function of the nervous system is based on through the Ca2+ ionic channels. electric signals caused by ions moving in and With the aim of exploring the water coordina- out through the ion channels in cell membranes. tion around the Hg2+ ion we have conducted The ion channels are able to admit only certain neutron diffraction experiments at the D4 diffrac- References ions, i.e. only those for which the distance tometer at room temperature [4]. Two samples [1] L.I. Sweet and J.T. Zelikoff, J. Toxicol. nat 199 to the oxygen atoms in the ion channel is the with Hg and Hg (0.225 mol/L solutions) Environm. Health 4 (2001) 161 same as in hydration shell of the cation tailored were prepared from HgO in 1M solution of 2+ [2] J.J.R. Fraústo da Silva and to the channel (e.g. Ca ) [2]. Thus, it is DNO3 in D2O. important to compare parameters of hydration R. J. P. Williams, The biological chemistry of mercury with other divalent ions like Ca2+, The isotopic substitution of Hg allows determi- of the elements, Oxford University Press Inc., in order to understand how mercury can pene- nation of the pair correlation function ⌬G(r), New York, 2001 trate living nerve cells. which is a measure of the probability of finding [3] H. Ohtaki and T. Radnai, Chem. Rev. any atom at a distance r from the Hg atom 93 (1993) 1157 The structural parameters of Hg2+ hydration have (figure 2). The first two peaks of the ⌬G(r) are [4] O. Sobolev, G.J. Cuello, G. Román-Ross, previously been studied by different experimen- attributed to the Hg – O and Hg – D correlations L. Charlet and N.T. Skipper, J. Phys. tal methods [3], and most of these methods in the first hydration shell of Hg2+. Integration Chem. A 111 (2007) 5123 give a water coordination of 6 molecules of ⌬G(r) under these peaks gives the number (figure 1). However, there is significant uncertain- of oxygen and hydrogen atoms around Hg, as [5] Y.S. Badyal, A.C. Barnes, G.J. Cuello ty about the Hg–O distance, with the experimen- shown in figure 2. The combination of nO and and J.M. Simonson, J. Phys. Chem. tal results varying in the range 2.33 – 2.42 Å. nD gives the number 6 ± 1 of water molecules A 108 (2004) 11819

046 Annual Report 2007 047 Scientific highlights Neutrons for a dynamical access to mutual arrangement and interactions in molecular liquids

This variety reflects the lack of well-established criteria for model-potential construction already at the level of the simplest molecules.

We thus probed the dynamics of liquid deu-

teromethane (CD4) through parallel inelastic neutron scattering measurements on the IN3 spectrometer of the ILL [1], and MD simulations, the latter performed using four different methane potentials, i.e. those of Tsuzuki, Uchimaru and Tanabe (TUT), of Righini, Maki and Klein (RMK), of Strauss et al. (SA) and of Rowley and Pakkanen (RP) [2] .

In-depth knowledge of the From figure 1, showing the neutron and MD interactions ruling the dyna- spectra of CD4 at particular Q values, the Neutron experiments in rare-gas fluids and liquid selective power of S(Q,␻) neutron data is mics of molecular liquids is metals, combined with computer simulations impressive. Clearly, only the TUT model success- crucial to understand their and/or theory, clearly showed that many, even fully accounts for the measured spectra, while the nano-scale properties, also weak, interaction properties (short - and long- RMK potential is very inefficient. The RP and SA range, two and three-body) can be probed by results show opposite tendencies with varying Q: relevant to active fields as exploiting structural and dynamical data. In the RP does not account for the low-Q spectra, while biology and alternative-fuel more complex case of molecular liquids, inelastic SA, though predicting the low-Q dynamics quite neutron scattering access to the interaction law well, increasingly deviates from experiment as Q engineering. A dynamical has never been attempted. Indeed, existing grows. In fact, experimental and MD data indi- approach to the interactions studies of the dynamic structure factor S(Q,␻) of cate some equivalence between TUT and SA at in polyatomic fluids long polyatomic fluids typically focus on the collective low Q, and between TUT and RP at high Q. properties alone. Thus, the important opportunity remained unattempted. to draw deeper information on the interactions in Our innovative approach is to look for a unique An unconventional use of molecular liquids from the dynamical spectra is explanation of such results in the features of the still to be seized. various potentials, analyzed for different dimer inelastic neutron scattering configurations. Figure 2 shows the potential-ener-

and simulations shows how A dynamical approach can be much more inci- gy curves in three significant CD4- CD4 geome- sensitively anisotropic poten- sively probing than a static study, since spectral tries: base-vertex, base-base, and vertex-vertex. shapes supply more stringent tests of trial potenti- The conclusion that only base-vertex pairs produ- tials can be discerned, and al models employed in molecular dynamics (MD) ce potential curves compatible with the results of further reveals the molecular- simulations. Increased power of readily available figure 1 is quite straightforward. Indeed, only the computers combined with improved performance base-vertex case displays the close resemblance pair geometry favouring the of neutron spectrometers now make in-depth of TUT with SA at medium-range, and of TUT observed dynamics: studies of the totally unexplored ‘interaction with RP in the hard-core region, as witnessed sensitivity’ of S(Q,␻) of molecular liquids possible. by the Q evolution of the spectra. a technique, first applied to We thus combined these two methods to inves- methane, acting as a proto- tigate, for the first time, the interaction properties These findings not only highlight the joint use of typical dynamical nanoscope of a simple fluid: liquid methane. inelastic neutron spectroscopy and simulations as an unvaluable and sensitive selection method of molecular liquids. Methane eminently illustrates the complexity of among anisotropic model-potentials for polyatomic the interaction problem in molecular systems: systems, but also represent the embryo of a new even for this simple classical fluid of non- nanoscopic technique capable even of discerning polar high-symmetry molecules, several, rather which dimer geometry is favoured in the dynamical Authors different, site-site potentials are available. behaviour of a molecular liquid. E. Guarini, F. Barocchi, M. Sampoli and G. Venturi (University of Florence, Italy) U. Bafile (CNR- ISC, Florence, Italy) F. Formisano (CNR- INFM/OGG, Grenoble, France) F. Demmel (ILL, presently RAL, UK) Liquids and glasses NEUTRONS FOR SCIENCE

1

2

Figure 1: Coherent dynamic structure factor of liquid CD4 at selected Q values. Neutron data (black circles with error bars) are compared with the corresponding MD results References for the SA (red line), RMK (green line), TUT (blue dots) and RP (pink line) potentials. [1] E. Guarini, U. Bafile, F. Barocchi, In the right frame, the SA and RMK central peaks coincide. F. Demmel, F. Formisano, M. Sampoli Figure 2: Three significant configurations of methane pairs (mutual orientation of the methane and G. Venturi, Europhys. Lett. tetrahedra are sketched in the insets) and corresponding CD4 - CD4 potential energy, in units of the 72 (2005) 969-975 Boltzmann constant. Different curves refer to the RMK (green), TUT (blue), RP (pink), and SA (red) models, plotted as a function of the carbon-carbon (CC) distance. Different energy scales are adopted to enhance, [2] E. Guarini, M. Sampoli, G. Venturi, simultaneously, all the details of the attractive well and of the hard-core region: a linear scale is used for U. Bafile and F. Barocchi, Phys. Rev. Lett. the former, and a logarithmic scale for the latter. 99 (2007) 167801, 1- 4

048 Annual Report 2007 049 Scientific highlights Large crystals of a perdeuterated protein that inhibits the formation of ice crystals

Anti-freezing proteins (AFPs, also referred to zero environments. AFPs are hundreds of as ISPs: ice structuring proteins) inhibit growth times more effective at lowering the freezing and re-crystallisation of ice that would other- point than any other known water solute, such wise be fatal to organisms that live in sub- as salt.

Arctic fish can swim in waters colder than the freezing point of their blood thanks to the presence of Figure 1: The arctic fish, ocean pout (Macrozoarces americanus). Picture taken from: http://www.fishbase.org (R. Froese and D. Pauly, Eds.) - Picture credited to: D. Flescher, National anti-freeze proteins, a class Marine Fisheries Service Systematics Laboratory, Woods Hole, MA 02543, USA. of polypeptides produced by certain vertebrates, plants, fungi and bacteria. This highlight concerns an ongoing high-resolution neu- tron protein crystallography study of the solvent environ- ment and the anti-freezing mechanism. Preliminary tests at the ILL new Laue diffrac- tometer, LADI-3 show that a relatively small (0.13mm3) perdeuterated crystal diffracts up to 2 Å resolution. A full neutron Laue data col- lection is planned and will Figure 2: Picture of a perdeuterated AFP crystal taken under polarised light. 3 be used in combination with The crystal volume is approximately 0.13 mm . The protein crystallises in space group P212121 with cell constants a = 32.5 Å, b = 39.4 Å and c = 45.3 Å. ultrahigh resolution X-ray data collected at the ESRF.

Authors I. Haertlein, M.P. Blakeley and M. Haertlein (ILL) A. Podjarny, A. Mitschler and I. Hazemann (Institut de Génétique et de Biologie Moléculaire et Cellulaire, Strasbourg, France) E. Howard (IFLYSIB, La Plata, Argentina) Biology NEUTRONS FOR SCIENCE

is a critical advance for neutron protein crystallography. The technique has become more accessible to the structural biology com- munity by extending the size and complexity of systems that can be studied while lowering the sample volumes required. Ultrahigh resolu- tion X-ray diffraction data (1.05 Å) have been collected at room temperature at the ESRF and will be used in a joint structural refinement with the neutron Laue data.

There is a strong commercial interest in AFPs due to their potential applications, ranging from simply increasing freeze tolerance of crop plants and extending the harvest season in cooler cli- mates to improving cryosurgery. With the study described here we therefore hope to contribute to a better understanding of the anti-freezing mechanism and support the engineering of medical and other applications of AFPs.

These studies also form part of an international collaboration (H. Hauptman, N. Niimura, A. Podjarny) funded by the Human Frontiers Science Program, with the aim to develop new mathematical methods for phasing neutron Figure 3: Centre section of a neutron Laue diffraction pattern from perdeuterated AFP using LADI-3. diffraction data [5]. The AFP samples will be used to study the application of isomorphous For example, the ocean pout - Macrozoarces At the ILL-EMBL Deuteration Laboratory, puri- replacement methods for the phasing of high americanus (figure 1), is an arctic fish which fied perdeuterated and amino acid-specifically resolution neutron scattering data from macromo- produces AFPs (5-10 mg/ml) that lower the reverse labelled anti-freeze protein has been lecular structures. freezing temperature of its blood fluids without produced. M. americanus AFP has been ove- decreasing its melting temperature [1]. rexpressed in E.coli and crystals of perdeute- rated protein have been grown to a volume of References 0.13 mm3 (figure 2). In parallel, protocols have AFPs work by binding to ice crystal nuclei and [1] A.C. DeVries, Annu. Rev. Physiol. been developed for amino acid specific reverse- 45 (1983) 245–260 inhibiting their further growth. A flat ‘Ice Binding labelling and validated by mass spectrometry [2] A. Jorov, B.S. Zhorov, D.S. Yang: Surface’ (IBS) has been identified as the possible analysis at the IBS [4]. binder to the ice crystals. Both hydrophobic Protein Sci. 2004, 13:1524-1537 interactions [2] and specific hydrogen bonds Preliminary tests on the new Laue diffractometer, [3] N. Prabhu, K. Sharp: Chem. Rev. 2006, [3] have been suggested to explain this binding. LADI-3, show that the crystal diffracts to 2 Å 106:1616 -1623 To gain further insight, we intend to use neutron with 24 h exposures (figure 3). By harnes- [4] http://www.ibs.fr/content/ibs_eng/ diffraction data to study the protonation states sing the improved neutron detection of LADI-3 presentation/platform/Facilities/spectro_ of the residues at the IBS and the orientation we can collect data to higher resolution, using masse.htm of the water molecules in contact with it in fish shorter exposure times and smaller crys- [5] H.A. Hauptman, D.A. Langs: Type-III AFP. tal volumes than previously possible. This Acta Cryst A. 2003, 59:250-254

050 Annual Report 2007 051 Scientific highlights Neutron scattering reveals cell water dynamics in living organisms

Experiments carried out at the ILL led to the discovery of a new type of water behaviour within the cells of ancient organisms that live in the saturated salt waters of the Dead Sea. These ‘salt-loving’ cells, called halophiles, are a class of extremophiles, i.e. organisms that require extreme conditions in order

to thrive. The study of such Figure 1: The Madaba map is a 6th century floor map from the Church of Madaba, Jordan extremophiles can teach us (‘The Madaba Mosaic map’ by Michael Avi-Yonah, Israel Exploration Society, Jerusalem 1954). a great deal about A small part of the map shows a boat on the Dead Sea at the point of junction with the river Jordan. The lumps on the boat represent salt obtained by evaporation from Dead Sea water. the properties of certain bio-organisms and Early this year, work by Tehei and co-workers investigate intracellular water dynamics in this their enzymes and the ability [1] made the cover of the Proceedings of the organism. Water is a key component of all living National Academy of Sciences of the United organisms as well as of the chemical reactions of living organisms States of America journal, with a picture of that create and regulate our environment on to adapt to extreme a Jordanian 6th century mosaic depicting the earth. The presence of liquid water is the first conditions on earth. Dead Sea (figure 1). Laboratories in France, thing that scientists look for when exploring the Germany and Israel have developed a collabo- Universe for signs of extra-terrestrial life. Despite It may even help us in our ration to study the water behaviour within cells all this, we still know very little about the mole- search for signs of life on of Haloarcula marismortui, an ancient organism cular properties of water and how it influences another planet. that lives in the Dead Sea. fundamental biological molecules, such as pro- teins and DNA. This archaeal extreme halophile shows a very high selectivity for K+, which can be retained The QENS technique within a cell with high permeability for over Neutron scattering is an ideal tool for probing 24 hours in the absence of metabolism. It is thou- the dynamic behaviour of water molecules under ght that this is possible through the formation of a different conditions. The quasielastic neutron tertiary system of ordered water molecules, scattering (QENS) technique gives access to Authors KCl and cell proteins. Cell pellets of native atomic motions of a few Ångstroms occurring M. Tehei and G. Zaccai (hydrogenated) and deuterated H. marismortui in a time-range going from 10-12 to 10-9 s. (IBS Grenoble and ILL) were studied by neutron scattering, in order to The length- and time-scales of the accessible M. Jasnin (IBS Grenoble) Biology NEUTRONS FOR SCIENCE

a b

Figure 2: IN16 data. (a) Quasielastic spectra at T = 300 K and Q = 0.7 Å-1: the crosses indicate the experimental data and the solid lines are the fitted curves obtained by using one elastic contribution and one Lorentzian, for deuterated cells in H2O (black) and hydrogenated cells in H2O (red) respectively. The fits of the quasielastic spectra were performed for - 0.013 < ប␻ < 0.013 meV. The different components correspond to the elastic contribution (dashed line) and the Lorentzian (dotted line). (b) Half widths at half maximum of the Lorentzian ⌫ as a function of Q 2 at T = 285 K and T = 300 K. At 300 K, the bold solid line results from the fit using the restricted jump diffusion model of Hall and Ross [2]. (Inset) A zoom-in on the data obtained at 300 K.

motions are defined by the wave-vector transfer From IN6 time-of-flight data (⌬E = 100 ␮eV), H2O, in a wide range of time-scales to cover modulus, Q, and the energy resolution of the a translational diffusion constant of 1.3 10-5 cm2 s-1 motions from those of pure to slow interfacial spectrometer, ⌬E, respectively. The shape of was determined at 285 K for H. marismortui water. Contrary to the expectation that water the QENS peak and its Q variation contain cells. This value is close to that found previously is “tamed” by macromolecular confinement, the information on the characteristic times and for other cells and close to that for bulk water, measurements established that water diffusion geometry associated with the motions. In the as well as that of the water in the 3.5 M NaCl in the bacteria is pure-like at physiological same way as diffraction by a structure is related solution bathing the cells. A very slow water temperature and hydration conditions. to the structure itself by Fourier transformation in component was discovered from the IN16 data crystallography, the energy transfer scattering (⌬E = 0.9 ␮eV; figure 2). At 285 K the water The unique ability for H. marismortui to survive pattern of a moving particle is related to the protons of this component display a residence in high-salt environments and bind specifically time-dependence of its motion by Fourier trans- time of 411 ps (compared with a few ps in bulk potassium ions seems to be closely related to the formation. Simple diffusion is described by an water). At 300 K, the residence time dropped to low mobility of water in the cells, which can not exponential decay function in time; the Fourier 243 ps and was associated with a translational simply be explained by hydration interactions transform of such a function is a Lorentzian diffusion of 9.3 10 -8 cm2 s-1, or 250 times lower with halophilic proteins. A mechanism of structu- function, and it corresponds to the peak shape than that of bulk water. This slow water accounts red water around potassium ions similar to what usually observed in QENS. By applying various for about 76 % of cell water in H. marismor- was seen by R. MacKinnon (potassium channels, models to fit the Lorentzian width as a function tui. No such water was found in the ‘normal’ see [4]) has been suggested. of Q, it is possible to calculate the diffusion bacteria Escherichia coli measured on BSS coefficients, residence times and relaxation times (⌬E = 0.9 ␮eV; Jülich Neutron Centre’s backs- of the motions (figure 2). cattering instrument). It is hypothesised that the References slow mobility of a large part of H. marismortui [1] M. Tehei, B. Franzetti, K. Wood, F. Gabel, E. Neutron scattering experiments cell water indicates a specific water structure Fabiani, M. Jasnin, M. Zamponi, D. Oesterhelt, + on selectively labelled samples responsible for the large amount of K bound G. Zaccai, M. Ginzburg and B.-Z. Ginzburg. Dynamics information was derived from the within these extreme halophilic cells. PNAS U.S.A. 104 (2007) 3, 766-771 analysis of the incoherent neutron scattering as a [2] P. L. Hall and D. K. Ross, function of angle and energy change. The inco- Further experiments were recently performed on Molecular Physics 42 (1981) 673-82 herent neutron scattering cross-section of hydro- the IN6 spectrometer and the IRIS time-of-flight gen is 40 times larger than that of deuterium, so instrument at ISIS (UK) (⌬E = 17 ␮eV) to look into [3] M. Jasnin, M. Moulin, M. Haertlein, that D-labelling a chemical group significantly water dynamics in the cytoplasm of Escherichia G. Zaccai and M. Tehei (2007). Accepted reduces its contribution to scattering. Selective coli [3]. The studies were performed on living with minor corrections by EMBO rep. 2007 deuterium labelling allowed thus for specific deuterium labelled E. coli cells (prepared at [4] R. MacKinnon, Nobel Lecture (2003), components of the cells to be examined. the ILL-EMBL Deuteration Laboratory) containing Stockholm University, Stockholm

052 Annual Report 2007 053 Scientific highlights A world behind the mirror? Search for dark matter with ultracold neutrons

The hypothesis that the dark matter in the Universe might be due to a ‘parallel world’ of mirror ele- Figure 1: For zero magnetic field (B= 0, and assuming the absence of mirror magnetic fields at the mentary particles has experimental site), ordinary and mirror neutron states are degenerate and transitions are possible. The magnetic field lifts the degeneracy and suppresses the transitions. triggered recent experiments to search for neutron-to- Our world can be distinguished from its mirror searching for transitions of neutral particles to mirror-neutron transitions. image because parity is violated. Consider for corresponding mirror particles, which might example an antineutrino that emerges from the occur due to mass mixing induced by a super- Two independent neutron decay: its spin is always aligned antipa- weak force. Ultracold neutrons (UCNs) are experiments, using ultracold rallel to its momentum hence it is labelled right- particularly well suited for this test, as they can neutrons at the ILL, improved handed. Looking into a mirror, this antineutrino be trapped in a bottle. Any mirror neutron n’ would face a left-handed counterpart. However, that has undergone a transition from a neutron the limit for the time nature seems to prefer a particular handedness n during storage of a sample of UCN will leave constant of such a transition of particles and up to now only right-handed the trap due to the absence of interaction with by more than two orders antineutrinos have been observed. Our world is the trap walls. For observation of the effect it asymmetric with respect to parity. is necessary to minimize all external fields that of magnitude. may suppress the transitions, since the energy Many ideas were formulated since the disco- of particle interaction with the field (and mirror very of parity violation to explain this situation. particle with an eventual mirror field) will lift the One idea could open the window to a ‘world degeneracy of the two states. Therefore, good behind the mirror’. It describes a hidden sector of magnetic shielding is required to remove the ‘mirror particles’ that might restore the symmetry magnetic field of the Earth. The effect would of parity in a global sense. These particles would manifest itself as a difference of UCN storage constitute an invisible parallel world, not interac- time constants without, respectively, with appli- ting with our world by any known force except cation of a magnetic field (note that the presence gravity. Mirror particles amongst themselves of a transition-suppressing magnetic mirror field are supposed to behave like ordinary matter, at the experimental site is extremely unlikely). but with opposite handedness of interactions. The right-handed antineutrino would thus have a After a first dedicated attempt to observe nn’ left-handed counterpart in the mirror world, and transitions with cold neutrons [5], two expe- mirror neutrons would decay into mirror particles riments with UCN were performed recently. Authors with opposite sign of parity violation [1,2]. The experiments took advantage of existing equipment for the search of the neutron electric C. Plonka-Spehr, P. Geltenbort This hypothesis has regained recent interest as a and O. Zimmer dipole moment (EDM), sharing rather similar (ILL) viable candidate for dark matter in the Universe requirements with respect to magnetic field shiel- D. Rebreyend [3,4]. An interesting test can be performed by ding and quality of UCN storage. (LPSC, Grenoble, France) K. Kirch (PSI, Villigen, Switzerland) A.P. Serebrov (PNPI, Gatchina, Russia) Nuclear and particle physics NEUTRONS FOR SCIENCE

Figure 2: Experimental installations to search for nn' transitions at the instrument PF2.

The first one was performed by the nEDM colla- boration that operates the former RAL/Sussex References EDM experiment at the instrument PF2. The [1] I.Yu. Kobzarev, L.B. Okun external magnetic fields were suppressed to a and I.Ya. Pomeranchuk, Yad. Fiz. level below 50 nT. By comparing the number of 3 (1966) 1154 UCN stored in a volume of 21 litres at different [2] R. Foot, H. Lew and R.R. Volkas, Phys. Lett. magnetic field configurations, the experiment provided a lower limit for the characteristic nn’ B272 (1991) 67 transition time constant of 103 s (95% c.l.) [6]. [3] Z. Berezhiani, Int. J. Mod. Phys. This improved the previous indirect limit [4] A 19 (2004) 3775 by two orders of magnitude. [4] Z. Berezhiani and L. Bento, Phys. Rev. Lett. 96 (2006) 081801; Phys. Lett. B635 The second one was performed by a Russian (2006) 253 collaboration. A big UCN storage vessel (190 litres) offers a large time of free flight [5] U. Schmidt et al., for the UCN between wall collisions, which http://inpa.lbl.gov/~bl2007/talks.html has a strong influence on the experimental [6] G. Ban et al., Phys. Rev. Lett. 99, sensitivity. The external magnetic fields were Still lacking a positive signal, the window to 161603 (2007) suppressed below 20 nT. A lower limit of 414 s the mirror world is not open yet! The discussion (90 % c.l.) was established [7], thus improving about mirror particles and mirror matter has been [7] A.P. Serebrov et al. (2007); the previous result [6]. This limit is already not going on for 50 years (see a recent review [8]). http://www.arxiv.org/pdf/0706.3600 too far from the neutron lifetime but might still be However, the search for dimensions beyond our [8] L.B. Okun, ‘Mirror particles and mirror matter: too low to exclude a mechanism of appearance visible world has inspired mankind for considerably 50 years of speculations and search’, of high-energy protons above the GZK-cutoff in longer, not least the monks of the monastery of hep-ph/0606202, Uspekhi Fiz. cosmic radiation due to nn' oscillations [4]. the Chartreuse… Nauk 177 (2007) 397

054 Annual Report 2007 055 Scientific highlights New information on states below the microsecond isomer in 136Sb

The study of very neutron-rich nuclei around using a different technique, “Q-box folded the doubly magic 132Sn (50 protons, 82 neu- diagrams” to derive the two-body effective trons) is a subject of great interest, as it offers nucleon-nucleon interaction [2]. Using this inte- an opportunity to test the basic ingredients of raction, shell-model calculations are able to nuclear shell-model calculations, in particular correctly reproduce the level schemes of the nucleon-nucleon effective interaction, when 134,135Sb. In order to further test these calcula- moving towards the neutron drip line. In this tions new data have been obtained on the very context, a considerable effort is currently being neutron-rich 136Sb which was studied at the ILL's made to gain information on exotic nuclei ’Lohengrin‘ fission-product spectrometer. beyond the N=82 shell closure, with special attention focused on the Sb isotopes, which are The nucleus 136Sb, with an N/Z ratio of 1.67, most appropriate for testing the matrix elements is at present the most exotic open-shell nucleus of the proton-neutron interaction between valen- beyond 132Sn for which spectroscopic infor- The very neutron-rich nucleus ce nucleons in different major shells. mation is available. In an experiment at GSI 136 Recent beta-decay measurements of excited sta- [3] only one gamma ray, of energy 173 keV, Sb has been studied at tes 135Sb performed at ISOLDE, CERN appeared was observed, which alone is insufficient to the Lohengrin spectrometer. to show a weakening of the shell-gap [1], as explain the origin of a ␮s isomer. Using the ILL's This is the most neutron-rich shell-model calculations were unable to correctly ’Lohengrin‘ fission-product spectrometer, recently reproduce the energies of some states. These upgraded for gamma-ray spectroscopy as part nucleus beyond the results have motivated both new theoretical and of the ILL's Millennium programme, conver- 82 neutron shell closure, experimental efforts in this region. The Naples sion-electron and gamma-ray spectroscopic close to the doubly magic group has performed calculations in this region studies identified the energies and multipolarities 132Sn for which spectroscopic information exists. State-of-the-art shell-model calculations are able to correctly reproduce the experimental measurements.

Figure 1: Comparison of experimental and theoretical decay schemes of 136Sb.

Authors G. Simpson, J.-C. Angelique, J. Genevey and J.-A. Pinston (LPSC, Grenoble, France) U. Köster (ILL) Nuclear and particle physics NEUTRONS FOR SCIENCE

(angular momentum and electromagnetic character) of two new transitions in this nucleus. The experimental level scheme was then compa- red to the state-of-the-art shell-model calculations performed by the Naples group.

As shown in figure 1, the theoretical calculations are able to correctly reproduce the main features of the level scheme, including the ␮s isomeric lifetime, from the B(E2) transition rate. This further supports the idea that the shell model calcula- tions by the Naples group work correctly, in this region far from stability.

More experimental support for the Naples calculations comes from another experiment on 138I [4], also performed at Lohengrin. These results were combined with data on the same nucleus from a spontaneous fission experiment. Some shell-model calculations predict energies which are too high for states containing the proton d5/2 orbital, the same orbital responsible 134,135 Figure 2: The nuclear landscape. Black squares represent stable nuclei, yellow show observed for the states seen in Sb. Lowering the radioactive nuclei and dark blue are those as yet unobserved but predicted to be bound. Full proton and energy of this orbital ’by hand‘ then allows the neutron shells, so-called ’magic‘ numbers, are also labelled. The anticipated path of the astrophysical experimental level scheme to be reproduced, process is shown too. as is the case of 134,135Sb. As 138I is not too far from stability it is unlikely that any shell-gap map the direction and speed of the r-process. near 132Sn without the need to invoke any correc- quenching is present here. It is thought that the The need to have accurate measurements and tions to the nucleon-nucleon effective interaction problem of the energies of states involving the models of nuclear properties far from stability is strength in spite of the large neutron excess. proton d5/2 orbital arises from incorrect two-body therefore obvious. This is especially true around matrix elements. masses 120 to 130 where r-process calculations are unable to correctly reproduce the elemental References In addition to testing and improving nuclear- abundances found on Earth. [1] J. Shergur et al., Phys. Rev. C 65 structure models there is also an astrophysical One possible explanation for this effect, (2002) 034313 interest in these studies. The rapid neutron-cap- predicted by some nuclear theories, is a change [2] L. Coraggio et al., Phys. Rev. C 73, ture nucleosynthesis process (r-process) in core in the strength of nucleon-nucleon interactions (2006) 031302(R) collapse supernova explosions is thought to be when a large excess of neutrons is present. [3] M. Mineva et al., responsible for the creation of around half the Eur. Phys. J. A 11 (2001) 9 matter in the universe heavier than iron. The work reported here and other recent measurements, such as spectroscopy of the [4] T. Rzaca-Urban et al., Phys. Rev. A possible path of the r-process is shown in singly magic (N=82) 130Cd [5] performed very C 75 (2007) 054319 figure 2. Nuclear-structure parameters are an recently at GSI, show that the state-of-the-art [5] A. Jungclaus et al., Phys. Rev. Lett. important input into calculations attempting to shell-model calculations are valid far from stability 99 (2007) 132501

056 Annual Report 2007 057 Scientific highlights A precision measurement to test the Standard Model

Emission anisotropies of the decay products in neutron decay can be used to search for physics not described within the framework of the Standard Model, and to set limits on new theories. Figure 1: Sketch of the electron spectrometer PERKEO II. Transversally polarised neutrons pass the appa- ratus and a certain fraction decays in flight. In the decay volume, the magnetic field divides the full solid A new precise measurement angle into two hemispheres – in and against spin direction – and guides the charged decay products of the neutrino asymmetry onto the two detectors. parameter B - yielding the smallest corrections so For many decades, the Standard Model of parti- There are different attempts to find these traces cle physics has proven its validity in innumerable of new physics. One is to go to the high energy far - was performed at the experiments over all accessible energy scales. frontier. Large accelerators like the LHC at cold neutron beam position Up to now, no experimental result has been CERN scheduled to start operation soon, collide found that does not agree with the Standard particles with enormous energies in the TeV PF1B using the spectrometer Model (neutrino oscillations can be included range. In these reactions new particles might PERKEO II. by minor extensions of the model). However, be created directly. A different approach is to many arguments make scientists believe that the perform precision experiments at much lower Standard Model is only the low energy manifes- energies where unknown particles like the boson

tation of a more fundamental theory. It leaves WR can be detected indirectly in deviations from many parameters unpredicted, cannot explain the Standard Model predictions – even if their the number of particle generations, the existence masses are largely above collider production of dark matter and dark energy, and it does not thresholds. include gravity. It also gives no explanation for the violation of parity in the weak interaction, The neutron decay into electron, proton, and where only left-handed neutrinos occur (i.e. spin electron-anti-neutrino (in the following called and momentum anti-parallel). neutrino) constitutes a well suited laboratory for low-energy precision measurements. It is a rather One class of extensions of the Standard Model simple system where theoretical corrections and assumes a left-right symmetric world at very high uncertainties are small and well calculable. energies. Parity violation, as observed today, Prominent observables are the asymmetry para- is introduced by spontaneous symmetry brea- meters describing the correlation between the Authors king in the expanding and cooling Universe. spin of the decaying neutron and the momentum M. Schumann, M. Deissenroth, Consequently, a right-handed weak interaction of one of the decay particles: A stands for the J. Krempel, B. Märkisch, D. Mund, mediated by a heavy boson WR should exist. electron asymmetry, B for that of the neutrino, and H. Abele Although it is overwhelmed by the left-handed and C for the proton asymmetry. All three (University of Heidelberg, Germany) weak interaction mediated by the much lighter parameters are non-zero, expressing the parity

T. Soldner, M. Kreuz and boson WL of the Standard Model, traces might violation in the weak interaction. The asym- A. Petoukhov be detected experimentally. metries are important observables to measure (ILL) F. Glück (University of Karlsruhe, Germany) Nuclear and particle physics NEUTRONS FOR SCIENCE

parameters of the Standard Model, but can also be used to probe this theory and to set limits on new physics.

In order to measure the neutrino asymmetry parameter B with high precision [1] and – very important for precision measurements – with only small corrections, the electron spectrometer PERKEO II was installed at the beam position PF1B. PF1B delivers an intense beam of cold neutrons, a necessary prerequisite to get suffi- cient statistics. The beam was spin polarised to P=99.7(1)% using two supermirror polarisers in X-SM geometry [2], a novel technique to achieve highest polarisation developed at the ILL. Several opaque 3He cells were employed to measure polarisation and spin-flip efficiency, F=100.0(1)%, to high precision. An evacuated beamline of several metres length housed a neutron collimation system and transported the polarised neutrons to the spectrometer.

PERKEO II (figure 1) consists of two large Figure 3: Photo of one of the two detector housings: the plastic scintillator was read out by six photomul- superconducting coils in split pair geometry. The tipliers protected by a massive copper block. magnetic field has a maximum of about 1 T and decreases slightly towards the two detectors that the neutrons transversing PERKEO II actually Due to the clean experimental set-up and are installed next to the neutron beam. It guides decayed, all others were absorbed in a beams- the extremely high neutron polarisation, the electrons and protons from neutrons decaying in top behind the experiment. corrections to this result are 0.5% only, almost the spectrometer centre to one of the detectors, one order of magnitude smaller than those of realising a full 2x2 ␲ solid angle coverage. Due to its tiny interaction cross section, the previous experiments. The new value agrees with The neutron spin was directed towards one of neutrino cannot be detected directly. Its emis- all previous results and reduces the uncertainty of the detectors that could therefore be used to sion direction was derived from a coincident the new world mean value by 25%. Within the determine if a particle was emitted in or against detection of electron and proton. When both simplest left-right symmetric model, we derive a neutron spin direction. Only about 2·10-7 of were detected in the same hemisphere, energy lower mass limit of m>290.7 GeV/c2 (90% CL) and momentum conservation restrict the neutrino for a heavy boson WR. The new result can be momentum to the other hemisphere. A sophis- employed in global analyses of neutron decay ticated technique was developed in order to to set updated limits on various other theories be able to detect both particles in the same beyond the Standard Model [3,4]. detector (figure 2). The electrons (energy of up to 782 keV) were detected directly in a plastic scin- Acknowledgement tillator. The protons (maximal energy 3 orders This work was funded by the German Federal Ministry for of magnitude lower) were accelerated onto a Research and Education, Contract No. 06HD153I. thin carbon foil on negative potential (18 kV). They then had enough energy and ionisation power to knock out secondary electrons from the foil that were again accelerated towards References the plastic scintillator on ground potential. The electrons from the decay passed through the [1] M. Schumann et al., Phys. Rev. Lett. Figure 2: Photo of the assembly used to measure foil almost unperturbed. 99 (2007) 191803 electrons and protons with the same detector: [2] the thin carbon foil in the foreground is set to M. Kreuz et al., Nucl. Instr. and Meth. The experimental neutrino asymmetry is defined A 547 (2005) 583 negative potential (18 kV) to accelerate the ++ -- ++ -- ij as Bexp(E ) = (N -N )/(N +N ), where N (E ) is protons created in the decay volume (behind the [3] N. Severijns, M. Beck and O. Naviliat- the number of events with electrons and protons window in the background). Cuncic, Rev. Mod. Phys. 78 (2006) 991 At the foil, the protons generate secondary elec- emitted in (+) or against (- ) neutron spin direction. trons that can be detected with a plastic E is the electron energy. From Bexp(E ) we obtained [4] H. Abele, Prog. Part. Nucl. Phys. scintillator (removed for the picture). the correlation coefficient B = 0.9802(50). 60 (2008) 1

058 Annual Report 2007 059 Scientific highlights Experimental demonstration of a new optical effect with UCNs

It is well known for any wave that the wave num- should change their energy passing through the ber k in a medium is related to its vacuum value bulk volume of the accelerating medium [4].

k0 by the index of refraction n. The generally It is worth noting that the Tanaka effect is very accepted understanding is that when a wave small for waves propagating with the speed of returns the medium back to vacuum, the absolute light, that despite the extraordinary sensitivity value of its wave number is exactly equal to the of modern optical methods it has not been incident wave number, although the propagation observed yet. However, the neutron-optics direction may be different. This statement is valid experiment of this kind appeared to be feasible for all types of waves, but only for the case of a and was performed recently. medium at rest or moving with constant velocity. In the latter case a sample movement may only If a neutron passes through a refractive sample, result in the change of the phase of the trans- which is moving with acceleration a, it chan- mitted wave due to the change of the effective ges its energy by E = [(1- n)/n] maL. The use of length ⌬L = v ␶ of the sample. Here ␶ = L/nc is Ultra Cold Neutrons (UCN) limits the sample It is theoretically predicted the passage time through the sample of length thickness L due to the strong absorption in matter. that when a wave of any L, and c is the wave speed in vacuum. However, this disadvantage is compensated by two factors: nature passes through a However, it was predicted theoretically, that medium moving with linear wave number and frequency change when the i) In the case of UCNs the factor (1- n)/n acceleration, a change of its wave passes through an accelerating sample of is rather high and its value may be as large a refractive medium. That was firstly shown by K. as 0.5. For cold neutrons with wavelength, wave frequency and Tanaka [1] for the case of light optics. Later, for instance, 2 nm, this value is of the order corresponding energy the same result was derived for neutron waves of 10 -3; [2,3]. More generally, a refractive index may be occurs. This effect is introduced for waves of any nature and the only ii) UCN spectrometry methods, based on universal and to our requirement is the presence of scattering centers neutron Fabri-Perot interferometers, have knowledge has not been in the medium. Therefore, particles of any nature extraordinary sensitivity. verified experimentally. Using UCN we could carry a out for the first time an experimental demonstration.

b

c

Authors A.I. Frank and G.V. Kulin (Frank Laboratory of Figure 1: When the sample is at rest (a) or moving with constant velocity (b) the wave vector and frequen- Neutron Physics, Dubna, Russia) cy of the transmitted wave are the same as for the initial wave. The motion of the sample with constant D.V. Kustov acceleration c) causes the change of the wave frequency and of the corresponding wave number. In the (Frank Laboratory of Neutron Physics, case of the matter wave the particle energy E' = ប␻' also differs from the initial value E0 = ប␻0. Dubna, Russia and Institute for Nuclear Research, Kiev, Ukraine) P. Geltenbort and M. Jentschel (ILL) V.G. Nosov and A.N. Strepetov (Kurchatov Institute, Moscow, Russia) Nuclear and particle physics NEUTRONS FOR SCIENCE

2 Such a spectrometer based on two Fabry-Perot wavelength filters (see e.g. [5]) was used for detecting the effect of an accelerating medium in neutron optics. Samples of silicon wafers of thickness 0.6 mm and 1.85 mm were placed between the two filters. The Si-Samples were oscillated with frequencies 40 Hz and 60 Hz, which gave a periodically modulated accelera- tion achieving maximum values of about 10 g (g – free fall acceleration).

The value of energy change to be detected was about 0.2 to 0.6 neV. The periodical modula- tion of the acceleration imposes a periodical change of neutron energy. Due to the narrow band pass properties of the spectrometer, this should lead to an oscillation of the neutron count rate. Additionally, the total neutron count rate is influenced by other effects.

However, measuring the phase of the count rate oscillation provided the unambiguous way to separate the effect of the accelerating medium from other systematical effects. Figure 3 shows results of one of these measurements. These results are in quite good agreement with theoretical predictions and are in dramatic contradiction to simulations assuming the absence of the effect. In conclusion, using UCN gave us the possibility to show a new optical effect that is of universal nature.

Figure 2: Gravity UCN spectrometer. An electro- magnet driver inducing a harmonical motion to the sample is installed at the upper flange.

Figure 3: Phase of the count rate oscillation as a function of the distance between the two Fabry- Perot interferometers. Blue points – experimental results. Red curve – theoretical prediction. 3 The brown straight line is the result of a simulation assuming the absence of the accelerating matter effect.

References [1] K. Tanaka, Phys. Rev. A 25 (1982) 385 [2] F.V. Kowalski, Phys. Lett. A 182 (1993) 335 [3] V.G. Nosov and A.I. Frank, Phys. of Atomic Nuclei. 61 (1998) 613 [4] A.I. Frank, P. Geltenbort, G.V. Kulin, D.V. Kustov, V.G. Nosov and A.N. Strepetov, JETP Letters. 84 (2006) 363 [5] I.V. Bondarenko et al., ILL Annual Report 1999

060 Annual Report 2007 061 Scientific highlights Dynamical heterogeneity of specific amino acids in bacteriorhodopsin

a

The dynamics of biological macromolecules is essential b for their function, but their characterisation remains challenging. Coupling neutron scattering to isotope labelling has allowed us to explore the dynamics of specific amino acids within bacteriorhodopsin as a function of temperature. The study reveals differences Figure 1: Comparison of atomic mean square displacements extracted from neutron scattering measurements and molecular dynamics simulations. In both figures the unlabelled purple membrane data in the dynamics of two very are represented, as a linear fit for the neutron measurements, and as crosses for the simulation points. similar amino acid types, a) Leucine dynamics (deuterated purple membrane with hydrogenated leucine residues) b) Isoleucine dynamics (deuterated purple membrane with hydrogenated isoleucine residues). which has been further explored by Biological macromolecules are dynamical enti- ments as a function of temperature. Temperature performing molecular ties, being animated by motions occurring dependent data is of importance for theoretical dynamics simulations. over a wide-range of time and space scales. modelling of protein motions [1]. Understanding which motions are essential for specific biological functions remains a challenge Bacteriorhodopsin is a protein which acts as for the future. A first step towards this goal is a nano-machine, harnessing light energy to the characterisation of the underlying dynamical pump protons. It has provided biophysicists heterogeneity, to explore if different parts of a with an exceptional model that has attracted system have different dynamics. much experimental activity over the last ten Authors years. Bacteriorhodopsin is the main constituent K. Wood Neutrons have a unique role to play in this field, of the purple membrane, which remains one (MPI für Biochemie, Martinsried, since they directly probe the thermal fluctuations of the best characterised natural membranes. Germany, IBS and ILL) corresponding to the forces stabilising biological The dynamics of the purple membrane under dif- S. Grudinin structures. Here we have used neutron spectros- ferent conditions has been well studied by neutron (INB-2, Jülich, Germany) copy to measure atomic mean square displace- scattering, reviewed in [2]. Neutron spectroscopy M. Weik (IBS, Grenoble) B. Kessler and D. Oesterhelt (MPI für Biochemie, Martinsried, Germany) R. Ghosh, M. Johnson and G. Zaccai (ILL) Spectroscopy, NEUTRONS FOR SCIENCE modelling and theory

on bio-molecules is dominated by hydrogen scattering and generally provides average infor- mation on the whole sample. It is possible to concentrate on one part of a complex system, by using labelling techniques consisting in a selective substitution of a hydrogen atom by a deuterium atom. The hydrogenated part dominates the signal, and the deuterated part is effectively masked. Using this technique, the dynamical heterogeneity of bacteriorhodopsin has already been shown, with the core of the protein having different dynamics compared to the average membrane [3].

In order to go further into the dynamical mapping of the membrane, we have investiga- ted the dynamics of specific amino acids in bac- teriorhodopsin. We have prepared 150 mg of specifically labelled purple membrane samples by ‘feeding’ the archae-bacteria (from which it is produced) with the right mix of deuterated and hydrogenated media. The results obtained from two different samples are discussed in this paper: the first sample consists of a deuterated purple membrane with hydrogenated leucines and the second is made of deuterated pur- ple membrane with hydrogenated isoleucines. Therefore, the signal will be dominated by leucine and isoleucine dynamics for the first and second sample respectively, while for a normal (unlabelled) purple membrane, the average Figure 2: Simulated system, made up of three bacteriorhodopsin molecules, embedded in a lipid bilayer dynamics of the membrane will dominate the (green), with a water layer (blue). The total number of atoms is 88 867. signal. Note that isoleucine and leucine residues are hydrophobic residues with similar structure, differing only in the positioning of a methyl group using AMBER on a purple membrane model. ‘dynamical map’ of purple membrane heteroge- along the side-chain. A snap-shot of the simulated system, comprising neity. Analysis of the molecular dynamics results almost 90,000 atoms, is given in figure 2. reveals that it is a mixture of both environment The atomic mean square displacements (labelled The simulations were performed at five tempe- and residue type that defines the dynamics ) measured on the IN16 backscattering ratures and the resulting mean square displa- of an amino acid. spectrometer for both samples are compared cements are presented in figure 1a and 1b to a ‘normal’ unlabelled purple membrane in for comparison with neutron scattering data. figure 1a. The data reveal that the leucine The simulation reproduces extremely well the References residues show a dynamical behaviour similar similar dynamics of leucine residues to the [1] P.W. Fenimore, H. Frauenfelder, to that of the global membrane in the entire global membrane, and the increased dynamics B.H. McMahon and R.D. Young, Proc. Natl. temperature range studied (figure 1a). In contrast, of isoleucines, showing the precision of current Acad. Sci. USA (2004) 101, 14408-13 the isoleucine residues have their increased force fields. The quantitative agreement validates with respect to the average purple membrane the simulation, and has allowed a site-specific [2] G. Zaccai, Biophys. Chem. above 120 K (see figure 1b). investigation of the dynamics. 86 (2000) 249-57

In order to further explore the dynamical differen- Combining isotope labelling, neutron scattering [3] V.Reat, H. Patzelt, M. Ferrand, C. Pfister, ces observed in leucine and isoleucine residues, and molecular dynamics simulations has proved D. Oesterhelt, and G. Zaccai, we performed molecular dynamics simulations particularly well-suited to the establishment of a Proc. Natl. Acad. Sci. USA 95 (1998) 4970-5

062 Annual Report 2007 063 Scientific highlights Formation and coupling of collective spins in an array of frustrated nano-magnets: experiment and simulation

ab

Magnetisation measure- Figure 1: 9 - spin and 8 - spin clusters from electronic structure calculation (Cu, V and O are in blue, ments, elastic and inelastic yellow and red respectively). neutron scattering, DFT calculations of electronic structure and exact diagonalisation of model Hamiltonians, reveal that the

oxide La3Cu2VO9 exhibits arrays of weakly interacting frustrated nanomagnets. On decreasing the tempera- ture, a 10-fold degenerate collective spin S=1/2 is formed on 2/3 of these clusters and a collective singlet S=0 on the remaining 1/3. At the lowest temperature the collective Figure 2: Electronic density map obtained from DFT spin polarised calculation without Cu/V substitution. spins start to get coupled,

but condense into a The La3Cu2VO9 lamellar oxide is constituted of The La3Cu2VO9 compound thus provides an Cu2+ planar kagomé clusters made of 4 corner- interesting example of an array of nanoscopic non-trivial, non-Néel phase sharing triangles. The Cu2+ ions carry a spin s=½ quantum frustrated magnets. The inter-cluster and are the only magnetic ions. These interact interactions can favour correlations within the antiferromagnetically through O-mediated supe- Cu planes, subject to geometrical frustration on rexchange but the triangular based geometry a longer length scale and with smaller exchange prevents all pairs of spins from simultaneously energy since the clusters are at the vertices of a satisfying the interactions, resulting in geometric triangular superlattice, or from plane to plane, in Authors frustration. The superexchange paths between which case they exhibit spin tubes. the clusters either are longer than inside the J. Robert, V. Simonet, B. Canals clusters or involve more than one O ion bridge, A substitution of non-magnetic V5+ ions for and R. Ballou suggesting that the inter-cluster interactions are 1/27 Cu2+ ions occur for reasons of electric (Institut Néel, CNRS/UJF, much weaker than the intra-cluster interactions. neutrality. Powder neutron scattering on D2B Grenoble, France) M. Johnson, M. Zbiri, B. Ouladdiaf, J. Ollivier and P. Deen ILL) Spectroscopy, NEUTRONS FOR SCIENCE modelling and theory

combined with DFT electronic structure calculation confronted with the experiments: magnetisation The S=1/2 collective state can be described suggests that there should be no more than one plateau measured under high magnetic fields, in terms of singlet dimer coverings and a substitution per kagomé cluster, which leads to characteristic shape of the inverse susceptibility, dangling spin totally or partially delocalised on a population of 1/3 clusters with 8 spins s=½ cluster energy levels probed via specific heat the whole cluster, depending on fine details of and 2/3 clusters with 9 spins s=½. Moreover and inelastic neutron scattering (see figures 3 the exchange distribution in the 9-spin cluster. the V5+ ion resides preferentially on the central and 4). A sensible choice, although not uni- Spin-polarised DFT calculations on the 9-spin triangle of the cluster where it produces strong que, constrains the variation of the exchange cluster (see figure 2) confirm that all four structural distortions, which drastically lowers parameters to a few percent in the 9-spin cluster interactions are antiferromagnetic with an the related J7 and J8 superexchange interactions and to around 75 % in the 8-spin clusters, average value of 280 K, in reasonable agree- (see figure 1). and is found to reproduce all the experimental ment with the experimentally determined value data. Analysis of the quantum states reveals the of 445 K. These calculations also show that the The small size of the kagomé clusters allows for formation below about 15 K of collective spins inter-cluster interaction is an order of magnitude the exact diagonalisation of magnetic exchange S=1/2 in the 9-spin clusters and S=0 in the 8-spin smaller. Further calculations are underway to models and the calculation of the quantities to be clusters out of the individual Cu2+ spins s=1/2. investigate the experimentally predicted wea-

kening of J7 and J8 in the presence of V in the 8-spin clusters.

The onset of magnetic correlations between the collective spins is revealed by a marked anomaly in the specific heat and magnetic susceptibility at about 2 K (see figure 3). A scattering experiment using polarised neutrons with tri-axial polarisation analysis confirmed the presence of collective spins above 2 K and revea- led no magnetic long-range order below 2 K.

The exact nature of the low temperature phase is under active investigation. It is of considerable interest to determine whether the system stabilises a valence bond crystal of mesoscopic spins on triangular nets, suspected in the case of dominant in-plane correlations, or Figure 3: Calculated and measured inverse magnetic susceptibility in the collective spins regime. novel phases associated with mesoscopic spins Inset: 2 K anomaly in the susceptibility revealing inter-cluster correlations. correlated in tubes.

References [1] D.A. Vander Griend, S. Malo, S. J. Barry, N. M. Dabbousch, K. R. Poeppelmeier, and V. P. Dravid, Solid State Sci. 3, 569 (2001)

[2] J. Robert, B. Canals, V. Simonet, R. Ballou, C. Darie, B. Ouladdiaf, and M. Johnson, J. Phys.: Cond. Matt. 19 145280 (2007)

[3] J. Robert, V. Simonet, B. Canals, R. Ballou, E. Lhotel, C. Darie, P. Bordet, B. Ouladdiaf, M. Johnson, J. Ollivier, D. Braithewaite , H. Rakoto, and S. de Brion, Phys. Rev. B vol. 77 Figure 4: Inelastic neutron scattering probing the clusters energy levels compared to the calculated ones. (2008) 054421

064 Annual Report 2007 065 Scientific highlights Base-pair opening and the energy gap in DNA melting

DNA melts at temperatures around 100° C (370 K) depending on the base-pair composition. Vibrational modes, which increase the separation between base molecules, are thought to play an important role but these are typically assigned frequencies around 10 meV (120 K). Understanding DNA melting and related biological processes requires this apparent energy gap

of more than 200 K to be Figure 1: B-DNA model used in this work understood. We have (water molecules, counter ions and periodic simulation box not shown)

performed atomistic Understanding the function of biological mole- scattering (INS) in the vicinity (~20 nm-1) of the molecular simulations which cules requires a knowledge of their dynamics. base pair Bragg peak [2]. The same dispersive enable us to reconcile this In the case of deoxyribonucleic acid (DNA), mode has recently been measured by inelastic a key point of interest is base-pair opening as X-ray scattering (IXS) close to the gamma point energy difference between such dynamics play a key role in replication, in a range of DNA samples [3]. The combined cause and effect transcription and melting [1]. These processes result of these INS and IXS measurements is of all involve the splitting of the double helix into an acoustic-type phonon that has a maximum (Original article: single strands, which is initiated locally by the frequency of ~12.5 meV at ~10 nm-1, a mini- Phys Rev E 76, 31917, 2007) breaking of inter-base hydrogen bonds and the mum of 2-4 meV at ~20 nm-1. At higher Q the formation of bubbles spanning several base-pairs. phonon is strongly damped and can no longer Although these processes often involve proteins, be measured. they are thought to be driven by the dynamics of DNA itself. Numerical and theoretical models are also essen- Authors tial for a detailed understanding. Mesoscale F. Merzel Experimentally, the dynamics of DNA has at- models have been developed, in which DNA (National Institute of Chemistry, tracted considerable attention. A strongly disper- is typically represented by a one-dimensional Ljubljana, Slovenia) sive mode was measured by inelastic neutron chain of effective atoms with a Morse potential F. Fontaine-Vive and M.R. Johnson (ILL) G.J. Kearley (Bragg Institute, ANSTO, Menai, Australia) Spectroscopy, NEUTRONS FOR SCIENCE modelling and theory

Figure 2: Left panel: calculated and measured spectral dispersion. Inset: dispersion curves in the first Brillouin zone of the helix. Right panel: base-pair opening character of vibrations analysed in terms of nucleotides (bottom curve) and molecules (top curve). describing the hydrogen-bonding between the optic modes with limited dispersion are found. pairs in low frequency modes and only over one base-pair molecules. The Peyrard-Bishop-Dauxois Calculating the spectral intensities for all modes or two nucleotide pairs at higher frequencies. model [4] has been parameterized to reproduce for coherent IXS and INS for wave-vectors Bubble formation due to low frequency modes denaturation curves and describes base-pair up to 30 nm-1 gives total spectral profiles. is therefore enhanced by more localized modes opening frequencies at 5 meV and 10 meV These are well-fitted with a simple Gaussian, close to the melting point. for adenine-thymine (A-T) and guanine-cytosine which enables the characteristic frequency and (G-C) pairs respectively. Early atomistic models width of the spectra to be determined for each INS spectra at higher frequency will be used predict base-pair opening frequencies between wave-vector. The dispersion curve obtained in to assess the accuracy of the CHARMM force 7.3 and 10.4 meV for A-T and between 11.8 this way (figure 2, left panel) agrees well with field. Highly crystalline, oriented samples are and 15.4 meV for G-C [5]. the experimental data in terms of frequency and prepared on the wet-spinning machine at width. The experimental signal is not a direct ILL. These samples are also being used to We have used the CHARMM force field and measurement of the acoustic phonons but it is directly investigate the melting of DNA by molecular simulation package to calculate pho- the projection of spectral intensity over a large Andrew Wildes and co-workers using neutron nons in terms of all atomistic degrees of freedom number of mainly optic modes. scattering techniques. which can be analysed at different levels of coarse graining [6]. A DNA structure in the Concerning the base-pair opening modes, the B form (10 base-pairs per helical pitch, projection of the atomic displacement vectors References length 32 Å) was obtained from the Protein Data summed over individual nucleotides on to the [1] M. Peyrard, Nature Physics 2 (2006) 13 Bank (sequence CTCTGCTACT for 1 strand) corresponding inter-nucleotide vectors, shows a [2] H. Grimm et al., Phys. Rev. and the simulation box was filled with 20 Lithium maximum at 10 -15 meV (figure 2, right panel). Lett 83 (1987) 5972 counter ions and almost 1000 water molecules This is consistent with previous work, and the (figure 1). MD simulations at 300 K, followed frequencies of these vibrations in bead models, [3] M. Krisch et al., Phys. Rev. by a quench were used to generate the equili- but the vibration-melting energy gap is still not E 73 (2006) 61909 brium structure. explained. However, redefining beads as base, [4] M. Peyrard and A.R. Bishop, Phys. Rev. sugar and phosphate molecules in our analysis Lett. 62 (1989) 2755 Figure 2 (left panel, inset) shows the gives a projection operator with a continuous dispersion relations for the first 20 modes in the plateau up to ~ 40 meV, indicating that base- [5] J. M. Eyster et al., direction of the helix axis. The acoustic phonons pair opening modes exist up to frequencies that Biopolymers 13 (1974) 2505 have a maximum frequency of 1 meV at the match the melting temperature of DNA. Base- [6] F. Merzel et al., Comp. Phys. Comm. Brillouin zone boundary. At higher frequencies, pair opening occurs over about four nucleotide 177 (2007) 530

066 Annual Report 2007 067 Scientific highlights Dynamic core-shell structures in two-state models of neutral water-soluble polymers

Macromolecules of amphiphilic polymers contain We focus on the observations of thermodyna- both hydrophobic and hydrophilic groups posses- mically stable collapsed globules of PNIPAM as sing different affinity to water and polar solvents. reported in [2]. Many synthetic and biological polymers, like proteins and phospholipids belong to this class. We use an off-lattice Monte Carlo simulation Studying theoretical models of amphiphilic poly- of a minimal version of the two-state models. mers leads to a better understanding of important This involves chains whose monomers undergo a protein and enzyme properties, e.g. transition unimolecular interconversion between two-states. phenomena in proteins. Water solubility is a cha- The polymers are modeled as freely jointed chain racteristic feature of these systems. In our work of Lennard-Jones (L J) particles. The monomers within we discuss a distinctive mechanism operative in this bead-spring model interact via a L J potential. water soluble polymers. Namely, the monomers Such core-shell structures can qualitatively affect We perform Monte Carlo simu- are assumed to interconvert between two states, the binodal curve by lowering the surface tension a hydrophilic state (P) that is favoured at low of collapsed globules. This possibility is suppor- lation of annealed copolymers of temperatures, and a hydrophobic (H) state that ted by experimental observations concerning the solvophobic/solvophilic monomers. is preferred at high temperatures. collapse behaviour of PNIPAM in water [2]. Our results show collapsed globular These structures are also of interest because intro- The collapse of neutral water soluble polymers in ducing internal degrees of freedom, as exempli- states having dynamic core-shell aqueous media involves additional ingredients fied by the two-state assumption, enlarges the structures. In these, the core is associated with the existence of an upper critical scope of the possible configurational statistics solution temperature. We consider [1] some of polymers. Its outcome imitates the amino acid mostly solvophobic while the core of these ingredients with view to rationalising residues sequence of natural proteins yielding boundary contains an excess of experimental results on the collapse behaviour of guidelines for the synthesis of polymers capable solvophilic monomers. poly(N-isopropylacrylamide) PNIPAM in water. of forming dense, water-soluble globules. The simulation results are ratio- nalised in the framework of a simple mean-field model. This two- state model, where each monomer undergoes interconversion between solvophobic and solvophilic state, is a minimal version of models of neutral water soluble polymers. The core-shell structures may explain the stability of PNIPAM globules as observed in the expe- riments. The statistics of the mono-

meric states along the chain vary Figure 1: Log D(l) versus log l plots of swollen (⌬␧ = - 0.6), collapsed core-shell (⌬␧ = - 0.2) and intermediate with the degree of chain swelling. conformations (⌬␧ specifies the difference in chemical potential between noninteracting H and P monomers). They differ from those of quenched copolymers designed to create water soluble globules though both systems involve core-shell structures.

Authors N. Yoshinaga (Kyoto University, Japan) D.J. Bicout (ILL and ENVL Lyon, France) E.I. Kats (ILL) A. Halperin (CEA-Grenoble, France) Spectroscopy, NEUTRONS FOR SCIENCE modelling and theory

a bc

␧ Figure 2: Model phase diagram and snapshots of swollen (a), intermediate (b) and collapsed (c) globules. The P monomers are coloured in dark gray and HH is the pair interaction energy between H monomers.

The PH sequence and the configurations of the (ii) The second ingredient is the possibility of copolymers exhibits ␣ = ½ scaling corresponding backbone are, in general, coupled. In princi- incomplete occupation of the interfacial layer. to a random copolymer. In contrast, the sequen- ple two types of collapsed configurations are ces associated with the dynamic core-shell possible: dense globules with and without a Quenched, protein-like, PH copolymers form structures deviate from ␣ = ½ and do not ap- fringe. The fringe consists of dilute or semidilute static core-shell structures that are somewhat proach the ballistic case ␣ 1 for small l (figure 1). loops anchored to the surface of the globule. reminiscent of the dynamic core-shell structures This is because the interconversion of PH oppo- It is a form of coexistence between dilute and in homopolymers whose monomers interconvert ses block structure. concentrated monomer phases as modified by between two states PH. In this last case the the chain's connectivity. Our simple heuristic homopolymers may be considered as annealed We found various equilibrium structures in our argument suggests however that a core-shell with copolymers. study, illustrated in figure 2 along with the model a P rich exterior requires a fringe. To this end Not surprisingly, the sequences corresponding phase diagram. we consider a dense globule with a majority to the two core-shell structures exhibit different of H with an exterior shell comprising a binary statistics. In order to prove this, we generate a Our results illustrate how it is possible to profoun- mixture monolayer of P and H. Two ingredients non-random walk corresponding to the HP sequen- dly change macroscopic behaviour by changing distinguish such a shell from the dense core: ce by assigning all monomers along the chain physical properties on a nanometric scale. with steps u(H) = 1 and u(P) = -1. The correlations (i) One is the missing exterior neighbour. within the sequence are then characterised by Within this simplified model, the interfacial the l dependence of the dispersion References k+l layer experiences interactions with the 2 _ [1] N.Yoshinaga, D. Bicout, E. Kats D (l ) = [ < ui uj > < ui > ] . dense H core substrate. In contrast, the i,j = k and A. Halperin, Macromolecules ␣ ½ next layer, at higher distance R from the A random sequence exhibits D(l ) l irrespective 40 (2007) 2201 centre, is vacant. As a result, the interac- of the interval considered, while correlations are tion energy now involves a smaller number signalled by D(l ) ␣ l ␣ with ␣ ½. We find that in [2] C. Wu and X. Wang, Phys. Rev. Lett. of neighbours. our case the swollen state of the annealed PH 80 (1998) 4092

068 Annual Report 2007 069 Scientific highlights Correlated disorder and magnetic properties of colossal magneto-resistive materials

ab c

Figure 1: The inhomogeneous structures are the consequence of a (short-range) correlated disorder crea- In colossal magneto-resistive ted by the replacement of a R 3+ ion by a A 2+ ion. (a) to (c): pictures of the calculated Mn-Mn couplings (or the local kinetic energy of the carriers) on the bonds of the crystal (high energy in dark) on one layer materials, a realistic model for the for three different carrier concentrations 0.1,0.3,0.5. disorder induced by the chemical

doping refutes the idea that the Manganese oxides of the family R1- x AxMnO3 related to the critical temperature by a coefficient Curie temperature of the have fascinating electric and magnetic proper- that depends only on the lattice structure but ties, the most well-known phenomenon being the covers a wide range [2]. Basically, it is obser- ferromagnetic phase and the spin colossal magnetoresistance: a magnetic field of a ved that the departure from the clean case is lar- stiffness are controlled by the few tesla strongly suppresses the sample resistance. ger when the impurities in the sample are dilute: This occurs at temperatures of about 200 K, close the spin stiffness over Curie temperature ratio averaged magnetic coupling. to the border between a paramagnetic insulating of a sample with 10% of impurities is 5 times A chemical dopant surrounded by and a ferromagnetic metallic phase. smaller than that with nearly 50% of impurities. neighbouring ions perturbs its The alignment of the localised spins of the Similarly in the 10-20% range of impurity Mn3+ ions allows the conduction electrons with concentration, phases that are known as Griffiths environment in a way that respects the same spin to move more easily thanks to phases have been identified [3, 4] (anomalies the local symmetry. The local the Hund's coupling: this is the mechanism of in the magnetic susceptibility) above the Curie double-exchange of Zener which has triggered temperature. disorder is then not fully random interest in the search for spintronics. The ampli- In such highly disordered phases, large (rare) clus- (as in the Anderson disorder) but tude of the phenomenon is, however, a major ters give singular contributions to the thermodyna- does maintain some degree challenge: a few tesla changes the resistivity by mic properties. It is actually highly debated whether an order of magnitude. the Griffiths phase is a prerequisite or not for the of ‘correlations’ in space. colossal magnetoresistance phenomenon [3, 5]. We have found that This raises the immediate question: what causes the strong variations of resistivity of these samples We have shown that these experimental fea- such correlations tend to favour at the transition? Can disordered spins alone tures can be explained by a simple model of inhomogeneous charge be at the origin of this effect ? Is the chemical ‘correlated’ disorder. In 1960, (together with and magnetic nano-scale structures disorder (the substitution of a cation R by A the explanation of the spin-canted phase of the induces a local disorder) a crucial ingredient low-doped manganese oxides) P.- G. de Gennes with long-tailed distributions. or is the disorder ‘self-induced’ by a fraction of [6] has discussed the influence of local ‘colour- We show that such inhomogeneous electrons [1]? All these questions remain at the centers’ resulting from the substitution of a R3+ ion centre of the discussion of the colossal magne- by a A2+ ion. They create a Coulombic potential structures enhance the Curie toresistance effect but a definite answer has not on the 8 neighbouring sites and a local orbit temperature and decrease the spin yet emerged. for the carriers which reinforces the local ferro- stiffness, and could explain large magnetism. This is in essence, the local object In order to better appreciate to what extent the that Nagaev called a ‘ferron’. It is important to deviations from the physics disorder is important we have studied its signa- stress that it is a very different way to model the of clean systems. tures in the magnetic properties. Indeed, (i) the disorder as compared to the random uncorre- magnetic excitations do not follow the simple lated potentials of the ‘Anderson’ model of dis- cosine law of magnons in a ferromagnet, but order which is often considered in the literature. Authors are broadened; (ii) the spin stiffness is no longer Now when a finite density of impurities is G. Bouzerar (Institut Néel, Grenoble and ILL) O. Cépas (LPTMC, Paris and ILL) Spectroscopy, NEUTRONS FOR SCIENCE modelling and theory

Griffiths Phase

At large temperature (T larger than TC), although the phase is paramagnetic, some (non percola- ting) clusters have not yet reached their ‘local’ Curie temperature and behave as large magne- tic moments.

This is made possible because the correlated disorder leads to long tails in the distribution of exchange couplings and allows the existence of regions with very strong couplings. We could estimate the maximum ‘local’ Curie temperature

and compare it with the Griffiths temperature TG identified with the anomalies in the experimen- tally measured susceptibility. We have found

that the calculated TG is weakly dependent on the carrier concentration and that the Griffith

phase region (region between TC and TG) increases strongly as we decrease the carrier Figure 2: Ratio D/TC as a function of hole concentration (Theory [circles] and Experiments [diamonds], concentration. These features agree qualitatively see Ref. [2]). D is the spin stiffness (the lattice constant is a = 1) and TC the Curie temperature. well with the experimental observations. Anderson form of disorder cannot account for the amplitude of the reduction [squares]. We have shown that the present model present, we have found quite a different situation to the Curie temperature was strongly affected Hamiltonian with ‘color-centers’ captures essen- [7]. Instead of clear localised ferrons, the ferro- by the presence of inhomogeneous structures. tial features of manganese oxides pretty well: magnetism is reinforced along paths of ‘least Indeed, at low carrier concentration the devia- large inhomogeneous structures (figure 1a), low action’ for the carriers: large inhomogeneous tion from the clean case or from that obtained spin stiffness, large Curie temperature (figure 2) structures emerge (figure 1), similar in fact to with the Anderson form of disorder (uncorrelated) and Griffiths phases. Consequently the present what has been seen by scanning tunneling is strongly enhanced. Note that, this ratio has model makes a perfect candidate to study trans- microscopy. been calculated including both thermal fluctua- port properties of manganese oxides! tions within the random phase approximation In figure 1, we show the local kinetic energy of and the disorder (localisation effects) was treated

the carriers (the darker the stronger). According exactly [8]. Very low ratios for D/TC were to the mechanism of double exchange this found in the low density regime (down to 0.1, References provides a direct picture of the nearest neigh- see figure 2). They can be explained quite [1] T.V. Ramakrishnan et al., Phys. Rev. Lett. bour Mn-Mn spin couplings. In figure 1a (low simply: TC and D are not controlled by the same 92 (2004) 157203 carrier concentration) we clearly see nano-scale characteristic couplings. Roughly TC is governed inhomogeneities where the couplings deviate by an average associated to the strong coupling [2] T. Chatterji et al., J. Alloys Compd. strongly from the averaged value. When the regions and couplings between them (thermal 326 (2001) 15 concentration of carrier is increased (from left to fluctuations have to destroy the magnetisation [3] M.B. Salamon, et al., Phys. Rev. Lett. right) such structures tend to disappear and the everywhere!) whereas D is governed by the system becomes overall more homogeneous. weak coupling of the hole poor regions to allow 88 (2002) 197203 All these features are direct consequences of the propagation of the long wavelength excita- [4] J. Deisenhofer et al., Phys. Rev. Lett. the presence of short range correlation in the tions in these regions. At half filling where the 95 (2005) 257202 disorder. In contrast when a standard Anderson system is much more homogeneous (figure 1c) [5] W. Jiang et al., Phys. Rev. Lett. 99, model (uncorrelated) is considered no such struc- we found that the ratio gets closer to that expec- 177203 (2007) tures are observed. ted for a model with no disorder (0.75 for a cubic lattice in the clean limit) and is almost [6] P.-G. de Gennes, Phys. Rev. B 118 (1960) 141 Ferromagnetic Phase similar to that obtained for the Anderson model. [7] G. Bouzerar and O. Cépas, Phys. Rev. B The question of the influence of such inho- This clearly shows that the more inhomogeneous 76, (R) (2007) 020401 a sample, the smaller the ratio D/TC. mogeneous structures on both transport and [8] The calculated TC agree very well with the magnetic properties is of great interest. This effect seems to account for the general trend Monte Carlo simulations for both the clean We have found that the ratio of spin stiffness of manganese oxides as shown in figure 2. case and for the Anderson model

070 Annual Report 2007 071 Scientific highlights Nodal/antinodal dichotomy and the two gaps of a superconducting doped mott insulator

We study the superconduc- ting state of the hole-doped two-dimensional Hubbard model using Cellular Dynamical Mean Field Theory. In the under-doped regime, we find a natural decomposition of the one-particle (photoemission) energy-gap into two components. Figure 1: Spectral function A(k,) for different doping . Panel A: nodal quasiparticle peak; The gap in the nodal regions, Panel B: normal component (set ano = 0) of the antinodal quasiparticle peaks; Panel C: nodal and antinodal quasiparticle weights. The inset shows the k x - positions of the nodal and antinodal points stemming from the anoma- in momentum space; Panel D: spectra at the antinodes. lous self-energy, decreases

with decreasing doping. Superconductivity in the high-TC cuprates has In this work we use Cellular DMFT (CDMFT) The antinodal gap has an been the subject of intensive research for more to explore the nature of the energy gap in the than twenty years (for a review see for example one-particle spectra of the superconducting state additional contribution from reference [1]). Low-energy descriptions in terms when correlations are strong. The goal is to iden- the normal component of the of quasiparticles interacting with bosonic modes tify qualitative aspects describing the approach (such as phonons or spin fluctuations) have to the Mott transition in the light of recent expe- self-energy, inherited from the been widely studied starting from the weak rimental studies on the superconducting state of normal-state pseudogap, correlation limit. A different approach views the under-doped cuprates (see for example [4] and and it increases as the Mott essence of the high-TC phenomenon as deriving references therein), which report the presence of from doping with holes a Mott insulator [2]. two energy scales associated with nodal and insulating phase is The strong correlation viewpoint has not been antinodal regions. approached. yet developed into a fully quantitative theory and whether the weak- and strong-coupling pictures We therefore consider the two-dimensional are qualitatively or only quantitatively different is Hubbard Model: Authors an important open issue.

† M. Civelli (ILL) H= -i j ti j c i c j + U i n i † n i M. Capone The development of Dynamical Mean Field (SMC, CNR-INFM and University of Rome, Italy) Theory (DMFT) and its cluster extensions [3] A. Georges provide a new path to investigate strongly corre- Where ci destroys an electron with spin = , † (CPhT and CNRS, Ecole Polytechnique, France) lated systems. These methods construct a mean- on site i, ni = c i ci is the number operator

K. Haule and G. Kotliar field theory for Hubbard-like models using a clus- and tii is the chemical potential. Only next- (Rutgers University, NJ, USA) ter of sites embedded in a self-consistent bath. neighbour t and nearest-next-neighbour t’ = - 0.3t O. Parcollet (CEA and CNRS-Saclay, France) T.D. Stanescu (University of Maryland, USA) Spectroscopy, NEUTRONS FOR SCIENCE modelling and theory

Figure 2: : Panel A: energy-gaps from CDMFT results. We show as a function of doping the antinodal energy gap tot (circles), obtained from the spectra of panel D in figure 1, decomposed in a normal contribution nor (squares), obtained from panel B in figure 1, and in a superconducting contribution nor (diamonds).

Panel B: the two energy-gaps Esc (superconducting) and Epg (pseudogap) from different experiments (figure taken from reference [4]).

hoppings are considered. The on-site repulsion nodal region (panel B), a quasiparticle peak is tot as the monotonically increasing antinodal is set at U=12t. We implement CDMFT with also found at the Fermi level for doping > 0.08. gap observed in cuprates superconductors, the Lanczos method on a 2·2 plaquette, which For < 0.08, however, the spectral weight shifts while the superconducting gap sc is decreasing allows study of a d-wave superconducting state. to negative energies signaling the opening of in approaching the Mott transition. a pseudogap, whose size increases as 0. Our main result is the presence of two energy- The approach to the Mott transition is charac- The concept of two energy gaps with dis- scales on the under-doped side of the phase terised by a strong reduction in the area of the tinct doping dependence in the cuprates has diagram. This can be shown directly from nodal spectral peak Znod, which is plotted in recently been brought into focus from an analysis an analysis of quantities defined inside the panel C (green circles). We also plot the area of of Raman spectroscopy, and photoemission 2·2 cluster, which are the output of the CDMFT the antinodal peak Zanod, which shows a constant experiments [4], which have revived experimen- procedure [5]. However, in order to make value upon the opening of the pseudogap. In tal and theoretical debate (see also panel B contact with experimental observables, we panel D, we restore ano 0, and examine of figure 2). Our theoretical dynamical extract the momentum-resolved Green’s function the actual superconducting solution. The super- mean-field study of superconductivity near the † G(k,t) = -i from the local cluster conducting gap opens in the antinodal region Mott transition establishes the remarkable coexis- quantities. For this we employ a periodisation pro- (the nodal region is practically unaffected). For tence of a pseudogap, stemming from the cedure, which restores the translational invariance doping > 0.08 the spectra are almost sym- normal self-energy, with superconducting gap, of the lattice [5]. The imaginary part of the time- metric around the Fermi level, as in a standard stemming from the anomalous self-energy. energy Fourier Transform e i t ImG(k,t) dt yields superconductor. The two gaps present opposite trends with the spectral function A(k,), which is measured In contrast, close to the Mott transition the pseu- decreasing doping. in photoemission spectroscopy. In order to dogap, which originates from the normal com- physically interpret our results as compared with ponent, is superimposed on the superconducting experiments, we first disentangle the normal gap, resulting in asymmetric spectra. References from the superconducting contribution in A(k, ) [1] K.H. Bennemann and J. B. Ketterson, (which is possible within our scheme by sim- We finally turn to the superconducting energy- Physics of Superconductors II, Springer- ply setting the anomalous self-energy ano = 0). gap in figure 2 (panel A). We evaluate the Verlag Berlin Heidelberg New York (2004) A(k,) is shown in figure 1. The k-points along antinodal gap in the superconducting state t o t the nodal and antinodal directions are operati- by measuring the distance from the Fermi level [2] P.W. Anderson, Science 235 (1987) 1196 vely defined as those where the highest peak ( = 0) at which spectral peaks are located in [3] G. Kotliar et al., Rev. of Mod. Phys. is observed in A(k, ). Their actual values are panel D of figure 1. The normal contribution nor 78 (2006) 000865 shown in the inset of panel C of figure 1. Near is extracted from panel B of figure 1. We also [4] S. Huefner et al., arXiv:0706.4282 the nodal point (panel A) a quasiparticle peak display the anomalous contribution to the antino- 2 2 2 is well defined at the Fermi level ( = 0) and dal gap sc = tot - nor. The appearance of nor [5] M. Civelli et al., Phys. Rev. Lett. 100, decreases by decreasing doping. In the anti- coincides with a downturn in sc. We interpret 046402 (2008)

072 Annual Report 2007 073 NEUTRONS Millennium programme FOR SCIENCE and technical developments

Millennium programme Technical and computing developments New experimental techniques

The ILL is a mature and vibrant institution changing and adapting to new challenges. It has proved itself as a Initial discussions have already begun on a further research facility for both external users and ILL staff. phase of the programme: phase M2 will run from The continuous evolution of the Institute is exemplified 2013-2016 and promises exciting new possibilities. by the Millennium Programme, which is now well The vision of a new cold source or a partnership on established as a one of the Institute’s continuous very high magnetic fields with our neighbours on technical development activities. the Polygone Louis Néel site could open up major By the end of 2008 its initial M0 phase will have innovations in the years to come. provided us with brand new instruments such as IN5B and FIGARO and will have evolved into its M1 phase The development of new instrumentation whilst for the 2008-2013 period. simultaneously furnishing quality technical services under the user programme is an exacting art. The continuous evolution of the Institute is To ensure optimum performance, a full-fledged management system was introduced for the Millennium exemplified by the Millennium programme Programme. The projects all share identical and transparent project management procedures (for both Under M1 we will be focusing on five scientific and technical aspects), with well defined new instruments and their neutron infrastructure. steps, clear deliverables and reports at each milestone. Four different instruments will be re-sited at more This ensures that the scientific programme maintains its suitable positions with increased neutron flux. momentum and that we optimise the allocation of our The size of the official instrument suite will be necessarily limited human and financial resources. maintained with the decommissioning of seven older instruments. Major changes are also planned for our There are a number of other projects outside the sample environment facilities and ancillary equipment, Millennium Programme that contribute to the continuous the introduction of new cryostats and superconducting development of the ILL instrument suite. magnets in particular. Four instruments will be We are currently working on the new CCD alignment upgraded for improved performance at moderate cost. camera and beam monitors, a new generation of Detailed plans for some of these projects have not neutron detectors, polarimetric neutron techniques, yet been signed and sealed; collaboration with our neutron optics design, neutron guide alignment external partners remains on the agenda, for this has techniques and instrument control software. always been one of the strengths of the ILL’s It is such continuity in development that underlies scientific and technical programme. the ILL’s strength in its field.

2007 was a year of intense activity and rigorous planning. The results of these endeavours are now beginning to feed through.

José Luis Martinez Associate Director

076 Annual Report 2007 077 Millennium programme and technical developments The Millennium Programme

The Millennium programme passed an important milestone in

2007 with the formal Figure 1: The polarisation components of the new small-angle scattering instrument D33. approval by the Steering Committee of the ILL of The second phase of the ILL Millennium Program- range; WASP – a high intensity, wide angle its plans for the future. me foresees the construction of five new instru- spin-echo spectrometer; SuperADAM - a pola- ments: D33 (figure 1) – a small-angle scattering rised reflectometer and a German-Swedish As the current (‘M0’) instrument optimised for materials science and CRG. phase comes to an magnetism; IN16B (figure 2) – a backscattering The first four of these instruments will occupy spectrometer with a high-efficiency phase space end positions of new guides, some of which will end, momentum will transformer; ThALES (figure 3) – a cold neutron also service and enhance the flux of other instru- be maintained through triple-axis spectrometer with a wide kinematic ments. Several upgrades will also be made. the launch of a second (‘M1’) phase. This will furnish ILL with 5 new and 4 upgraded instruments over the next 6 years.

Figure 2: IN16B, a new back-scattering spectrometer with a high-efficiency phase-space transformer.

Author A. Harrison (ILL) Millennium programme NEUTRONS FOR SCIENCE

The beryllium-filter of IN1 will be replaced by a new generation analyser that will provide unpre- cedented angular acceptance (2.5 sterrad) with a significantly improved energy resolution and a signal-to-noise ratio boosted by two orders of magnitude in the LAGRANGE project.

A key feature of an upgrade to D17 will be higher detected flux – particularly for smaller samples – and the facility for polarised time-of- flight measurements; IN4 will receive essential maintenance to maintain an important range of Q and ␻ within the ILL instrument suite. These developments will require extensions to both guidehalls – ILL 7 and ILL 22 – to accom- modate new, large instruments.

Finally, sample environment will be boosted, primarily through the provision of new magnets, Figure 3: ThALES, the next generation cold three-axis spectrometer using state-of-the-art optics. furnaces and cryostats.

Many of the new instruments supersede older machines which will be decommissioned: the next few years will see the withdrawal of D1A, DB21, IN10, IN3, IN14, IN16, IN11 and ADAM. A long reactor shut-down is scheduled for 2011 while work on the in-pile section of new guides for ILL22 and ThALES takes place.

2007 has also seen the completion or com- missioning of several M0 phase instruments. The thermal neutron diffractometer D19 has been a fully-scheduled instrument from October 2007 but still continues to improve through refinement of the data analysis software, crucial to large-area multidetector instruments of this type.

The first stages of commissioning of LADI-3 – a new Laue diffractometer for protein crystal- lography - have shown an increase by a factor of 2-3 in the efficiency of readout of the image plate relative to the system used in the original LADI-1 instrument.

The upgrade of the high-resolution two-axis diffractometer D2B has been completed through the installation of the new sample environment changer which can automatically move not only multiple cassettes of sample cans, but also entire pieces of equipment, including a new, dedicated 6T magnet, a cryofurnace, or a displex chiller. Figure 4: The multiplexed secondary spectrometer FlatCone operating on IN20.

078 Annual Report 2007 079 Millennium programme and technical developments

Figure 5: FIGARO, a new horizontal reflectometer to investigate fluid interfaces.

D7 – a diffuse scattering spectrometer with There are also ongoing projects that will come that will supply two instruments in level polarisation analysis – received the final to fruition in 2008. C of the reactor: GRANIT, intended to analyser/detector bank in January 2007, Much of the guide for the new horizontal explore gravitational states, and CryoEDM, marking the completion of the project one reflectometer FIGARO (figure 5) was a CRG instrument designed to search for, year ahead of schedule; the revamped instru- installed during the summer of 2007, while or set an upper limit on the electric dipole ment enjoys an increase by more than a space was made for the instrument through moment of the neutron, and which will be factor of 70 in effective counting rate, together the relocation of D16 to ILL 22. Most of moved from its current position in ILL 22 when with an improved energy resolution – the key components of FIGARO such as WASP is installed. from ⌬E/E1 = 11% to 4 % - provided by a new the choppers and prototype detector have chopper and slit. been successfully tested, and the instrument The upgrade of the small-angle scattering and the rest of the guide is on course for instrument D11 is also set to be finished during FlatCone – a versatile multiplexed secondary completion and commissioning over the first 2008, involving a complete refurbishment spectrometer for TAS instruments is now delive- two reactor cycles of 2008. from the guide through the tank to the detector ring impressive results as a fully-scheduled instru- and its electronics; a USANS option that has ment, having successfully demonstrated that FIGARO requires a wide but shallow the potential to go down to Q = 1 x 10-5 Å-1 the tilting options works well both in terms of beam which is taken from the lower part is being developed at ILL and in collaboration mechanical control and the optics of the instru- of the H17 beam port; the upper part within a joint research activity funded by FP6 ment for such extended geometries. (figure 4) is channeled through a separate guide (NMI3 project). Millennium programme NEUTRONS FOR SCIENCE

of cryogen-free cryostats continues to broaden, with new, rapid-cooling devices for Eulerian cradles that are available for diffractometers D9, D10 and D15, as well as relatively high- power devices for a 10 T asymmetric magnet.

Work on NOMAD, the instrument control software that provides the same framework across ILL, is focusing on ensuring that it is as stable as possible on the instruments on which it is currently installed; we anticipate an increasing implementation over the following few years, during which time the older system, MAD, will continue to be supported.

Figure 6: IN5 secondary spectrometer flight chamber with the inset showing one of the cassettes of the 3m position-sensitive detectors.

The third project due to be completed in 2008 this will give an increase by a factor of 6 to the is the upgrade of the secondary spectrometer detected flux on this instrument. of time-of-flight spectrometer IN5 (figure 6). The massive - 17 ton - time-of-flight vacuum The Millennium Programme has also seen chamber for the secondary spectrometer was great progress with respect to infrastructure. delivered in three sections and assembled on The world record in polarisation of 3He spin stands in the 'Hall d’Essais' workshop to test its filters on an instrument continues to rise, now vacuum seals and also the mounting of 12 cas- hovering at 80% on the Tyrex station equipped Figure 7: Installation of the detector cassettes settes of linear PSD detectors whose in-house with zero-field ‘magic box’ devices for carrying inside the flight chamber of the IN5 secondary fabrication was completed this year (figure 7); filled cells to where they are used. The range spectrometer.

080 Annual Report 2007 081 Millennium programme and technical developments Renaissance of the IN5 time-of-flight spectrometer

The IN5 high-precision direct-geometry spectro- The secondary spectrometer meter located on the H16 cold neutron guide PSD technology has already been applied on has been undergoing upgrading for almost time-of-flight instruments but IN5 will be the first 10 years. Following the primary spectrometer cold-neutron spectrometer equipped with such (neutron guide and disk chopper) completed at detectors. This will allow probing of the high- the end of 2002, the secondary spectrometer resolution energy range covered by cold neutrons (from the sample to the detectors) will mark a complementing the thermal instruments using such new milestone in the life of this 30 year old detectors. Progress in electronics has relaxed the instrument. constraints on the detector length. The required spatial resolution on IN5 will be achieved with The primary spectrometer upgrade gave a 3 metre-length detectors. notable increase of the neutron flux at the sam- An array made of such long tubes modifies the ple, enlarged the accessible resolution range shape of the detector assembly which is now no and improved the reliability of the instrument. longer tangent to a sphere but cylinder-shaped. The year 2007 has seen The new secondary spectrometer promises a Despite some disadvantages, the cylindrical the completion of key parts breakthrough in the cold neutron time-of-flight shape allows simplifications of the design of the of the IN5 new secondary technique. secondary spectrometer, e.g. detector mounting. spectrometer. Combined with the increase of the effective The position sensitive detectors The manufacture detection solid angle, the qualitative novelty will The PSDs will cover the inner back surface the be a position sensitive detector (PSD) array in a chamber 4 m from the sample (see figures 1 and 2). and tests of the Position vacuum time-of-flight chamber. This improvement The total detection area will be six times larger Sensitive Detector (PSD) in detection aims at allowing single crystal stu- than before and will boost the neutron count-rate panels have been completed dies in addition to conventional spectroscopy. by the same amount. and the time-of-flight vacuum chamber that will host the detectors has been delivered to the ILL. Pre-assembling and various tests will now run up to the installation at the instrument position by early 2008.

Figure 1: Vertical slice along the beam axis showing the last choppers, the sample chamber, the detector array, the flight chamber and the detector shielding (Image courtesy of B. Grenappin).

Authors Figure 2: Three detector units mounted inside the time-of-flight chamber. The inner chamber height at detector position is 3.5 m; the detector unit full height is 3.2 m. J. Ollivier, L. Didier and H. Mutka (ILL, on behalf of the IN5 project team) Millennium programme NEUTRONS FOR SCIENCE

32 detector tubes are grouped in a single panel defining a detector unit sharing the same volume of gas. This unique design has been patented by the ILL Detector Group. Positioning of the units in the flight chamber has been optimised for minimal distances between panels in order to maximise the effective detector area and to avoid gaps in the experimental spectra. The gas pressure results in 80% detection effi- ciency at IN5’s maximum flux. Such efficiency is suitable for the needs of low-energy scattering, limiting the quantity of 3He to be used. The low pressure also allows the thickness of the tube walls to be reduced to a minimum without compromising on security. Design and manufac- turing of the PSDs have been realised in-house by the ILL Detector Group with the help of a subcontractor. Production of the 13 units (12 in operation and one spare) has taken a full year and was finished at the end of June 2007.

The time-of-flight chamber In order to obtain a seamless and homogeneous detector surface from scattering angles as low a as 2o to up to 140o, the chamber is designed to withstand a primary vacuum. The massive Figurea 3: IN5 with its new neutron shielding as seen from above (a). The inside of the protection shows the vacuum-tight chamber is made of aluminium aluminium frame and the neutron absorber (b). The windows will allow direct access to the detector electronics giving a fully nonmagnetic environment around mounted on the back of the flight chamber. the sample area. The large detector solid angle as seen from the neighbouring IN6 instrument as well as with the sample, is the reason for the absence of a win- new time-of-flight TOFTOF in Munich has shown dow between the sample and the flight chamber. that IN5 achieves a similar signal-to-noise ratio This should not interfere with the frequent chan- as these instruments. ges of sample environment on IN5 (cryostats, furnaces, magnets...) since, with a properly The first milestone: designed pumping system, the nominal vacuum the temporary secondary spectrometer can be achieved in less than 2 hours despite A first milestone was the reopening of the instru- the large volume to evacuate. Manufacturing ment to users after replacement of the detector of the chamber by a British subcontractor near shielding and the digging of a recess in the Cambridge took nearly 15 months, under the floor in order to accept the new larger flight tight control of the ILL design office. chamber. It was also necessary to reinforce the floor because of the weight of the new secon- b The background protection dary spectrometer. This operation did not affect (detector shielding) scheduled users since all the work was carried b In order for the combination of the detectors and out during the long shutdown required for the ILL new detectors, every effort has been made to flight chamber to perform appropriately the neu- refit programme. allow the installation of a wide range of sample tron background must be as low as possible. environments. The non-magnetic chambers will According to previous measurements, within the Installation, commissioning and future allow high magnetic fields. A specific compen- available space, weight and cost limitations, Started in 2004, the secondary spectrometer sated coil with an asymmetric opening in order a layered structure made of a high-density project is expected to be completed before to cover a maximum detector area is to be polyethylene neutron moderator, with an inner commissioning of the new instrument during the developed in the future. lining of 5 mm of B4C-charged polyurethane second reactor cycle of 2008. 2008 will see Furthermore, the size of the sample chamber was installed in spring 2006 (see figure 3). the renaissance of IN5, which started with the will enable a polarisation device (3He polariser, The new shielding that encloses the present primary spectrometer project 10 years ago. flippers and XYZ coils) to be installed. A beam unitary detectors has reduced the background The new IN5 will have nothing in common with polariser and a hyper-focusing nose guide for by an estimated factor of four when compared the former 30 year old instrument, opening up concentrating the beam on tiny single crystals to the former shielding. A comparison with the new fields of physics. Indeed, in addition to the have also been foreseen.

082 Annual Report 2007 083 Millennium programme and technical developments The remarkable relation between neutronics and picnics, and how wasps can help

Artificial intelligence tools, based on biological processes in nature, provide the means of designing and improving complex neutron instrumentation and optics, rspb-images.com often exceeding the design capabilities of human beings Anyone who enjoys picnics will have noticed the available instrumentation: replacing aging the ability of wasps and ants to find exactly components, and upgrading instruments to take by a significant margin. where you have placed your cakes, wine and advantage of progress in instrumentation. Applying software techniques beer. And, once the tasty snacks have been discovered, the number of uninvited guests Improving existing instrumentation often involves modelled on the searching rapidly increases. Simple algorithms can easily some kind of focusing. This works well in cases behaviour of insects, replicate this efficient searching behaviour, where a larger beam divergence (and hence tolerant of noise caused by sampling statistics, worse angular resolution) is acceptable. For an birds and fish, and local optima (not everything that smells nice instrument such as IN5, the 20 mm horizontal we have developed provides food!). beam component can be efficiently focused for a focusing multi-channel small samples using a simple parabolic guide. There is a strong demand in the neutron com- On the other hand, the vertical direction is not guide system, munity to increase the rate of data acquisition, so easy, at 60 mm height and already with an the design of which could be i.e. the number of counted neutrons, reducing m = 4 divergence. We have been developing the time and/or minimum sample volume for an massively-focusing beam optics based on multi- rapidly customised to fit experiment. This can be achieved by building channel guide techniques, to focus the beam a particular instrument’s needs, brighter sources, and a number of these are onto a 2 x 2 mm sample. The guide essenti- enabling experiments coming online at present. The ILL can remain ally consists of a vertical array of many curved, competitive by making more efficient use of converging guides. The problem is that the on small samples.

Authors P.M. Bentley (HMI, Berlin, Germany and ILL) K.H. Andersen (ILL) Technical and computing NEUTRONS FOR SCIENCE developments

geometry of one guide channel affects the a group the collective intelligence emerges and on multiple cores, a design can be optimised for an optimum geometry of the other channels. the efficiency increases, in the absence of a instrument at a given wavelength within a few days. Simultaneously optimising all channels is a centralised organisational structure. A similar search of a noisy 47-dimensional parameter genetic-algorithm approach has produced, for The swarm was free to add or remove channels as space, full of local optima. example, new jet-engine technology [1], but for necessary, and, for this particular IN5 model at 5Å, neutron purposes we have shown that a particle settled on a design with 5 channels, shown in figure 1. This is where the social insects come in. swarm is more efficient than a genetic algorithm We expect a 9-fold increase of the data acquisition We used particle swarm optimisation, bor- (article in preparation). rate on an IN5-like instrument, with a vertical diver- rowed from the artificial intelligence commu- gence of 10º. In comparison, at the same wavelength nity, which exhibits machine learning, and The agents search the parameter space for the the best human design was able to achieve a gain is closely related to evolutionary algorithms. maximum number of neutrons hitting the sample. factor of 6, and a single-channel doubly-parabolic At the core is a population of agents (‘insects’) For the first time, we attached a machine-lear- guide gives a gain factor of 4. that are primitive, independent, and free to ning algorithm to a heavily-benchmarked Monte explore the parameter space. They remember Carlo neutron ray-tracing program. The swarm In conclusion, we have demonstrated that by coupling where they have been, and they are able explores the topology of the parameter space current artificial-intelligence technology directly with to communicate their findings to the group, by sampling it with a simulation of 1 million state of the art Monte Carlo techniques, we are able to just like wasps, honeybees and ants. When neutron trajectories. Making use of modern improve the design of complex neutron devices where acting alone, their search is inefficient, but in CPU technology and running swarms in parallel traditional human design methods become unfeasible. There is no technical reason why this full simulation method cannot be used to design entire instruments, in light of recent successes in spin echo instrument design [2]. We aim to make this approach available to instrument designers as a routine tool for designing modern neutron instrumentation and optics in the immediate future.

References [1] D.J. Powell, S. Shing Tong, M.M. Skolnick, “ EnGENEous domain independent, machine learning for design optimisation ”, Proceedings of the third international conference on Genetic algorithms (George Mason University, USA, 1989). See also http://www.geae.com/ engines/commercial/ge90/

Figure 1: A vertical cross-section through the multi-channel guide designed using particle swarm [2] R. Hölzel, P.M. Bentley, P. Fouquet, optimisation. White regions are empty space, red shaded regions are super-mirror coated mountings. “ Instrument design and optimisation using The exit of the existing guide system is shown as a pair of black lines on the left. genetic algorithms ”, Rev. Sci. Inst. The 2 x 2 mm sample is shown as a green block on the right. 77 (2006), 105107

084 Annual Report 2007 085 Millennium programme and technical developments An inexpensive CCD neutron alignment camera

However new interlock systems, while impro- Cooled, image-intensified CCD cameras were ving safety, have made it more difficult to use developed by several laboratories long ago a manual device such as the Polaroid came- and at ILL by Toni Heidemann, Roland Gähler ra. And commercial film cameras have been and others. They are important for neutron largely replaced by CCD cameras, with millions tomography, where the highest resolution and spent on development. sensitivity are essential, but are still too large and expensive for our purposes. A search for Two years ago, Bachir Ouladdiaf replaced the the modern equivalent of the Polaroid camera old wet-film crystal alignment camera with a turned up CCD cameras used for video new cooled image-intensified neutron CCD sys- surveillance and amateur astronomy, where tem, which is ten times more sensitive and much high sensitivity is obtained by frame inte- easier to operate. The resulting OrientExpress gration rather than image intensification. Laue diffractometer has been a huge success, Such cameras are relatively cheap and do Simple techniques are often and is now being marketed commercially by not need to be cooled for integration over a Photonic Science UK. An even more powerful few seconds. the most effective. machine (Cyclops) is under construction. The neutron Polaroid camera is an excellent example of the use of an existing commercial device in an essential new role – to ensure that the sample is actually within the neutron beam! This has saved countless hours of lost beamtime since the first Polaroid cameras were constructed for most ILL instruments 30 years ago.

Figure 1: The compact version of the CCD neutron alignment camera with a nominal sensitive area of 80 x 60 mm, together with its optional 7“ (18cm) TFT monitor, alternative USB-2 PC adapter, and electronic exposure controller.

Authors A. Hewat (ILL, now retired) P. Falus (ILL) Technical and computing NEUTRONS FOR SCIENCE developments

The CCD alignment camera (figure 1) is almost as compact as the old Polaroid camera, and has the great advantage that it can be operated remotely to give an almost real-time image of the neutron beam. Monitoring of the sample in the beam becomes a routine part of the experi- ment, not a manual procedure to be skipped by impatient users.

Figure 2 shows the new camera mounted on an articulated arm built by IN15 technician, Claude Gomez. To accommodate the various instrument configurations the camera was moun- ted on a triple jointed arm, based on a commer- cial product designed for holding micrometer dials. Using this arm the camera could be put in position with one hand and then locked in place with the other hand. The signal from the camera is sent through a video splitter to feed an LCD screen at the sample position for manual cryostat alignment, and it also feeds a frame grabber on the control computer to aid compu- terized positioning. It takes literally 5 seconds to position the camera or to stow it away, and there is always a screen to look at nearby. There is no excuse not to use this camera!

The low cost of this simple CCD camera has meant that over 30 examples have alrea- dy been made for most instruments at ILL, with Jean-Claude Tribbia machining all of the aluminium camera boxes. A small company (NeutronOptics) has been set up to satisfy the demand from other laboratories. In collabora- tion with PSI Switzerland, new scintillators will be used on future cameras, and with the help of the Japanese maker of the CCD unit, an unlimi- ted exposure model is being tested for weaker neutron beams. Figure 2: A compact CCD camera on an articulated arm on IN15. The articulating arm is made of stainless steel and the 3 movable joints are simultaneously lockable by Further details are available on http://www. turning the black lever. neutronoptics.com.

086 Annual Report 2007 087 Millennium programme and technical developments Hydrogen positions made easy

Hydrogen is a key element whose functiona- neutron studies but these techniques are of lity stretches from geochemical materials (e.g. limited applicability due to the cost and time for clay minerals, cements), through key inorganic deuteration or the impossibility of growing large compounds (e.g. catalysts, organometallics [1], single crystals. Deuteration may also affect the coordination complexes and hydroxides/hydrates) material’s properties, e.g. in hydrogen-bonding and materials [2] (e.g. polymers, ferroelectrics, and ferroelectricity. hydrogen storage media, proton conductors/ fuel cell components) to supramolecular and fra- The diffractometer D20, operating in its high mework systems (e.g. aluminosilicates, solvates takeoff-angle geometry with the variable vertical and clathrates). Determining the role of hydro- focusing Ge(113) monochromator, provides gen in the structures of these materials is thus of optimal resolution (~⌬d/d of 2 × 10-3) across the utmost importance as it often controls their a large Q-range (0.1 - 9.5 Å-1) for unit cells up properties and, hence, derived applications. to 1000 Å3, larger in high symmetry cases. A very high count-rate is retained due to the The determination of hydrogen Due to the weak scattering of X-rays by hydro- combination of a high flux on the sample cou- positions in most inorganic gen, neutron diffraction is the obvious choice for pled with a large detector area and counting materials or organometallics locating it. However, the incoherent scattering times depend on the structural complexity of of neutrons by the 1H isotope normally leads the material (unit cell volume, space group and no longer requires sample to high backgrounds, very long counting times number of unique atoms) and sample volume, deuteration or the growth and noisy data sets using traditional powder but it has been shown experimentally that high neutron instrumentation, from which the extrac- quality data can be collected in minutes to of large single crystals. tion of hydrogen positions is so poor as to a few hours. Where data remain somewhat Hydrogenous materials studied be not worthwhile. Certain problems can be noisy, due to structural complexity or very high on the D20 diffractometer, overcome by sample deuteration or single crystal hydrogen content, useful information concerning operating in optimised resolution mode, produce excellent quality diffraction data above the large, smooth, incoherent background. Profile analysis of these data, sometimes in combination with X-ray diffraction information, allows the precise and accurate determination of the hydrogen positions, including those in crystallographically-complex compounds.

Figure 1: The profile fit to data collected from Bi(NO3)3.5H2O. Inset: pre-background subtraction showing the high incoherent scattering but a typical signal to noise ratio of 100,000:500

Authors M. Weller (University of Southampton, UK) C. Wilson (University of Glasgow, UK) P. Henry (ILL) New experimental techniques NEUTRONS FOR SCIENCE

refinement allowed determination of hydrogen- bonding patterns and subtle effects such as elongation of OH distance and changes in O(D)-H....O(A) bond angles as a function of O(D)----O(A) distance.

Hydrated and adsorption complexes of zeolites Zeolites are widely used in the chemical industry including applications in environmental pollution control (ion exchange), molecular adsorption (e.g. gas separation and solvent drying) and catalysis. A full understanding of their structures, Figure 2: A polycrystalline mass of the rare natural zeolite goosecreekite (left). The structure of goosecreekite including hydrogen positions of any adsorbed showing the full water positions, including precisely determined hydrogen, from D20 data (1h) (right). [4] molecules, is therefore crucial in the optimiza- tion of these materials for their applications. A study of the naturally occurring goosecreekite [4] (GOO topology) has located the water mole- cules in the structure, figure 2, and an in situ, variable temperature decomposition study - pos- sible with polycrystalline materials - has permitted changes in structure which occur as a function of water content to be determined.

Organometallics Hydrogen atom positions in organometallic compounds are often central to controlling the bonding and properties including catalysis and C-H bond activation. Examples include diffe- rent types of direct metal-hydrogen bonds and agostic hydrogen-bonding [1]. Studies of Zeiss’s Figure 3: The structure of Ti(C6H5CH2)4 refined using a joint Powder Neutron Diffraction (PND) - Single Crystal X-ray Diffraction (SXD) analysis with unconstrained hydrogen positions (left). The titanium coordination environ- salt (KPt(C2H4)Cl3.H2O) and titanium tetrabenzyl ment showing no abnormally short Ti-H interactions and hence no agostic bonding in this compound (right). Ti(C6H5CH2)4), figure 3, have shown that refined hydrogen positions can be extracted for these organometallics of reasonably high structural hydrogen can still be extracted, particularly A simple example, gypsum CaSO4.2H2O, was where the data set is analysed in conjunction used as a test sample in this work to determine complexity (about 60 atoms in the asymmetric with X-ray diffraction data. We have shown that how quickly accurate and precise hydrogen unit, 50 atom% hydrogen). the implementation and application of metho- positions could be extracted for a material dology now allows routine hydrogen position containing 33 atom% hydrogen. This demons- definition from readily available material, i.e. trated that in under 30 minutes an optimised References small easily synthesised quantities 1-2 g and crystallographic model (as good as that determi- [1] W. Scherer and G.S. McGrady, Angew. Յ in polycrystalline/small single crystal ( 50μm) ned from single crystal neutron diffraction data) Chem. Int. Ed. 43 (2004) 1782 form. Initial commis-sioning experiments have could be refined. concerned a variety of important hydrogenous [2] T. Steiner, Angew. Chem. Int. Ed. structure types. 41 (2002) 48 Diffraction data from a 2g sample of Bi(NO ) .5H O were collected in 1 hour on Metal salts 3 3 2 [3] TF. Lazarini, Acta Cryst. C41 (1985) 1144 D20 (␭ = 1.87Å), figure 1. Profile fitting in and coordination compounds GSAS and Fourier difference methods rapidly [4] P.F. Henry, M.T. Weller, C.C. Wilson, Metal salt hydrates play important roles in a located the (previously unknown, [3]) positions Chem. Commun. (2008) DOI: 10.139/ number of chemical and geochemical areas. of 10 unique hydrogen atoms. Full unconstrained b719464a

088 Annual Report 2007 089 Millennium programme and technical developments A new high-resolution angular interferometer for gamma-ray spectroscopy

Measuring picoradian angles This is done by diffraction at perfect Si crystals measuring the very small diffraction angles Two approaches are currently proposed in in absolute terms. The goal uncertainty order to be able to link a new definition of the for the determination of N ·h is 10-8, which kilogram to a fundamental constant. The first A requires an adequate accuracy for the diffrac- project, the so called ‘Watt-balance’ [1], sug- tion angles’ measurement and the calibration gests linking the kilogram to Planck constant h. of the apparatus. The second approach, the so called ‘crystal

density’ [2], proposes to measure Avogadro A key step towards a new NA·h measurement

constant NA and define the kilogram via the mass is a new optical interferometer with 10 prad 12 of a free carbon atom: 1000/12·NA·Ar ( C). precision and linearity over a total measu- Additionally one could also determine the rement range of 20° and high stability of energy equivalent to the mass of a 12C atom, about 0.1 nrad/hour (figure 1).The interferome-

leading to the fundamental constant NA·h, ter follows a Mach-Zehnder layout, which allows The kilogram is the only but a direct measurement of the energy equiva- a strict separation in space between all beams. remaining fundamental unit lent is difficult since small masses correspond to This avoids unwanted mixing, which would enormous energies. However, measuring the lead to non-linearity in the angle measurement. within the SI system mass and energy balance in a thermal neutron The interferometer is designed such that we that is defined in terms of capture reaction offers an attractive possibility have the possibility to measure the rotation of to realise this concept. The ILL plays a funda- both spectrometer axes using a single set of a material artefact. mental role in this part of the project with the optical elements. This highly symmetric layout Therefore, one of the major GAMS high-resolution gamma-ray spectrometer. increases the stability and the accuracy of The key difficulty in the experiment is a precise the angle measurement by self compensating tasks of modern metrology is absolute determination of gamma-ray energies eventual drift of the apparatus. All the optical the redefinition of emitted after the thermal neutron capture reaction. elements are high quality fused silica pieces the kilogram on the basis of a natural quantity or of a fundamental constant. The ILL gamma-ray spectrometer GAMS, with its new optical interferometer, can play a crucial role in this attempt.

Figure 1: The prototype of the new interferometer mounted on the GAMS5 spectrometer for the functional tests.

Authors P. Mutti, F. Cecillon, M. Jentschel, J. Krempel, T. Mary, G. Pigny, J. Ratel and F. Rey (ILL) New experimental techniques NEUTRONS FOR SCIENCE

with custom made surface treatment. In the final version of the interferometer they will be chemically bonded [3] to the ZERODUR base of the spectrometer to avoid the use of glue. All the roof-prisms and retro-reflectors used in the realisation of the optical path are hollow since in solid elements the path length is not constant with respect to rotation [4].

New laser source for the interferometer Classical interferometry allows displacement measurements of typically 10-2 of the optical wavelength. This resolution can be improved by a factor of 100 by using a different wave- length in each interferometer arm. This concept is realised in our new interferometer. Starting from a highly stabilised monodyne laser source, the single laser wavelength is split into two beams and each of them is frequency shifted. The two frequencies are obtained by mixing a difference signal of 100 kHz with a carrier frequency of 40 MHz. We have developed Figure 2: VIRTEX-4 FPGA module for phase read-out and positioning of the spectrometer axis. a Phase-Locked Loop (PLL) circuit which allows mixing the reference signal of a commercial of a VIRTEX-4 FPGA associated to an M-Module phase from the desired one. The phase infor- lock-in amplifier with a signal of a precision treating all signals from the interferometer. mation is also recorded in coincidence with signal generator. The two frequencies are The beating signals are filtered and trans- the gamma-ray signals from the HPGe detector transferred to the laser beam via Acousto-Optic ferred into square waves by high stability in the acquisition card. This supplementary Modulators (AOM). After frequency shifting, differential operational amplifiers. The phase information is fundamental to correctly interpret the laser beams are injected into the interfero- is then measured by time interval counting. the measured data since it allows removing the meter via glass fibres. The interference signal The module is driven by a master clock running at excess width, which is affecting the gamma-ray will be detected as a beat node modulation. 100 MHz which allows the 100 kHz periods peaks due to the incorrect determination of the The phase of this beat signal is proportional to to be sampled with an accuracy of ± 10 nsec. axis position during the data acquisition. the length variation of the interferometer paths This uncertainty is equivalent to 0.001 interfe- originated by the rotation of the axis. The phase rometer fringes (50 prad). The count of integer The new interferometer with its electronics gets measured relative to a reference signal fringes provides necessary information for the represents a major component of the new generated within the interferometer by newly macroscopic positioning of the spectrometer GAMS6 spectrometer, which will be used for developed phase measurement electronics. axes using DC motors. future NA·h measurements. Phase read-out The axis fine positioning is achieved using a and nano positioning electronics piezo element controlled by a voltage signal The interferometer delivers for each of the two provided by a 14 bit DAC. We have achieved References axes a measurement signal and reference a positioning resolution of 0.01 fringes, being signal. If one axis is rotated, the phase of the limited only by the amplitude of the residual [1] L.R. Steiner et al., Metrologia 42 (2005) 431 beating of the according signal changes with vibrations transmitted to the axis. To remove [2] P. Becker et al., Metrologia 40 (2003) 271 respect to its reference. The electronics has to any axis drift and to minimise those residual measure the phase change and count integer vibrations, the phase signal is used as feedback [3] US-Patent 6,284,085 B1 ‘Ultra Precision periods (one period is equivalent to one opti- for a closed loop real-time regulation mechanism. and Reliable Bonding Method’ cal fringe or to an angle of about 0.5 μrad). This regulation is based on a hardware To perform those tasks we have developed Proportional-Integral-Derivative (PID) controller [4] E.R. Peck, J. Opt. Soc. Am. a VME based electronic module consisting which corrects for any deviation of the measured Vol 38 No 12 (1948) 1015

090 Annual Report 2007 091 Millennium programme and technical developments Polarimetric neutron spin-echo demonstrated

The multifaceted dynamics of antiferromagnets and Figure 1: Schematic view of the instrument around the sample. helimagnets ask for more than the classical Neutron One way of overcoming these difficulties is regions before and after the sample position to implement a zero-field polarimeter [1] on a which are used to directly measure the energy Spin-Echo set-up (NSE). NSE spectrometer [2]. Indeed, the only way transfer at the sample. Then, we add a solid- Indeed, the neutron beam to access the components of the scattered state polariser after the first Larmor precession polarisation which are transverse to the inco- region so that the beam is repolarised, which is polarisation is not ming polarisation is to implement a zero-field necessary for handling the polarisation vector in necessarily flipped upon area around the sample position. The first reali- Cryopad. The last step comprises the installation scattering. When the sation of such a set-up has been accomplished of the Cryopad cryostat (figure 2) with its two using the third-generation Cryopad [3] and rotating nutators and the Orange cryostat used magnetic interaction vector a modified version of the Intensity Modulated to cool down the sample. is complex and/or when variant of NSE (IMNSE). The set-up finally consists of two high-field there are nuclear-magnetic Cryopad is a zero-field polarimeter based on regions split by a zero-field one (F 2 mG). interferences, the rotation of Meissner shields and μ-metal screens able to The increase of the field (of the spin-echo reso- the incident polarisation do the most generalised polarisation analysis lution) has obviously an impact on the zero-field experiments measuring all theoretically possible chamber and therefore the precision with which can be of any angle around pair-correlation functions at any point of the the polarisation vector is handled in Cryopad. or toward a specific reciprocal space. On the other side, IMNSE is a Hopefully, thanks to the combination of ␮-metal powerful technique that disconnects completely and Meissner screens, the field screening is direction and it is impossible the sample area from the NSE measurement at quite efficient and we can work at 50% of the to distinguish between a the price of some intensity losses due to the addi- nominal spin-echo resolution on the instruments tion of polariser and analyser devices [4]. SPAN at HMI with an uncertainty on the simple depolarisation due to direction of the polarisation vector of the order e.g. magnetic domains To implement Polarimetric Spin-Echo (figure 1), of 1.7 degrees at 4.5 Å. and a rotation of the we install two additional ␲/2 flippers located near the sample space. After some tuning, we can check the set-up with polarisation vector. These flippers, combined with the other two a Grafoil mounted in the zero-field chamber of ␲/2 flippers, define the Larmor precession Cryopad. In this case, an echo is obtained only

Authors E. Lelièvre-Berna, E. Bourgeat-Lami and M. Thomas (ILL) C. Pappas and P. Bentley and E. Moskvin (Hahn - Meitner Institut, Berlin, Germany) S. Grigoriev, V. Dyadkin and E. Moskvin (PNPI, Gatchina, Russia) New experimental techniques NEUTRONS FOR SCIENCE

for the components of the scattered polarisation parallel to the incident direction (null trans- verse components). With a magnetic sample for which the incident polarisation is rotated by 90° toward the scattering vector (e.g. MnSi), we have checked successfully that we can measure the spin-echo group on transverse components (figure 3).

After the successful development of this new tech- nique on SPAN (http://www.hmi.de/bensc/ instrumentation/pdf_files/BENSC_V5.pdf) at the HMI, the Cryopad was installed on IN15 (http://www.ill.eu/in15/home/) at the ILL with the help of P. Falus, B. Farago and C. Gomez, whom we expressly acknowledge here.

The measurements on IN15 completed the results on the relaxation of the excitations in MnSi and will be reported elsewhere. The pola- rimetric spin-echo option is now available on IN15, where the uncertainty on the direction of Figure 2: Installation of the Cryopad on SPAN at the HMI. the polarisation vector is 3.5 degrees at 9 Å.

This research project has been supported by the European Commission under the 6th Framework Programme through the Key Action: Strengthening the European Research Area, Research Infrastructures. Contract n°: RII3 CT-2003-505925

References [1] F. Tasset, Physica B 157 (1989) 627 [2] F. Mezei, Z. Phys. 255 (1972) 146; F. Mezei (ed.), Neutron Spin Echo, Lecture Notes in Physics Series, Vol. 128 (Springer, Heidelberg, 1980) [3] E. Lelièvre-Berna, P.J. Brown, F. Tasset, K. Kakurai, M. Takeda, L.-P. Regnault, Physica B 397 (2007) 120 -124

Figure 3: Spin-Echo Group recorded on the helimagnetic Bragg peak of MnSi with the incident polarisation [4] B. Farago, F. Mezei, perpendicular to Q and the scattered polarisation vector anti-parallel to Q. Physica B 136 (1986) 627

092 Annual Report 2007 093 The ILL member countries

• France • Germany • United Kingdom

• Austria • Czech Republic • Italy • Spain • Switzerland

• Belgium • Hungary • Poland • Sweden NEUTRONS Experimental FOR SCIENCE and user programme

User programme Instrument list Beamtime allocation Instrument performance

At its own level, the ILL too is extending its horizons.

Over the last few years, for example, we have been joined by four new Scientific Members, Poland being the latest country to acquire ILL membership, after the recent accession of Sweden, As Europe grows, so too does the European Research Hungary, and Belgium. Area (ERA). Europe’s future competitiveness, as far as research is concerned, depends most probably on its ability to develop its scientific expertise through the processes of innovation and exchange.

094 Annual Report 2007 095 The ILL member countries

• France • Germany • United Kingdom

• Austria • Czech Republic • Italy • Spain • Switzerland

• Belgium • Hungary • Poland • Sweden NEUTRONS Experimental FOR SCIENCE and user programme

User programme Instrument list Beamtime allocation Instrument performance

At its own level, the ILL too is extending its horizons.

Over the last few years, for example, we have been joined by four new Scientific Members, Poland being the latest country to acquire ILL membership, after the recent accession of Sweden, As Europe grows, so too does the European Research Hungary, and Belgium. Area (ERA). Europe' s future competitiveness, as far as research is concerned, depends most probably on its ability to develop its scientific expertise through the processes of innovation and exchange.

094 Annual Report 2007 095 Experimental and user programme User operation

The ILL Visitors Club All administrative tools for our scientific visitors are grouped together and directly accessible on the web, thanks to the Visitors Club. All informa- tion is presented in a user friendly environment. After having logged in with your own personal identification, you will have direct access to all the available information which concerns you. Users with particular responsibilities have privileged access to other tools, according to their role. The ILL Visitors Club includes the elec- tronic proposal and experimental reports sub- mission procedures, and electronic peer review of proposals. Additional electronic services Prof. Hartmut Zabel (Bochum University) have also been put in place: acknowledgement between Richard Wagner (left) of proposals, subcommittee results, invitation and Andrew Harrison (right) The ILL User Support is there letters, user satisfaction forms and so on. is the new chairman of the ILL Scientific Council to assist all our users. If you

are coming to the ILL to carry Proposal submission Submission of a standard research proposal out experiments, the User There are different ways of submitting a proposal to the ILL : Applications for beamtime should be Office is here to give you the submitted electronically, via our Electronic ·Standard submission ± twice a year ± via the Proposal Submission system (EPS), available organisational and adminis- Electronic Proposal System (EPS). on the Visitors Club web-site. Proposals can be trative support you need for · EASY access system (EASY) throughout submitted to the ILL twice a year, usually in the year. February and in September. The web system is the successful operation of · Director's discretion time (DDT) throughout activated two months before each deadline. your experiments. Neutron the year. Submitted proposals are divided amongst the · Special access for proprietary research different colleges, (see indent) according to their beams and instrument faci- and industrial users. main subject area. lities are free of charge for The ILL scientific life is organised into 10 colleges: proposers of accepted expe- College 1 - Applied Physics, Instrumentation and Techniques riments. Scientists affiliated College 2 - Theory to ILL member countries will College 3 - Nuclear and Particles Physics College 4 - Magnetic Excitations also, in general, be assisted College 5A - Crystallography with necessary travel and College 5B - Magnetic Structures College 6 - Structure and Dynamics of Liquids and Glasses daily subsistence for a limi- College 7 - Spectroscopy in Solid State Physics & Chemistry ted period. The User Support College 8 - Structure and Dynamics of Biological Systems College 9 - Structure and Dynamics of Soft-condensed Matter Team makes all arrangements

for accommodation and trans- Proposals are judged by a Peer Review Committee are held each year, approximately six weeks port and will process claims of the Subcommittees of the ILL Scientific Council. after the deadline for submission of applications. Subcommittee members are specialists in relevant There are normally 4 reactor cycles a year, for expenses after you have areas of each College and they evaluate the each of which lasts 50 days. Accepted proposals for scientific merit, assigning priorities proposals submitted by February will receive completed your experiment. and beamtime to accepted proposals. beamtime in the second half of the year and those submitted by September, in the first half Extensive information about the ILL, Before the meeting, the subcommittee receives of the next year. More detailed information on its facilities and application for beamtime a report on the technical feasibility and safety application for beamtime and deadlines are is available on our web-site of a proposed experiment from the appropriate given on our website at: (http://www.ill.eu/users). College at the ILL. Two proposal review rounds http://www.ill.eu/users/proposal-submission/ (1,1) -2- 3 Volets Papier.indd 26/03/08 10:48:20

User programme NEUTRONS FOR SCIENCE

granted ILL beamtime. Failure to do so may lead to rejection in case of application for beamtime for a continuation proposal. All ILL Experimental Reports are software-archived and accessible via the web server as PDF files (under http://club.ill.eu/cv/). You can search for a report by experimental number, instrument, college, date of experiment, title, institute, expe- rimental team or local contact. Facility for Materials Engineering Experimental reports for experiments performedThe joint ILL-ESRF Facility for Materials Engineering Easy Access System in 2007 are included in the CD-ROM of this(FaME38) provides a range of support to our The Easy Access System (EASY) grants diffrac- year' s Annual Report. users, from advice with experiment proposals tion beamtime to scientists from ILL member to advanced sample metrology. In particular, countries, who need a rapid structural characte-Out of hours support FaME38 works with users to optimise the risation of samples and data analysis. AccessWe is have actively strengthened the level of tech-experimental methodology before the start of an open all year long, and it does not go throughnical support outside working hours. To date Outexperiment. This takes the form of standardised the ILL standard proposal round and consequentof Hours Support (OHS) has been implementedspecimen mounting, digitisation of samples, peer review system. within the Instrument Control Service, the Detectordefinition of measurement macros and liaising The system offers one neutron day per cycle,Service and the Sample Environment Service. with the instrument responsible. It is recommen- on four instruments (D1A, D2B, VIVALDI and ded that users arrive at the ILL a day or two OrientExpress) to perform very short experi- prior to the start of an experiment to enable ments (a maximum of 4h per cycle) at room these off-line preparations to be performed. temperature. The users will not be invited to the The extra subsistence costs may be available ILL, but will send their samples to one of two from the SCO if requested beforehand. More designated ILL scientists (one for powder and information about this support may be found on one for single-crystal experiments), who will be the FaME38 website (http://www.ill.eu/filead- responsible for the measurements and sample min/users_files/Other_Sites/FaME38/). radiological control. The ILL will ship back the sample once the measurement is finished. You can apply for EASY beamtime on the Visitors Partnership for Structural Biology Club. More information is available at: The Partnership for Structural Biology (PSB) is a http://club.ill.eu/cvDocs/EASY_Guidelines.pdf. collaboration between the ILL, ESRF, EMBL and Submission of a proposal the neighbouring Institut de Biologie Structurale to the Director' s Discretion Time (IBS). As a centre of excellence in the field of This option allows a researcher to obtainCollaborative Research Groupstructural genomics, the PSB concentrates its beamtime quickly, without going through theinstruments research programmes on proteins and other peer-review procedure. DDT is normally used biomolecules selected for their medical interest. The ILL provides a framework in which for hot topics, new ideas, feasibility tests It shares its office and laboratory space (located Collaborating Research Groups (CRGs) can and to encourage new users. Applications for in the Carl-Ivar Bränden Building, CIBB) with the build and manage instruments on ILL beam lines Director' s Discretion Time can be submitted to Institut de Virologie Moléculaire et Structurale to carry out their own research programmes. the Head of the Science Division, Prof. Andrew (IVMS) of the Joseph Fourier University. CRGs represent a particularly successful form of Harrison, at any time. long-term international scientific collaboration. Access for proprietary research andCRGs are composed of scientists from one Partnershipor for Soft Condensed industrial users two research disciplines, and often multinational,Matter The ILL' s mission is to provide neutrons for bothcarrying out a joint research programme centredA Partnership for Soft Condensed Matter (PSCM) public and industrial research. Our Industrialaround a specific instrument. CRGs enjoy exclu-is now proposed, building upon the success Liaison and Consultancy Group (ILC) ensuressive access to these instruments for at least halfof of the CIBB. It will similarly allow our users to rapid access and total confidentiality to industrialthe beamtime available. The CRGs provide theircharacterise samples before their experiments at companies, and provides a specialised staff.own scientific and technical support and coverboth the ILL and ESRF, and to facilitate the perfor- The ILC Group is in fact composed of scientiststhe general operating costs of these instruments.mance of complementaryin situ measurements. with considerable experience and expertise Ifin there is demand from the user community andThe partnership will also develop complex neutron techniques applied to industrial R&D, andthe resources are available, the beamtime reser-sample environments for carrying out advan- it facilitates and co-ordinates all aspects of indus-ved for ILL can be made accessible to users cedvia surface and solution science experiments. trial R&D at the ILL: initial enquiries, contractualthe subcommittees. A working group of the ILL Scientific Council has questions, planning, experimental operations. concluded that the PCSM will greatly enhance All industrial research programmes are confi- the throughput, quality and scope of science dential and can be organised at short notice. in soft condensed matter performed on the ILL' s To apply for proprietary beamtime, please instruments. contact the ILC at [email protected] or consult the At the ILL Soft Matter User Meeting held in web site underhttp://www.ill.eu/industry/ . More than simply neutrons ¼ November 2006, users had the opportunity to discuss the idea of the Partnership and the Deuteration Laboratory outcome was very positive as summarised in Experimental reports A common ILL/EMBL deuteration laboratorythe Neutron News report of the workshop Users are asked to complete an experimental is available to external users. The aim of (http://www.ill.eu/fileadmin/users_files/the report on the outcome of their experiments. Pleaselaboratory contact is theto Headprovide of thea focusDeuteration for European Facility,Other_Sites/softill2006/ILL_Soft_Matter_User_ Following a recommendation of the ILL Scientific Drscientists Michael wishing Härtlein to([email protected]) make their own for further deuterated details.Meeting/Homepage.html Council, the submission of an experimentalmaterials for neutron scattering or NMR experi- report is now compulsory for every user whoments. is Information about the availability of this facility for external users is given at: http://www.ill.eu/fileadmin/users_files/ Other_Sites/deuteration/index.htm.

096 Annual Report 2007 097 Experimental and user programme Experimental and user programme NEUTRONS FOR SCIENCE Instrument list - December 2007 Instrument Layout Today

ILL instruments Neutron guide hall Reactor operational level (D)

D1A (50%) powder diffractometer operational ILL 22 D2B powder diffractometer operational D3 single-crystal diffractometer operational D4 (50% with IN1) liquids diffractometer operational D7 diffuse-scattering spectrometer operational D9 single-crystal diffractometer operational D10 single-crystal diffractometer operational D11 small-angle scattering diffractometer operational D16 small momentum-transfer diffractometer operational D17 reflectometer operational D19 single-crystal diffractometer operational D20 powder diffractometer operational D22 small-angle scattering diffractometer operational IN1 (50% with D4) three-axis spectrometer operational IN4 time-of-flight spectrometer operational IN5 time-of-flight spectrometer operational IN6 time-of-flight spectrometer operational IN8 three-axis spectrometer operational IN10 backscattering spectrometer operational IN11 spin-echo spectrometer operational Reactor hall IN14 three-axis spectrometer operational IN16 backscattering spectrometer operational Inclined guide H4 IN20 three-axis spectrometer operational PF1 neutron beam for fundamental physics operational Neutron guide hall - ILL 7 PF2 ultracold neutron source for fundamental physics operational PN1 fission product mass-spectrometer operational Vercors side (WEST) PN3 gamma-ray spectrometer operational SALSA strain analyser for engineering application operational VIVALDI thermal neutron Laue diffractometer operational

CRG instruments

ADAM reflectometer CRG-B operational BRISP Brillouin spectrometer CRG-B commissioning CRYO EDM installation for the search of the neutron electric dipole moment CRG-C operational D1B powder diffractometer CRG-A operational D15 single-crystal diffractometer CRG-B operational D23 single-crystal diffractometer CRG-B operational IN12 three-axis spectrometer CRG-B operational IN13 backscattering spectrometer CRG-A operational IN22 three-axis spectrometer CRG-B operational S18 interferometer CRG-C operational

Jointly funded instruments Test and characterisation beams

DB21 (50%) single-crystal diffractometer operational CT1, CT2 detector test facilities with EMBL OrientExpress Laue diffractometer LADI (50%) Laue diffractometer operational T3 neutron optics test facility with EMBL T13A, C monochromator test facility IN15 spin-echo spectrometer operational with FZ Jülich and HMI Berlin T17 cold neutron test facility Reactor hall ILL 5 Experimental level (C) Neutron guide hall - ILL 7 Chartreuse side (EAST) 098 Annual Report 2007 099 Experimental and user programme Experimental and user programme NEUTRONS FOR SCIENCE Instrument list - December 2007 Instrument Layout in 2013

ILL instruments Neutron guide hall Reactor operational level (D)

D1A (50%) powder diffractometer operational ILL 22 D2B powder diffractometer operational D3 single-crystal diffractometer operational D4 (50% with IN1) liquids diffractometer operational New instruments, upgrades or infrastructures D7 diffuse-scattering spectrometer operational D9 single-crystal diffractometer operational Re-sited instruments D10 single-crystal diffractometer operational D11 small-angle scattering diffractometer operational D16 small momentum-transfer diffractometer operational D17 reflectometer operational D19 single-crystal diffractometer operational D20 powder diffractometer operational D22 small-angle scattering diffractometer operational IN1 (50% with D4) three-axis spectrometer operational IN4 time-of-flight spectrometer operational IN5 time-of-flight spectrometer operational IN6 time-of-flight spectrometer operational IN8 three-axis spectrometer operational IN10 backscattering spectrometer operational IN11 spin-echo spectrometer operational Reactor hall IN14 three-axis spectrometer operational IN16 backscattering spectrometer operational Inclined guide H4 IN20 three-axis spectrometer operational PF1 neutron beam for fundamental physics operational Neutron guide hall - ILL 7 PF2 ultracold neutron source for fundamental physics operational PN1 fission product mass-spectrometer operational Vercors side (WEST) PN3 gamma-ray spectrometer operational SALSA strain analyser for engineering application operational VIVALDI thermal neutron Laue diffractometer operational

CRG instruments

ADAM reflectometer CRG-B operational BRISP Brillouin spectrometer CRG-B commissioning CRYO EDM installation for the search of the neutron electric dipole moment CRG-C operational D1B powder diffractometer CRG-A operational D15 single-crystal diffractometer CRG-B operational D23 single-crystal diffractometer CRG-B operational IN12 three-axis spectrometer CRG-B operational IN13 backscattering spectrometer CRG-A operational IN22 three-axis spectrometer CRG-B operational S18 interferometer CRG-C operational

Jointly funded instruments Test and characterisation beams

DB21 (50%) single-crystal diffractometer operational CT1, CT2 detector test facilities with EMBL OrientExpress Laue diffractometer LADI (50%) Laue diffractometer operational T3 neutron optics test facility with EMBL T13A, C monochromator test facility IN15 spin-echo spectrometer operational with FZ Jülich and HMI Berlin T17 cold neutron test facility Reactor hall ILL 5 Experimental level (C) Neutron guide hall - ILL 7 Chartreuse side (EAST) 098 Annual Report 2007 099 Experimental and user programme Beamtime allocation

Instruments 19 % The instrumental facilities at the ILL are shown in the schematic diagram on page 99. 15 % Besides the 27 ILL instruments, there are 10 CRG-instruments, which are operated by external % 2 0,6 % Collaborating Research Groups. There are currently three different categories of CRG instruments. 1 % 4% % 21 - CRG-A in which the external group leases an instrument owned by the ILL. They have 50% of the % 0,16% 2 beamtime at their disposal and for the remaining 50% they support ILL’s scientific user programme. % - The CRG-B category owns their instrument and retains 70% of the available beamtime, supporting 6 1 % 23% the ILL programme for the other 30%. 5% - Finally, CRG-C instruments are used full time for specific research programmes by the external group, which has exclusive use of the beam.

Austria Italy DB21, LADI and IN15 have a special status, since they are joint ventures of the ILL with other Belgium Poland laboratories: in the case of DB21 and LADI with EMBL and for IN15 with FZ Jülich and HMI Berlin. Czech Rep. Spain France Sweden The list of instruments as of December 2007 is summarised below (CRG instruments are marked Germany Switzerland Great Britain Others with an asterisk *): Hungary • powder diffractometers: D1A, D1B*, D2B, D20, SALSA • liquids diffractometer: D4 • polarised neutron diffractometers: D3, D23* Figure 1: National affiliation of ILL users during 2007. • single-crystal diffractometers: D9, D10, D15* • large scale structures diffractometers: D19, DB21, LADI, VIVALDI • small angle scattering: D11, D22 • low momentum-transfer diffractometer: D16 The ILL User Community • reflectometers: ADAM*, D17 • diffuse scattering and polarisation analysis spectrometer: D7 The ILL welcomed 1280 users in 2007, • three-axis spectrometers: IN1, IN3, IN8, IN12*, IN14, IN20, IN22* including 284 from France, 238 from • time-of-flight spectrometers: BRISP*, IN4, IN5, IN6, Germany and 312 from the UK (figure 1). • backscattering and spin-echo spectrometers: IN10, IN11, IN13*, IN15, IN16 Many of our visitors were received more • nuclear physics instruments: PN1, PN3, Cryo - EDM than once (for a total of 1944 visits). • fundamental physics instruments: PF1, PF2

We value feedback from our users as an The interferometer S18 and Cryo-EDM are CRG-C instruments and are not available as a ‘user’ indicator of how well our facility is fulfilling instrument. However, some beamtime on S18 is made available for prototype tests of USANS. their needs and to initiate actions when Details of the instruments can be found on the web at http://www.ill.eu/instruments-support/ this is not the case. instruments-groups/.

% % % 6 13% 8 15 5 % % 10 % 5% 14 11 % 2 % 7 % 16 % 16% % % 8 40 % %1 21 % 1

Biology Nuclear Physics College 1 College 6 Chemistry Other College 3 College 7 Engineering Physics College 4 College 8 Figure 2: Beamtime allocation in 2007: Materials Soft cond. matter College 5A College 9 distribution amongst the different research Methods and areas and colleges. College 5B instrumentation Beamtime allocation NEUTRONS FOR SCIENCE

All countries Before national balance After national balance Country Requested Requested Allocated Allocated Allocated Allocated days in % days in % days in % AR 7.92 0.04 3.67 0.08 3.67 0.08 AT 39.13 0.46 25.71 0.53 25.71 0.54 AU 45.14 0.54 24.23 0.50 24.23 0.51 BE 44.07 0.52 25.28 0.52 25.28 0.53 BG 30.33 0.36 2.00 0.04 2.00 0.04 Beamtime allocation BR 9.10 0.11 3.10 0.06 3.10 0.06 & utilisation for 2007 BY 2.40 0.03 1.60 0.03 1.60 0.03 CA 20.30 0.24 14.80 0.30 14.80 0.31 Overall, the Subcommittees of the Scientific CH 172.60 2.05 137.20 2.81 137.20 2.86 Council examined 1109 proposals requesting CN 10.02 0.12 6.27 0.13 6.27 0.13 8431 days for 2007, out of which 811 propo- CZ 37.94 0.45 36.19 0.74 36.19 0.75 sals received beamtime, allocating 4573 days DE 1168.58 13.86 649.60 13.30 659.27 13.75 of beamtime on the different instruments. DK 21.88 0.26 19.82 0.41 19.82 0.41 EG 7.50 0.09 0.00 0.00 0.00 0.00 The distribution of beamtime for these experi- EMBL* 17.00 0.20 12.40 0.25 12.40 0.26 ments amongst the different research areas and ES 384.06 4.56 203.13 4.16 189.78 3.96 colleges is shown in figure 2. ESRF* 19.45 0.23 9.93 0.20 9.93 0.21 FI 5.00 0.06 4.30 0.09 4.30 0.09 FR 1317.06 15.62 756.91 15.50 764.51 15.94 The distribution of beamtime requested and allo- GB 1750.00 20.76 1076.70 22.04 1080.90 22.54 cated amongst the different countries is shown GR 23.25 0.28 18.33 0.38 18.33 0.38 in Table 1. In 2007, the member countries of HU 29.42 0.35 8.75 0.18 8.75 0.18 the ILL were: France, Germany, UK, Austria, IE 11.67 0.14 9.33 0.19 9.33 0.19 Belgium, the Czech Republic, Hungary, Italy, IL 4.76 0.06 6.19 0.13 6.19 0.13 Poland, Spain, Sweden and Switzerland ILL* 1330.87 15.78 818.58 16.76 817.66 17.05 IN 19.08 0.23 9.50 0.19 9.50 0.20 In calculating the statistics of beamtime per IT 486.57 5.77 241.97 4.95 207.75 4.33 country, shown in Table 1a, the attribution is JP 107.72 1.28 47.89 0.98 47.89 1.00 based on the location of the laboratory of the KR 3.97 0.05 1.97 0.04 1.97 0.04 LV 46.67 0.55 22.67 0.46 22.67 0.47 proposers, not their individual nationality. NL 35.17 0.42 22.00 0.45 22.00 0.46 NO 8.19 0.10 7.09 0.15 7.09 0.15 For a proposal involving laboratories from more NZ 8.57 0.10 7.29 0.15 7.29 0.15 than one member country, the total number of PL 146.02 1.73 65.17 1.33 67.17 1.40 days is divided amongst the collaborating coun- PT 21.55 0.26 17.51 0.36 17.51 0.37 tries, and weighted by the number of people for RO 14.00 0.17 0.00 0.00 0.00 0.00 each country. Local contacts are not counted as RU 495.04 5.87 280.39 5.74 217.95 4.54 proposers except when they are members of the SA 1.00 0.01 0.50 0.01 0.50 0.01 research team. SE 112.45 1.33 67.70 1.39 67.70 1.41 SG 0.86 0.01 0.86 0.02 0.86 0.02 In Table 1b, the beamtime requested by and TN 3.67 0.04 2.23 0.05 2.23 0.05 UA 29.07 0.34 14.53 0.30 14.53 0.30 allocated to ILL, ESRF and EMBL is amongst the US 372.18 4.41 197.87 4.05 198.87 4.15 member countries according to their financial ZA 10.33 0.12 3.50 0.07 3.50 0.07 contributions to the institutes. In this same table, when a proposal involves collaboration with a Total 8431.58 100.00 4884.67 100.00 4795.42 100.00 non-member country, the allocated time is attribu- * often in collaboration with other research groups ted entirely to the collaborating member country Member countries only (or countries), and weighted by the number of people for each member country. Proposals for Country Requested days Requestedin % Allocated days Allocated in % which all proposers are from non-member coun- AT 67.96 0.83 43.44 0.91 tries therefore do not appear in this table. BE 53.96 0.66 32.21 0.67 CH 245.37 2.99 186.21 3.90 CZ 53.58 0.65 48.81 1.02 Table 1a: Distribution amongst the different coun- DE 1778.49 21.68 1027.95 21.52 tries of beamtime requested and allocated ES 485.04 5.91 269.38 5.64 in 2007 during the Subcommittees FR 1942.56 23.69 1139.56 23.86 of the Scientific Council. GB 2323.69 28.33 1428.32 29.90 HU 37.54 0.46 13.86 0.29 Table 1b: Distribution amongst the Associate and IT 598.02 7.29 288.59 6.04 scientific-member countries of beamtime requested PL 159.70 1.95 72.09 1.51 and allocated in 2007 during the Subcommittees RUS* 324.55 3.96 144.75 3.03 of the Scientific Council. SE 131.10 1.60 81.50 1.71 * Russia was member country only for the November 2006 round (allocation first two cycles in 2007). Total 8201.58 100.00 4776.66 100.00

100 Annual Report 2007 101 Experimental and user programme Beamtime allocation

A more complete view is given in Table 2. number of days given to our users takes into (MAM, TES, UCN, VCN) allowing several experi- Request and allocation of beamtime – as account also Director’s Discretion Time (DDT) ments to run simultaneously. Normally, for official well as the number of scheduled experi- and CRG time for CRG instruments. statistics the total number of days requested and ments – refer to standard submissions to The instruments D4 and IN1 share a beam. allocated is averaged by a factor 4. the subcommittee meetings. The effective Note that PF2 consisted of 4 different set-ups

Instrument Requested Allocated Number of Days Days used Days Days for Days for EASY days days* scheduled available ** for users*** lost commissioning internal (hours experiments /test/training research ADAM 101 55 10 180 180 0 0 0 - BRISP 84 20 2 180 150 2 25 3 - D10 267 173 24 180 160 4 10 6 - D11 268 146 68 180 145 7 26 2 - D15 11 54 8 180 141 6 19 14 - D16 127 104 17 154 90 42 12 10 - D17 310 150 44 180 141 4 28 7 - D19 117 93 13 180 70 53 57 0 - D1A 87 100 36 180 127 2 10 41 24 D1B 154 91 33 180 169 2 3 6 - D20 297 120 55 180 152 5 11 12 - D22 472 144 54 180 135 10 30 5 - D23 108 67 8 180 158 12 10 0 - D2B 277 138 66 180 150 2 19 9 27 D3 280 146 16 180 145 7 18 10 - D4 179 73 20 105 74 19 12 0 - D7 302 162 27 180 140 3 35 2 - D9 297 125 17 180 126 20 28 6 - DB21 14 14 1 35 3 9 23 0 - IN1 123 60 10 78 62 9 7 0 - IN10 155 153 20 180 129 1 26 24 - IN11 277 145 18 180 140 11 20 9 - IN12 68 39 6 180 166 6 8 0 - IN13 211 79 13 180 137 6 14 23 - IN14 253 151 20 180 140 21 9 10 - IN15 112 67 9 180 137 16 27 0 - IN16 422 150 28 180 150 8 16 6 - IN20 183 145 19 180 138 14 19 9 - IN22 108 58 8 180 170 5 5 0 - IN4 180 129 26 180 111 18 28 23 - IN5 352 154 39 180 166 3 7 4 - IN6 253 149 33 180 161 3 13 3 - IN8 183 137 20 180 133 2 39 6 - LADI 123 99 11 180 41 2 113 24 - PF1B 449 250 6 180 144 0 36 0 - PF2/4**** 245 194 8 210 151 0 35 24 - PN1 274 56 10 180 111 34 35 0 - PN3 345 114 9 180 72 28 60 0 - SALSA 180 140 31 180 128 8 21 23 - VIVALDI 148 129 30 180 138 17 22 3 -

Total (days) 8431 4573 893 6862 5181 421 936 324 Percentage of the total available beamtime 75% 6% 14% 5%

Table 2: Beamtime request/allocation by instrument. CRG instruments are in blue.

* ‘days allocated’ refers to only those days reviewed by the subcommittees (i.e., excluding CRG time for CRGs) ** ‘available days’ refers to the days of reactor operation in 2007 (see p.207) *** ‘days used’ refers to the total number of days delivered to users (i.e., including CRG days for CRGs and DDT) ***** PF2 consists of 4 different set-ups where several experiments are running simultaneously Instrument performances NEUTRONS FOR SCIENCE

Instrument performance Use of ILL beamtime Reasons for beamtime losses

Table 2 also gives a summary of instrument performance for 2007. For each cycle, a record is kept of any time lost from the total available % 5 % 6 7 % beamtime and the reasons for the lost time are 3 % analysed for all the instruments. The table gives 14 % 6 % a global summary for the year. 48 % % 5 % Overall 5181 days were made available to 17 our users in 2007 on ILL and CRG instruments, % which represents about 75% of the total days of 75 % 14 operation. 324 days were used by ILL scientists to carry out their own scientific research. About 14% of the total beamtime available on the ILL instruments is allowed for tests, calibrations, schedu- ling flexibility, recuperation of minor breakdowns. Users Test/Commissioning Sample Env. Mechanical Beam days delivered for science in 2007 amount Losses Internal time Electrical Users to 5505 (used for users or for internal research). Computing Others Detectors A total of 893 experiments were schedu- led. During 2007 the reactor operated for 4.0 cycles, representing 180 effective days of neutrons because of various minor reactor shut-downs (see § Reactor Operation, p.207). Detailed comments on the larger beamtime losses (20 days or more) are as follows:

In 2007, 421 out of 6862 days were lost due to • D19 lost one cycle because of major problems with the monochromator; various malfunctions, which represent about 6% of • D16 restart had to be postponed because of the planning of major works of neighbouring instruments; the total available beamtime. The breakdown by • IN14 lost nine days for various crashes of VME electronics and suffered from other minor breakdowns; reasons for beamtime losses is shown in figure 4. • PN1 lost two weeks because of a failure of new high tension generators.

102 Annual Report 2007 103 NEUTRONS Reactor operation FOR SCIENCE

The ILL' s neutrons are generated by its high-flux reactor

The ILL’s reactor produces the most intense neutron flux in the world

This reactor was refurbished between 1993 and 1995 and produces the most intense neutron flux in the world: 1.5x1015 neutrons per second per cm2, with a thermal power of 58.3 MW.

The reactor operates 50-day cycles, with each cycle of operation followed by a shutdown period during which the fuel element is changed and a number of checks are carried out. Occasional longer shutdowns allow for equipment maintenance. There are normally 4 reactor cycles per year, supplying 200 days of neutron flux for scientific use.

As part of the ILL' s determination to guarantee the safety and reliability of its facilities over future years, the Reactor Division runs a ` key reactor components programme' , the aim of which is to ensure the development and replacement as necessary of the essential main components of the reactor. The current plans under this programme cover the period up to 2016.

104 Annual Report 2007 105 Reactor operation

The four reactor cycles scheduled in 2007 Cycle Start of End of Actual operating Equivalent Full Unscheduled provided for 184 days of scientific activity. no. cycle cycle days/Scheduled Power Days shutdowns Whilst the first two cycles ran perfectly, fission days scheduled gas levels rose unacceptably during the third cycle. The reactor was therefore shut down 146 20.02.07 11.04.07 50/50 46.2/46.6 0 and the fuel element removed. This resulted in 147 24.04.07 13.06.07 50/50 45.9/45.6 0 a 24% loss in capacity. The fourth cycle was also interrupted on three occasions, following 148 28.08.07 05.10.07 36.5/50 32/45.6 1 problems with the silt content of the water from 149 30.10.07 21.12.07 47.5/50 43.6/45.6 3 the Drac river. Studies are now being conduc- ted on the reasons for this change in water TOTAL 184/200 (92%) 168/182 4 quality. The fourth cycle was extended by 2 days to compensate for the stoppages.

The end of the Refit Programme

Following the safety authorities' 10-year safety review of the high-flux reactor in May 2002, the ILL set out on a wide-ranging programme to upgrade and reinforce its nuclear installations. One of the main aims of this Refit Programme was the guarantee of compliance with recent changes in seismic regulations.

As a consequence between 2002 and 2007 a huge amount of renovation work was accom- plished, particularly with regard to the ILL' s ability to withstand an earthquake. This included a major reinforcement of the reactor building and the associated facilities:

·new operational and command-control systems to ensure reactor shutdown in the event of an earthquake ·a new water circuit to feed the reactor tank and canal, now considered leak-tight in the event of an earthquake · the removal of 1500 tons of concrete structures within the reactor building ·the separation from the reactor of the guide halls and the reinforcement of the main office building (see figure 1) · new spent fuel racks ·the non-destructive examination of the heavy water pipe welds (with no signs of defect or ageing detected).

The Refit is now practically completed and the final review was held at the ILL on 11 October 2007. Ten ILL members of staff were affected to the programme and ten others were involved from exter- nal companies; the final budget, including these staff costs, turned out at approximately 30M€. Figure 1: View of the separation between Congratulations to all those who contributed so efficiently to a particularly delicate exercise, the reactor building and one of the guide halls. which should now ensure that the ILL is safe to operate until the year 2030. Reactor operation NEUTRONS FOR SCIENCE

Apart from the Refit work the main operations accomplished in 2007 were the following :

· comprehensive maintenance programme to guarantee the reliability and availability of the reactor · preparation of the transfer of environmental monitoring activities to the ILL · key Reactor Components Programme: - new 20kV electricity supply - ultrasonic testing of the primary circuit pipes - reinforcement of the emergency water circuits - renewal of the control of the nuclear ventilation - new up-to-date nucleonic studies ¼

ILL operations in 2007 generated waste and effluents within the regulatory limits applicable to our installation :

Evacuation of radioactive waste Quantity

Decay bin (60 l)* 0

5 m3 pre-concreted crate (low and intermediate level waste) 0

5 m3 crate (low and intermediate level waste) 3

200 l drums of incineratable low-level waste 40

HDPE drums 120 l (low-level waste) 39

*Waste stocked in these decay bins is still quite active and requires several years of interim storage before meeting ANDRA' s specifications for processing as intermediate-level waste.

Gaseous effluents Released in 2007

Rare gas (TBq) 1.1 Tritium (TBq) 11

Gaseous halogen 0.000017 and aerosols (TBq)

Liquid effluents Released in 2007

Activation products, 0.48 except tritium (GBq) The reactor chimney resistance in case of seism Tritium (TBq) 0.53 was also tested.

106 Annual Report 2007 107 NEUTRONS Workshops and events FOR SCIENCE

Workshops in which ILL was a major player in 2007

Celebration of the ILL’s 40th anniversary (17 January)

International Workshop on Advanced Laue Diffraction (23-27 January) M.H. Lemée-Cailleau and G. McIntyre (ILL), D. Bourgeois (IBS), A. Cousson (LLB) and Q. Kong (ESRF)

International Workshop on Dynamics of Molecules and Materials (31 January - 2 February) A. Ivanov and M. Johnson (ILL), S. Parker (ISIS)

Science on Stage 2 (2-6 April) ILL and ESRF communication teams

D7 Millennium project meeting (26-27 April) P. Deen, A. Murani, R. Stewart and K. Andersen (ILL)

4th Italian Neutron School of the Italian Society of Neutron Spectroscopy (14-17 September)

108 Annual Report 2007 109 Workshops and events

Celebration of ILL' s 40th anniversary (17 January) The ILL has firmly established itself as a pioneer in neutron science. This year the Institute celebrated its 40th anniversary and yet remains in the prime of youth! With its 40 years of experience the Institute can boast not only a most successful past but also the prospect of a splendid future. A lot has happened at the ILL since the 10-year Millennium Programme was first launched in 2001. The result is that our instruments can deliver eight times as much high-qua- lity data as they did in 1999. Today, our principal ambition is to keep the ILL at the forefront of neutron science for the next 15 years. The celebration of ILL' s 40th anniversary, held on 17 January, was attended by more than 500 people, among whom we were pleased to welcome 160 external guests and 90 former employees of the Institute. Judging by the positive feedback we received from many external guests and the positive press coverage, the event can be considered as a great success for the ILL.

International Workshop on Advanced Laue Diffraction LAUE 2007 was attended by about 90 scientists from all over the world. The aim of the workshop was to offer to a very diverse community of scientists, state-of-the-art experimental methods and hands-on experience of data-analysis for exploration, using single-crystal Laue diffraction, of the crystalline structure of complex materials in extreme cases. Examples of these are very small samples (biological materials, complex chemical structures...), radiation-sensitive samples, extreme conditions (very low temperatures, very high pressure), and time-resolved studies up to the femtosecond limit. This workshop provided the occasion to create a new community of scientists bringing together the various neutron and X-ray groups working with Laue diffraction. The success of this workshop can be judged by the unanimous desire for a follow-up workshop in 2009, most likely to be organised in Chicago. http://www.ill.fr/fileadmin/users_files/Other_Sites/laue2007/Laue2007.html

Second edition of Science on Stage A society which claims to be a leader in today' s world must be equipped with leaders in science. The ILL and ESRF successfully organised the second edition of the ‘Science on Stage' festival, which gathered about 500 science teachers from 27 European countries. Science on Stage is organised by the seven members of the EIROforum (see p.116) with the goal of stimulating young people' s awareness of and interest in science and technology, by increasing the quality and attractiveness of science lessons in school. The festival programme offered teachers a unique opportunity to exchange teaching materials and ideas, through the combination of a science teaching fair, on-stage activities and parallel sessions. This year for the first time the festival programme included a Round Table discussion on ‘Euopean science education in the age of the knowledged society' . Amonsgt the participants of the round table, we were honoured to welcome M. Janez Potočnik (European Commissioner for Science and Research) and M. Vittorio Prodi (European Parliament). http://www.ill.fr/fileadmin/users_files/Other_Sites/scienceonstage2007/index.html Workshops and events NEUTRONS FOR SCIENCE

International Workshop on Dynamics of Molecules and Materials The DMM2007 workshop ± jointly organised by the ILL and ISIS, and attended by more than 75 scientists ± aimed to highlight the experimental facilities and computa- tional resources existing for the study of the dynamics of atomic groups or molecules that compose materials. This is key information for the understanding and, ultimately, controlling atomic bonding and properties of condensed matter. The important outcome of this successful event was a clear message from the user community that the efforts on developments and improvement of the experimental base for neutron research should be continued and accented. Ongoing development and modernisa- tion of existing instruments (such as TOSCA at ISIS, VISION at SNS, IN1- BeFilter at ILL) were strongly supported during the workshop' s round table.

http://www.ill.fr/news-events/events/past-events/dmm/

D7 Millennium project meeting (26-27 April) The aim of the workshop was to celebrate the completion of the upgrade of the D7 diffuse scattering spectrometer as part of the ILL Millennium Programme. As a result of this upgrade, D7 is now 90 times more sensitive than it was in 2001. We were very fortunate to have amongst us around 35 users from both past and present to encourage the users of the future. Our honoured speaker was Otto Schärpf, builder of the original polarised D7, and chief architect of the methodology of polarisation analysis on multi-detector instruments using XYZ polarisation analysis. The workshop was enthusiastically received by both the former and current user community. The unique possibilities afforded by the new D7 ± to measure both static and dynamic magnetic short-range correlations with full polarisation analysis on a multi-detector spectrometer ± were highlighted during the meeting. The variety and quality of the science presented bodes well for the future of D7 which, with almost 2 orders of magnitude increase in count-rate, has now come of age. http://www.ill.fr/fileadmin/users_files/Other_Sites/D7/D7%20workshop/Home.html

4th Italian Neutron School of the Italian Society of Neutron Spectroscopy The 4th edition of the Italian Neutron School, organised by the Italian Society of Neutron Spectroscopy (SISN) focused this year on Inelastic Neutron Scattering in Liquids and Disordered Systems. The school combined a theoretical session (from 10 to 12 September in Sestri Levante, Italy) and an experimental session (from 14 to 20 September at the ILL). The practical session at the ILL was attended by 20 Italian students, who were split up between 3 different instruments, the two Italian CRGs, IN13 and BRISP, together with the test triple-axis instrument IN3. They were able to perform real experiments and discover the beauty of neutron spectroscopy, which the theoretical session in Sestri Levante had previously encouraged. The enthusiastic young experimenters spent night and day both measuring spectra on the instruments and making data analysis. The outcome of their thoughtful work was presented at a conclusive seminar session.

110 Annual Report 2007 111 Workshops and events

Visit of the Commissioner " anez Potočnik (5 April).

The celebration of the 40 th anniversary of the ILL (17 " anuary). Visit of the Vice-President of the Swiss Confederation (10 September).

The Refit Management Committee (RMC) team. A year in photos NEUTRONS FOR SCIENCE

Celebration of the 20 th anniversary of Spain' s partnership.

1 2

3

1, 2, 3: Christian Vettier leaves the ILL after eight years as the Head of the Science Division. 112 Annual Report 2007 113 Workshops and events

Open day

French science festival Open day / French science festival NEUTRONS Happy users at ILL FOR SCIENCE

Happy users at ILL

114 Annual Report 2007 115 Workshops and events

EIROforum: serving European science Science is a team effort and to progress, it often needs special and large facilities, some of which require resources beyond the means of any single country. Europe has a great history of scientific endeavour, and since the early 1950s, a number of intergovernmental research organisations have been established to fulfil the needs of Europe' s scientists. EIROforum (http://www.eiroforum.org/) is a partnership of Europe' s seven largest intergovernmental research organisations, and the ILL is one of them.

The seven EIROforum members are: CERN - European Organisation for Nuclear Research EFDA - European Fusion Development Agreement EMBL - European Molecular Biology Laboratory ESA - European Space Agency ESO - European Southern Observatory ESRF - European Synchrotron Radiation Facility ILL - Institut Laue-Langevin In EIROforum, these organisations pursue joint initiatives, combine resources, and share best practices. Collaboration between the seven members is contributing positively to the development of the European Research Area. Joint initiatives have already resulted in an important impact in the areas of Outreach and Education. Another important achievement, is the publishing (4 times a year) of the European journal Science in School (http://www.scienceinschool.org/),

© ESO which promotes inspiring science teaching. © SERN © SERN © ESO © ESS © ESA © EMBL EIROforum NEUTRONS Science on stage FOR SCIENCE

Science on Stage In the framework of EIROforum, the ESRF and the ILL jointly organised this year the second edition of the Science on Stage festival (http://www.scienceonstage.net/). Science on Stage involve thousands of European science teachers in a joint effort to raise interest in science and technology studies.

This second edition was held in Grenoble (2-7 April 2007) and gathe- red about 500 science teachers from 27 European countries who took part in this unique European event, which showcased the very best of today' s science education and very inspiring experiments.

116 Annual Report 2007 117 Administrative matters

Human Resources For the Human Resources Service, 2007 was a year of intense collective bargaining and was also marked by the introduction of new electronic workflow applications. During the course of the year, three important agreements were signed with the trade unions. Firstly, the new early retirement conditions negotiated for shift workers will provide a more equitable solution for the different categories of staff involved and will protect the Institute from financial risk. The second agreement was negotiated in response to new legislation on supplementary health insurance. As of 2008 subscription to ILL' s health insurance scheme will be compulsory for all staff, allowing the Institute to benefit from an exemption to certain social security contributions. The third agreement covers the ILL' s time-saving accounts. It will improve the management of the time saved on these accounts and reduce the associated financial risks. The new workflow applications introduced in 2007 will help to streamline the management of staff travel and staff absences. The new systems should speed up the reimbursement of travel expenses and simplify the administrative procedures involved in the authorisation and recording of staff absences. Major efforts were also made in 2007 to improve the balance of nationalities in the workforce. This included a recruitment drive abroad and the stepping- up of language training, following the introduction of the new ILL language policy encouraging the use of English as ILL' s preferred working language. Finally, a timetable was drawn up at the end of the year for the renegotiation in 2008 of some points of the ILL Collective Agreement. The aim is to provide the ILL with a modern collective agreement in line with the expectations and image of a world-leading international research institute.

Finance and Purchasing On 1st July 2007 the Purchasing Service was merged with the Economic and Financial Service (which already managed some of ILL' s commercial transactions). The new Finance and Purchasing Service thus created will provide a more efficient service to ILL' s staff and users, and will facilitate relations with suppliers. Prior to this merger, the ILL and ESRF stores also merged to form a joint stores on 1st February 2007. The new structure now offers a more economic procurement, a wider range of stock to the staff of both institutes and a more efficient delivery system for users. The Finance team had to deal with a number of major challenges in 2007: the introduction of new accounting procedures for the recording for fixed assets, the implementation of new financial and procurement software, and in particular changes to ILL' s auditing procedures, with the decision to bring in the firm KPMG as external auditors to assist with the audit of the 2007 accounts. The service also assisted with the inventory of the nuclear installations and the operation to re-evaluate the cost of decommissioning. The service' s Customs group was also strengthened in 2007. As part of a drive to improve competitivity in purchasing and ensure that the Institute has access to the best commercial offers available, the Purchasing team undertook an overhaul of the ILL' s purchase procedures. Staff are also working to improve the distribution of procurement and the associated economic benefits across the ILL member countries. The ILL continues to cooperate closely with the ESRF on purchasing matters. For instance, the two institutes returned to a regulated price for electricity in 2007, a move which has generated considerable savings. In 2007 the main fuel cycle contracts were renegotiated with the traditional suppliers (AREVA TN and CERCA). New agreements were also signed, with ANDRA in particular, in the framework of the CEA Grenoble' s denuclearisation operation.

Building and Site Maintenance In 2007 the Building and Site Maintenance Service was involved in a number of major projects. Most noteworthy were the civil engineering work required for the installation of the instrument FIGARO and the beamline exit port for GRANIT, the biological shielding of instruments D11 and D16B, the installation of the new neutron guides H113 and H17, the launch of the work on the ILL 7-ILL 22 liaison building, the implementation of the third phase of the seismic refit programme, the refurbishment of the grounds in front of the ILL office building, and the start of work to create a Controlled Area (for radiation protection purposes) in the experimental halls ILL 7 and ILL 22.

Translation The translation office continues to translate a wide variety of documents into and out of the Institute' s three official languages ± English, French and German. The office' s work includes the translation of technical specifications, safety notices and presentations, employment contracts, vacancy notices, financial documents, and administrative notes, as well as brochures and leaflets aimed at the general public. Major annual projects include the translation of preparatory documents for meetings of the ILL' s statutory bodies (SAQ, Steering Committee and Audit Commission) and the provision of interpreting services for these meetings. The office is also asked to proofread scientific papers prior to their submission for publication. NEUTRONS Administrative matters FOR SCIENCE

Administration Division

The ILL' s Administration Division comprises three separate services covering the following areas: human resources, finance and purchasing, and building and site maintenance.

The division also provides translation services and administrative and legal support. Steps are currently being taken throughout the division to improve task and personnel management through the creation of a quality-oriented culture. This includes the introduction of IT-based information systems and tools to streamline administrative controls and procedures.

118 Annual Report 2007 119 Facts and figures

Staff 7.89 % - 475 people including 67 experimentalists in the scientific sector and 22.5 thesis students. 4.11 % - 310 French, 55.5 German, 52.5 British, 37.5 Scientific member countries and 19.5 others 11.05 % FranceF Staff numbers on 31/12/07 % GermanyG UnitedU Kingdom % France 310 65.26 11.68 ScientificS members Germany 55.5 11.68 65.26 % OthersO United Kingdom 52.5 11.05 Scientific members 37.5 7.89 Other 19.5 4.11 Total 475 100

Budget 2007 (excluding taxes) 6.49 % Income M€ % 2.97 % 3.92 % Income from Associates 58.5 79.05 Income from Scientific members 13.3 17.97 17.97 % Own income 2.2 2.97 18.24 % Total 74 100 52.57 %

% Expenditure M€ % 79.05 18.78 % Staff cost 38.9 52.57 Operating cost 13.9 18.78 Investment cost 13.5 18.24 Fuel cycle 4.8 6.49 Income from Associates Staff costs Fuel cycle Refit Programme 2.9 3.92 Income from Scientific members Operating costs Refit Programme Total 74 100 Own income Investment costs

2.61 % Distribution of ILL purchases (excluding taxes) 6.01 % % Purchases M€ % 4.15

France 19.8 78.23 9.01 % France Germany 2.28 9.01 Germany United Kingdom 1.05 4.15 United Kingdom Scientific members 0.66 2.61 Scientific members Other 1.52 6.01 78.23 % Others Total 25,31 100 NEUTRONS Facts and figures FOR SCIENCE

Name Institut Max von Laue - Paul Langevin (ILL)

Founded 17 January 1967. International Convention (renewal) signed until 31 December 2013.

Associates France Commissariat à l' Energie Atomique (CEA) Centre National de la Recherche Scientifique (CNRS) Germany Forschungszentrum Jülich (FZJ) United Kingdom Science & Technology Facilities Council (STFC)

Countries with Scientific membership Spain Ministerio de Educación y Ciencia (MEC) Switzerland Bundesamt für Bildung und Wissenschaft Italy Istituto Nazionale per la Fisica della Materia (INFM) Consiglio Nazionale delle Ricerche (CNR) CENI (Central European Neutron Initiative) Consortium, composed of: - Austria: Österreichische Akademie der Wissenschaften - Czech Republic: Charles University of Prague Hungary Research Institute for Solid State Physics and Optics affiliated to the Budapest Neutron Centre (BNC-RISP) Sweden Swedish Research Council (SRC) Belgium Belgian Federal Science Policy Office (BELSPO) Poland The Henryk Niewodniczański Institute of Nuclear Physics (Polish Academy of Sciences)

Supervisory Reactor and Advisory Bodies - 58 MW, running 4 cycles in 2007 (with cycles of 50 days) - Steering Committee, meeting twice a year - Subcommittee on Administrative Questions, Experimental Programme meeting twice a year - 893 experiments (allocated by subcommittees) - Audit Commission, meeting once a year on 27 ILL-funded and 10 CRG instruments - Scientific Council with 9 Subcommittees, - 1280 visitors coming from 36 countries meeting twice a year - 1109 proposals submitted and 811 accepted

120 Annual Report 2007 121 Facts and figures

Organisation chart - December 2007

DIRECTOR DIRECTOR’S SERVICES R. Wagner HEAD OF HEALTH SAFETY ENGINEER MEDICAL RISK PRESS OFFICER PHYSICS SERVICE MANAGEMENT F. Vauquois A.-C. Dupuis (Assistant) H. Schweitzer J. Tribolet J.F. Trzmiel F. Fréry

REACTOR ADMINISTRATION SCIENCE PROJECTS and DIVISION DIVISION DIVISION TECHNIQUES DIVISION H. Guyon A. Saidoun A. Harrison J.L. Martinez (Associate Director) B. Desbrière M. Walter (Associate Director) R. Gähler (Deputy) (Deputy) (Assistant)

SENIOR NUCLEAR and ILL FELLOWS NEUTRON DISTRIB., SHIFT TEAMS, FINANCE PARTICLE PHYSICS J. Zaccai MECHANICS SITE SECURITY AND PURCHASING GROUP G. McIntyre J. Beaucour L. Brayer Ph. Guérin G. Fragneto O. Zimmer

SCIENTIFIC DIFFRACTION INSTRUMENT ELECTRICITY and PERSONNEL and COMPUTING GROUP CONTROL ELECTRONICS HUMAN RES. M. Johnson J. Rodriguez- F. Descamps L. Pacallet R. Mulot Carvajal

LARGE SCALE INDUSTRIAL STRUCTURE GROUP MECHANICAL BUILDING and LIAISON and INFORMATICS P. Timmins SERVICES MAINTENANCE CONSULTANCY J.F. Perrin X. Fargues C. Bouton P. Lindner BIOLOGY/CHEM. LABORATORIES

SCIENTIFIC THREE-AXIS COORDINATION SPECTROMETER NEUTRON OPTICS and USER SUPPORT GROUP K. Andersen G. Cicognani J. Kulda

TIME-OF-FLIGHT, JOINT ILL/ESRF HIGH RESOLUTION DETECTORS LIBRARY GROUP B. Guérard V. Teissier H. Schober

ADVANCED THEORY NEUTRON GROUP ENVIRONMENTS E. Kats E. Lelièvre-Berna NEUTRONS Facts and figures FOR SCIENCE

Publications

In 2007, the ILL received notice of 562 publications by ILL staff and users

The distribution by subject is as follows:

Applied physics, instrumentation and techniques 41 Theory 22 Nuclear and particle physics 41 Magnetic excitations 65 Crystallography 63 Magnetic structures 106 Liquids and glasses 75 Chemistry 51 Biology 37 Soft matter 61

Books

I.N. Serdyuk, N.R. Zaccai and J. Zaccai, ‘Methods in molecular biophysics‘, Cambridge University Press

122 Annual Report 2007 123

Publications NEUTRONS FOR SCIENCE

Applied Physics, Instrumentation and Techniques

Abdushukurov D.A., Abduvokhidov M.A., Bondarenko D.V., Muminov K.K., Toshov T.A., Chistyakov D.Y. Modeling the registration efficiency of thermal neutrons by gadolinium foils. Journal of Instrumentation 2, 4001-1-4001-12 (2007)

Altarev I., Frei A., Geltenbort P., Gutsmiedl E., Hartman F.J., Müller A.R., Paul S., Plonka C., Tortorella D. A method for evaluating the transmission properties of ultracold-neutron guides. Nuclear Instruments and Methods in Physics Research A 570, 101-106 (2007)

Babcock E., Petoukhov A., Chastagnier J., Jullien D., Lelièvre-Berna E., Andersen K.H., Georgii R., Malasovich S., Boag S., Frost C.D., Parnell S.R. AFP flipper devices: Polarized 3He spin flipper and shorter wavelength neutron flipper. Physica B 397, 172-175 (2007)

Barrière N., von Ballmoos P., Bastie P., Courtois P., Abrosimov N.V., Andersen K., Halloin H., Skinner G., Smither R.K. Second generation crystals for Laue lens applications. Proceedings SPIE 6266, 62662D-1-62662D-9 (2006)

Bleif H.J., Clemens D., Eads A., Fox W., Gebauer B., Geevers M., Herbach C.M., Lozowoski W., Mezei F., Peters J., Sokol P., Solberg K., Vanderwerp J., Visser G., Wilpert T., Wulf F. Square single- wire detectors for neutron diffraction studies. Nuclear Instruments and Methods in Physics Research A 580, 1110-1114 (2007)

Boag S., Parnell S.R., Frost C.D., Andersen K.H., Babcock E. Demonstration of the use of polarised 3He as a broadband polariser on a pulsed time-of-flight neutron source. Physica B 397, 179-181 (2007)

Boehm M., Roux S., Hiess A., Kulda J. ThALES—towards the next generation cold neutron three-axis spectrometer. Journal of Magnetism and Magnetic Materials 310, e965-e967 (2007)

Börner H.G. Precision gamma-ray spectroscopy at the Institut Laue Langevin. AIP Conference Proceedings 819, 511-517 (2006)

Burkovskii R.G., Vakhrushev S.B., Zvorykina O.I., Naberezhnov A.A., Okuneva N.M., Filimonov A.V. Monte carlo simulation and optimization of three-axis neutron spectrometer for the PIK reactor. Crystallography Reports 52, 552-557 (2007)

Courtois P., Bigault T., Andersen K.H., Baudin-Cavallo J., Ben Saïdane K., Berneron M., El-Aazzouzzi A., Gorny D., Graf W., Guiblain T., Hehn R., Hetzler E., Menthonnex C., Mestrallet B., Dewhurst C. Status and recent developments in diffractive neutron optics at the ILL. Physica B 385 - 386, 1271-1273 (2006)

Cussen L.D. Better powder diffractometers. II—Optimal choice of U, V and W. Nuclear Instruments and Methods in Physics Research A 583, 394-406 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Applied Physics, Instrumentation and Techniques (2)

De Haan V.O., Plomp J., Bouwman W.G., Trinker M., Rekveldt M.T., Duif C.P., Jericha E., Rauch H., Van Well A.A. Phase-object approximation in small-angle neutron scattering experiments on silicon gratings. Journal of Applied Crystallography 40, 151-157 (2007)

Fally M., Pruner C., Rupp R.A., Krexner G. Neutron physics with photorefractive materials. In «Photorefractive Materials and Their Applications 3» Guenter P., Huignard J.P. Eds. (Springer, 2007) pp. 321-353

Falus P., Felcher G.P., Maier R., Major J., Vorobiev A. Is spin-echo resolved grazing incident scattering (SERGIS) useful to study dynamics at surfaces and interfaces?. Journal of Neutron Research 14, 229-238 (2006)

Fouquet P., Ehlers G., Farago B., Pappas C., Mezei F. The wide-angle neutron spin echo spectrometer project WASP. Journal of Neutron Research 15, 39-47 (2007)

Frontera F., Pisa A., Carassiti V., Evangelisti F., Loffredo G., Pellicciotta D., Andersen K.H., Courtois P., Amati L., Caroli E., Franceschini T., Landini G., Silvestri S., Stephen J.B. Gamma-ray lens development status for a European gamma-ray imager. Proceedings SPIE 6266, 626627-1-626627-12 (2006)

Gukasov A., Goujon A., Meuriot J.L., Person C., Exil G., Koskas G. Super-6T2, a new position-sensitive detector polarized neutron diffractometer. Physica B 397, 131-134 (2007)

Hasegawa Y., Loidl R., Badurek G., Baron M., Rauch H. Quantum contextuality in a single-neutron optical experiment. Physical Review Letters 97, 230401-1-230401-4 (2006)

Ivanov A., Palleau P. LAGRANGE Large Area GRaphite ANalyser for Genuine Excitations a neutron spectrometer for studies of high energy dynamics in condensed matter. Internal report (2007)

Jericha E., Badurek G., Trinker M. Ultra-small-angle scattering with polarized neutrons. Physica B 397, 88-90 (2007)

Köster U., Arndt O., Catherall R., Correia J.G., Crepieux B., Eichler R., Fernier P., Fraile L.M., Hennrich S., Johnston K., Lukic S., Neuhausen J., Nara Singh B.S., Pfeiffer B., Siesling E. ISOL beams of hafnium isotopes and isomers. European Physical Journal Special Topics 150, 293-296 (2007)

Köster U., Carbonez P., Dorsival A., Dvorak J., Eichler R., Fernandes S., Franberg H., Neuhausen J., Novackova Z., Wilfinger R., Yakushev A. (Im-)possible ISOL beams. European Physical Journal Special Topics 150, 285-291 (2007)

Lelièvre-Berna E. Mid-term report of the NMI3 neutron spin filter project. Physica B 397, 162-167 (2007)

Lelièvre-Berna E., Brown P.J., Tasset F. Optimised polarisation measurements on Bragg peaks. Physica B 397, 138-140 (2007)

Lelièvre-Berna E., Brown P.J., Tasset F., Kakurai K., Takeda M., Regnault L.P. Precision manipulation of the neutron polarisation vector. Physica B 397, 120-124 (2007)

Lieutenant K., Lindner P., Gähler R. A new design for the standard pinhole small-angle neutron scattering instrument D11. Journal of Applied Crystallography 40, 1056-1063 (2007) Annual Report 2007 Publications NEUTRONS FOR SCIENCE Applied Physics, Instrumentation and Techniques (3)

Oberstedt A., Oberstedt S. Energy degrader technique for light-charged particle spectroscopy at LOHENGRIN. Nuclear Instruments and Methods in Physics Research A 570, 51-54 (2007)

Rodríguez Palomino L.A., Dawidowski J., Blostein J.J., Cuello G.J. Data processing method for neutron diffraction experiments. Nuclear Instruments and Methods in Physics Research B 258, 453-470 (2007)

Stewart J.R., Andersen K.H., Stride J.A., Mutka H., Schober H. The assets of crystal monochromator- Fermi chopper time-of-flight on continuous sources - potential for high efficiency PASTIS operation. Journal of Neutron Research 15, 95-104 (2007)

Stewart J.R., Andersen K.H., Thomas M., Barthelemy J.F. Reference design for the PASTIS 3He spin-filter and coil set. Internal report (2007)

Van Esch P. Capacity formulas in MWPC: Some critical reflections. Journal of Instrumentation 1, P12001-1-1P12001-5 (2006)

Van Esch P. Multiple hits in wire chambers and other particle detectors. Journal of Instrumentation 2, P09004-1-P09004-15 (2007)

Wildes A.R. Neutron polarization analysis corrections made easy. Neutron News 17, 17-25 (2006)

Wright A.C., Cole J.M., Newport R.J., Fisher C.E., Clarke S.J., Sinclair R.N., Fischer H.E., Cuello G.J.

The neutron diffraction anomalous dispersion technique and its application to vitreous Sm2 O3·4P2 O5. Nuclear Instruments and Methods in Physics Research A 571, 622-635 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Biology

Arnaudov L.N., De Vries R., Cohen Stuart M.A. Time-resolved small-angle neutron scattering during heat-induced fibril formation from bovine ␤-lactoglobulin. Journal of Chemical Physics 124, 084701-1-084701-6 (2006)

Balog E., Smith J.C., Perahia D. Conformational heterogeneity and low-frequency vibrational modes of proteins. Physical Chemistry - Chemical Physics 8, 5543-5548 (2006)

Blakeley M,Gilboa A.J.K., Habash J., Helliwell J.R., Myles D., Raftery J. Neutron protein crystallography: Technical aspects and some case studies at current capabilities and beyond. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 63-72

Callow P., Sukhodub A., Taylor J.E., Kneale G.G. Shape and subunit organisation of the DNA methyltransferase M.AhdI by small-angle neutron scattering. Journal of Molecular Biology 369, 177-185 (2007)

Cárdenas M., Arnebrant T., Rennie A., Fragneto G., Thomas R.K., Lindh L. Human saliva forms a complex film structure on alumina surfaces. Biomacromolecules 8, 65-69 (2007)

Cavalcanti L.P., Haas A., Bordallo H.N., Konovalov O., Gutberlet T., Fragneto G. In situ X-ray and neutron diffraction study of lipid membrane swelling. European Physical Journal Special Topics 141, 217-221 (2007)

Collins K.D., Neilson G.W., Enderby J.E. Ions in water: Characterizing the forces that control chemical processes and biological structure. Biophysical Chemistry 128, 95-104 (2007)

Di Costanzo L., Moulin M., Haertlein M., Meilleur F., Christianson D.W. Expression, purification, assay, and crystal structure of perdeuterated human arginase I. Archives of Biochemistry and Biophysics 465, 82-89 (2007)

Doster W. Brownian oscillator analysis of molecular motions in biomolecules. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 461-483

Fitter J. Conformational dynamics measured with proteins in solution. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 399-418

Forsyth V.T., Parrot I.M. High-angle neutron fiber diffraction in the study of biological systems. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 85-105

Gabel F., Bellissent-Funel M.C. C-phycocyanin hydration water dynamics in the presence of trehalose: An incoherent elastic neutron scattering study at different energy resolutions. Biophysical Journal 92, 4054-4063 (2007)

Gerard F.C.A., de Almeida Ribeiro E., Albertini A.A.V., Gutsche I., Zaccaï G., Ruigrok R.W.H., Jamin M. Unphosphorylated Rhabdoviridae phosphoproteins form elongated dimers in solution. Biochemistry 46, 10328-10338 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Biology (2)

Hasegawa Y., Loidl R., Badurek G., Filipp S., Klepp J., Rauch H. Evidence for entanglement and full tomographic analysis of Bell states in a single-neutron system. Physical Review A 76, 052108-1-052108-6 (2007)

Kneller G.R., Calandrini V. Estimating the influence of finite instrumental resolution on elastic neutron scattering intensities from proteins. Journal of Chemical Physics 126, 125107-1-125107-8 (2007)

Krueger J.K., Wignall G.D. Small-angle neutron scattering from biological molecules. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 127-160

Lechner R.E., Longeville S. Quasielastic neutron scattering in biology, Part I: Methods. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 309-354

Lechner R.E., Longeville S. Quasielastic neutron scattering in biology, Part II: Applications. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 355-397

Lehnert U., Weik M. Relating protein dynamics to function and structure: The purple membrane. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 419-434

Middendorf H.D. Biomolecular spectroscopy using pulsed-source instruments. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 435-460

Niimura N. Neutron protein crystallography: Hydrogen and hydration in proteins. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 43-62

Niimura N., Arai S., Kurihara K., Chatake T., Tanaka I., Bau R. Recent results on hydrogen and hydration in biology studied by neutron macromolecular crystallography. Cellular and Molecular Life Sciences 63, 285-300 (2006)

Paciaroni A., Casciola M., Cornicchi E., Marconi M., Onori G., Donnadio A., Sganappa M., De Francesco A. Low-frequency dynamics of water absorbed in Nafion membranes as a function of temperature. Philosophical Magazine 87, 477-483 (2007)

Perrin J.C., Lyonnard S., Volino F. Quasielastic neutron scattering study of water dynamics in hydrated nafion membranes. Journal of Physical Chemistry C 111, 3393-3404 (2007)

Regini J.W., Grossmann J.G., Timmins P., Harding J.J., Quantock A.J., Hodson S.A., Elliott G.F. X-ray- and neutron-scattering studies of ␣- crystallin and evidence that the target protein sits in the fenestrations of the ␣- crystallin shell. Investigative Ophtalmology and Visual Science 48, 2695-2700 (2007)

Rheinstädter M.C., Seydel T., Salditt T. Nanosecond molecular relaxations in lipid bilayers studied by high energy-resolution neutron scattering and in situ diffraction. Physical Review E 75, 011907-1-011907-5 (2007)

Roessle M.W., May R.P. Structure and kinetics of proteins observed by small angle neutron scattering. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 187-204

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Biology (3)

Saldiit T., Rheinstädter M.C. Structure and dynamics of model membrane systems probed by elastic and inelastic neutron scattering. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 503-530

Sokolov A.P., Gregory R.B. Internal dynamics of proteins and DNA: Analogy to glass-forming systems. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 485-502

Tarek M., Tobias D.J. Subnanosecond dynamics of proteins in solution: MD simulations and inelastic neutron scattering. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 531-548

Tehei M., Franzetti B., Wood K., Gabel F., Fabiani E., Jasnin M., Zamponi M., Oesterhelt D., Zaccaï G., Ginzburg M., Ginzburg B.Z. Neutron scattering reveals extremely slow cell water in a Dead Sea organism. Proceedings of the National Academy of Sciences of the USA 104, 766-771 (2007)

Tehei M., Zaccaï G. Adaptation to high temperatures through macromolecular dynamics by neutron scattering. FEBS Journal 274, 4034-4043 (2007)

Timmins P. Detergent binding in membrane protein crystals by neutron crystallography. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 73-83

Wacklin H.P., Tiberg F., Fragneto G., Thomas R.K. Distribution of reaction products in phospholipase

A2 hydrolysis. Biochimica et Biophysica Acta 1768, 1036-1049 (2007)

Wilson C.C., Myles D.A. Single crystal neutron diffraction and protein crystallography. In «Neutron Scattering in Biology - Techniques and Applications» Fitter J. et al. Eds. (Springer, 2006) pp. 21-42

Wood K., Plazanet M., Gabel F., Kessler B., Oesterhelt D., Tobias D.J., Zaccaï G., Weik M. Coupling of protein and hydration-water dynamics in biological membranes. Proceedings of the National Academy of Sciences of the USA 104, 18049-18054 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Chemistry

Adkin J.J., Hayward M.A. BaMnO3- x revisited: A structural and magnetic study. Chemistry of Materials 19, 755-762 (2007)

Albinati A., Calderazzo F., Marchetti F., Mason S.A., Melai B., Pampaloni G., Rizzato S. A trinuclear anionic trifluoroacetato derivative of iron(II) containing a central O(–I) ligand. Inorganic Chemistry Communications 10, 902-905 (2007)

Alonso J.A., Martínez-Lope M.J., Aguadero A., Daza L. Neutron powder diffraction as a characteriza- tion tool of solid oxide fuel cell materials. Progress in Solid State Chemistry 36, 134-150 (2007)

Armstrong J.A., Weller M.T. Structural observation of photochromism. Chemical Communications, 1094-1096 (2006)

Auinger M., Gritzner G., Bertrand C., Galez P., Soubeyroux J.L. Formation pathways in the synthesis and properties of (Tl0.5 Pb0.5)(Sr0.9 Ba0.1)2Ca2 Cu3 Oz and (Tl0.5Pb0.5) (Sr0.8Ba0.2)2Ca2 Cu3 Oz-1223 super- conductors. Superconductor Science and Technology 20, 704-708 (2007)

Barré M., Crosnier-Lopez M.P., Le Berre F., Suard E., Fourquet J.L. Synthesis and structural study of a new NASICON-type solid solution: Li1- x Lax/3 Zr2 (PO4)3. Journal of Solid State Chemistry 180, 1011-1019 (2007)

Battle P.D., Grandjean F., Long G.J., Oldham S.E. The influence of chemical composition on the magnetic properties of Fe1.5–x Cox Rh0.5 Mo3 N (0bxb1.5). Journal of Materials Chemistry 17, 4785-4796 (2007)

Brayshaw S.K., Harrison A., McIndoe J.S., Marken F., Raithby P.R., Warren J.E., Weller A.S. F Sequential reduction of high hydride count octahedral rhodium clusters [Rh6 (PR3)6 H12] [BAr 4]2: Redox-switchable hydrogen storage. Journal of the American Chemical Society 129, 1793-1804 (2007)

Carelli C., Higgins A.M., Jones R.A.L., Sferrazza M. Early-stage roughening of the polymer-polymer interface approaching the glass transition temperature by real-time neutron reflection. Physical Review E 73, 061804-1-061804-6 (2006)

Carelli C., Young R.N., Jones R.A.L., Sferrazza M. Chain length effects on confined polymer/polymer interfaces. Europhysics Letters 75, 274-280 (2006)

Casas-Cabanas M., Canales-Vázquez J., Rodríguez-Carvajal J., Palacín M.R. Deciphering the structural transformations during nickel oxyhydroxide electrode operation. Journal of the American Chemical Society 129, 5840-5842 (2007)

Casas-Cabanas M., Rodríguez-Carvajal J., Canales-Vázquez J., Palacín M.R. New insights on the microstructural characterisation of nickel hydroxides and correlation with electrochemical properties. Journal of Materials Chemistry 16, 2925-2939 (2006)

Casey P.S., Barker D., Hayward M.A. Charge and structural ordering in the brownmillerite phases:

La1-x Sr x MnO2.5 (0.2 < x <0.4). Journal of Solid State Chemistry 179, 1375-1382 (2006)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Chemistry (2)

Challet S., Latroche M., Heurtaux F. Hydrogenation properties and crystal structure of the single BCC

(Ti0.355V0.645)100 - x M x alloys with M = Mn, Fe, Co, Ni (x = 7, 14 and 21). Journal of Alloys and Compounds 439, 294-301 (2007)

Charlet L., Scheinost A.C., Tournassat C., Grenèche J.M., Géhin A., Fernández-Martínez A., Coudert S., Tisserand D., Brendle J. Electron transfer at the mineral/water interface: Selenium reduction by ferrous iron sorbed on clay. Geochimica et Cosmochimica Acta 71, 5731-5749 (2007)

Chrissopoulou K., Anastasiadis S.H., Giannelis E.P., Frick B. Quasielastic neutron scattering of poly(methyl phenyl siloxane) in the bulk and under severe confinement. Journal of Chemical Physics 127, 144910-1-144910-13 (2007) de Souza J.M., Freire P.T.C., Bordallo H.N., Argyriou D.N. Structural isotopic effects in the smallest chiral amino acid: Observation of a structural phase transition in fully deuterated alanine. Journal of Physical Chemistry B 111, 5034-5039 (2007)

Dorogov K.Y., Yousufuddin M., Ho N.N., Churakov A.V., Kuzmina L.G., Schultz A.J., Mason S.A., Howard J.A.K., Lemenovskii D.A., Bau R., Nikonov G.I. Syntheses and structures of asymmetric bis(silyl) niobocene hydrides. Inorganic Chemistry 46, 147-160 (2007)

Ehora G., Daviero-Minaud S., Colmont M., André G., Mentré O. Ba2Co9O14: New inorganic building blocks with magnetic ordering through super-super exchanges only. Chemistry of Materials 19, 2180-2188 (2007)

Escudero A., Becerro A.I. Stability of the low temperature polymorphs (y and ␣) of Lu-doped Y2Si2O7. Journal of Physics and Chemistry of Solids 68, 1348-1353 (2007)

Fernandez-Alonso F., McLain S.E., Taylor J.W., Bermejo F.J., Bustinduy I., Ruiz-Martin M.D., Turner J.F.C. Correlated atomic motions in liquid deuterium fluoride studied by coherent quasielastic neutron scattering. Journal of Chemical Physics 126, 234509-1-234509-8 (2007)

Francoual S., de Boissieu M., Currat R., Shibata K., Sidis Y., Hennion B., Tsai A.P. Experimental study of the dynamics of Zn2Mg Laves phase. Journal of Non-Crystalline Solids 353, 3182-3187 (2007)

Galati R., Hughes R.W., Knee C.S., Henry P.F., Weller M.T. The structure of superconducting RbOs2O6 between 2 K and 300 K. Journal of Materials Chemistry 17, 160-163 (2007)

Garcia-Martin S., Morata-Orrantia A., Alario-Franco M.A., Rodríguez-Carvajal J., Amador U. Beyond the structure-property relationship paradigm: Influence of the crystal structure and microstructure on the + Li conductivity of La2/3 LixTi1- x Alx O3 oxides. Chemistry - A European Journal 13, 5607-5616 (2007)

Headspith D.A., Battle P.D., Francesconi M.G. Long-range magnetic ordering in Ba2CoS3: A neutron diffraction study. Journal of Solid State Chemistry 180, 2859-2863 (2007)

Henderson M.J., Gibaud A., Bardeau J.F., White J.W. An X-ray reflectivity study of evaporation-induced self-assembled titania-based films. Journal of Materials Chemistry 16, 2478-2484 (2006)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Chemistry (3)

Kalinin I.V., Koza M., Lauter H., Lauter-Pasyuk V.V., Puchkov A.V. Surface excitations in liquid helium nanofilms. Crystallography Reports 52, 466-470 (2007)

Klimenko N.A., Lisichkin Y.V., Syrykh G.F., Ivanov A.S., Stride J.A. Dispersion of acoustic-like and optic-like vibrational excitations in Ni2B metallic glass. Crystallography Reports 52, 471-473 (2007)

Kohlmann H., Ritter C. Refinement of the crystal structures of palladium rich In-Pd compounds by X-ray and neutron powder diffraction. Zeitschrift für Naturforschung B 62, 929-934 (2007)

Kuchta B., Firlej L., Denoyel R., Rols S., Johnson M.R. Melting mechanism of monolayers adsorbed in cylindrical pores: An influence of the pore wall roughness. Applied Surface Science 253, 5601-5605 (2007)

Lau Y.G.J., Klein S., Newton C.J.P., Richardson R.M. Surface ordering at the air-nematic interface. Part 2. A spectroscopic ellipsometry study of orientational order. Liquid Crystals 34, 421-429 (2007)

Lau Y.G.J., Richardson R.M., Dalgliesh R.M., Zimmermann H. Surface ordering at the air-nematic interface. Part 1. A neutron reflection study of translational order. Liquid Crystals 34, 333-341 (2007)

Le Toquin R., Paulus W., Cousson A., Prestipino C., Lamberti C. Time-resolved in situ studies of oxygen intercalation into SrCoO2.5, performed by neutron diffraction and X-ray absorption spectroscopy. Journal of the American Chemical Society 128, 13161-13174 (2006)

Levi E., Mitelman A., Aurbach D., Isnard O. On the mechanism of triclinic distortion in Chevrel phase as probed by in-situ neutron diffraction. Inorganic Chemistry 46, 7528-7535 (2007)

Loussot C., Afanasiev P., Vrinat M., Jobic H., Leverd P.C. Amorphous cobalt oxysulfide as a hydrogen trap. Chemistry of Materials 18, 5659-5668 (2006)

Madsen G.K.H., McIntyre G.J., Schiøtt B., Larsen F.K. The low-barrier hydrogen bond of deuterated benzoylacetone probed by very low temperature neutron and X-ray diffraction studies and theoretical calculations. Chemistry - A European Journal 13, 5539-5547 (2007)

Mangalam R.V.K., Mandal P., Suard E., Sundaresan A. Ferroelectricity in ordered perovskite 3+ 5+ 5+ 3+ 2 BaBi0.5 (Bi0.2 Nb0.3 )O3 with Bi :6s lone pair at the B-site. Chemistry of Materials 19, 4114-4116 (2007)

Mashkina E., Magerl A., Ollivier J., Göbbels M., Seifert F. Oxygen mobility in the perovskite

SrTi1- x Fex O3 - ␦ (x =0.8). Physical Review B 74, 214106-1-214106-7 (2006)

Mason P.E., Neilson G.W., Enderby J.E., Saboungi M.L., Cuello G., Brady J.W. Neutron diffraction and simulation studies of the exocyclic hydroxymethyl conformation of glucose. Journal of Chemical Physics 125, 224505-1-224505-9 (2006)

Matteucci F., Cruciani G., Dondi M., Baldi G., Barzanti A. Crystal structural and optical properties of

Cr-doped Y2Ti2O7 and Y2Sn2O7 pyrochlores. Acta Materialia 55, 2229-2238 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Chemistry (4)

McCabe E.E., Jones I.P., Zhang D., Hyatt N.C., Greaves C. Crystal structure and electrical characte- risation of Bi2NbO5F: An Aurivillius oxide fluoride. Journal of Materials Chemistry 17, 1193-1200 (2007)

Melnychenko-Koblyuk N., Grytsiv A., Fornasari L., Kaldarar H., Michor H., Röhrbacher F., Koza M., Royanian E., Bauer E., Rogl P., Rotter M., Schmid H., Marabelli F., Devishvili A., Doerr M., Giester G. Ternary clathrates Ba–Zn–Ge: Phase equilibria, crystal chemistry and physical properties. Journal of Physics Condensed Matter 19, 216223-1-216223-26 (2007)

Miranda L., Boulahya K., Varela A., González-Calbet J.M., Parras M., Hernando M., Fernández-Díaz M.T., Feteira A., Sinclair D.C. Structure-property relationships of the 10H hexagonal-type perovskite

BaMn0.4 Fe0.6 O2.73. Chemistry of Materials 19, 3425-3432 (2007)

Miranda L., Ramírez-Castellanos J., Hernando M., Varela A., González-Calbet J.M., Parras M.

Structural chemistry of a new 10H hexagonal perovskite: BaMn0.4 Fe0.6 O2.73. European Journal of Inorganic Chemistry 2007, 2129-2135 (2007)

Miranda L., Ramírez-Castellanos J., Valera A., González-Calbet J., Parras M., Hernando M., Fernández-Díaz M.T., García Hernandez M. Structural chemistry and magnetic properties of the

BaMn0.4 Co 0.6 O2.83 hexagonal perovskite. Chemistry of Materials 19, 1503-1508 (2007)

Palewicz A., Przenioslo R., Sosnowska I., Hewat A.W. Atomic displacements in BiFeO3 as a function of temperature: Neutron diffraction study. Acta Crystallographica B 63, 537-544 (2007)

Parshin P.P., Zemlyanov M.G., Brand R.A. Partial spectra of atomic thermal vibrations in decagonal and icosahedral quasicrystals. Crystallography Reports 52, 436-439 (2007)

Parshin P.P., Zemlyanov M.G., Brand R.A. Interatomic force interaction in an i-AlCuFe quasicrystal. Crystallography Reports 52, 1020-1024 (2007)

Popa I., Rivoirard S., de Rango P., Fruchart D. In situ neutron diffraction study of the nitrogenation process applied to NdFe10.5 V1.5 alloys. Journal of Alloys and Compounds 428, 44-48 (2007)

Ranzieri P., Masino M., Girlando A., Lemée-Cailleau M.H. Temperature-induced valence and structural instability in DMTTF-CA: Single-crystal Raman and infrared measurements. Physical Review B 76, 134115-1-134115-8 (2007)

Retuerto M., Alonso J.A., Martínez-Lope M.J., Menéndez N., Tornero J., García Hernández M.

Structural and magnetotransport features in new electron-doped Sr2–x Cex FeMoO6 double perovskites. Journal of Materials Chemistry 16, 865-873 (2006)

Sferrazza M., Carelli C. Interfaces and fluctuations in confined polymeric liquid mixtures: from immiscible to near critical systems. Journal of Physics Condensed Matter 19, 073102-1-073102-34 (2007)

Spagnoli S., Schott M., Johnson M., Toupet L. Structural study of two reactive diacetylenes. Chemical Physics 333, 236-245 (2007)

Stride J.A., Jayasooriya U.A., Zanotti J.M., Kahn R. Molecular dynamics of the self-organising strong hydrogen bonded 3,5- dimethylpyrazole. New Journal of Chemistry 30, 425-429 (2006)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Chemistry (5)

Tang X., Dong J., Hutchins P., Shebanova O., Gryko J., Barnes P., Cockcroft J.K., Vickers M., McMillan

P.F. Thermal properties of Si136: Theoretical and experimental study of the type-II clathrate polymorph of Si. Physical Review B 74, 014109-1-014109-10 (2006)

Van der Maelen J.F., Gutiérrez-Puebla E., Monge A., García-Granda S., Resa I., Carmona E., Fernández-Díaz M.T., McIntyre G.J., Pattison P., Weber H.P. Experimental and theoretical characteri- 5 zation of the Zn-Zn bond in [Zn2(␩ - C5 Me5 ) 2]. Acta Crystallographica B 63, 862-868 (2007)

Van Thournout M., Aldon L., Womes M., Ducourant B., Olivier-Fourcade J., Tessier C., Levasseur S.

Metal-doped Li2Ti3O7 with ramsdellite structure as high voltage anode for new generation Li-ion batteries. Journal of Power Sources 174, 1270-1274 (2007)

Witte U., Schedler R., Stockert O., Loewenhaupt M. The investigation of the crystalline electric field of CeCu2 and CeCu6. Journal of Low Temperature Physics 147, 97-110 (2007)

Yartys V.A., Denys R.V., Isnard O., Delaplane R.G., Svedlindh P., Buschow K.H.J. Crystal and magnetic structure of TbNiSnD studied by neutron powder diffraction. Journal of Magnetism and Magnetic Materials 311, 639-643 (2007)

Yue W., Hill A.H., Harrison A., Zhou W. Mesoporous single-crystal Co3O4 templated by cage- containing mesoporous silica. Chemical Communications, 2518-2520 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Engineering

Ban G., Bodek K., Daum M., Henneck R., Heule S., Kasprzak M., Khomutov N., Kirch K., Kistryn S., Knecht A., Knowles P., Kuzniak M., Lefort T., Mtchedlishvili A., Naviliat-Cuncic O., Plonka C., Quémener G., Rebetez M., Rebreyend D., Roccia S., Rogel G., Tur M., Weis A., Zejma J., Zsigmond G. Direct experimental limit on neutron–mirror-neutron oscillations. Physical Review Letters 99, 161603-1-161603-4 (2007)

Beltran D., Toledo J., Klora A.C., Ramos-Lerate I., Martínez J.C. A self contained Linux based data acquisition system for 2D detectors with delay line readout. Nuclear Instruments and Methods in Physics Research A 570, 511-517 (2007)

Ehouarne L., Putero M., Mangelinck D., Nemouchi F., Bigault T., Ziegler E., Coppard R. In situ study of the growth kinetics and interfacial roughness during the first stages of nickel–silicide formation. Microelectronic Engineering 83, 2253-2257 (2006)

James J.A., Edwards L. Application of robot kinematics methods to the simulation and control of neutron beam line positioning systems. Nuclear Instruments and Methods in Physics Research A 571, 709-718 (2007)

James M.N., Hughes D.J., Chen Z., Lombard H., Hattingh D.G., Asquith D., Yates J.R., Webster P.J. Residual stresses and fatigue performance. Engineering Failure Analysis 14, 384-395 (2007)

Mukhopadhyay R., Mitra S., Johnson M., Rajeev Kumar V.R., Pradeep T. Evolution of the alkyl-chain dynamics in monolayer-protected gold clusters. Physical Review B 75, 075414-1-075414-8 (2007)

Oseen-Senda K.M., Lundell F., Hillenbach A., Pauchet J. The cooling of PEFC with pentane boiling in minichannels: A study of flow instabilities using neutron radiography visualization. Heat Transfer Engineering 28, 49-57 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Liquids and Glasses

Albergamo F., Bossy J., Pearce J.V., Schober H., Glyde H.R. Boson localization and excitations of liquid 4He confined in gelsil. Physical Review B 76, 064503-1-064503-10 (2007)

Ansell S., Barnes A.C., Mason P.E., Neilson G.W., Ramos S. X-ray and neutron scattering studies of the hydration structure of alkali ions in concentrated aqueous solutions. Biophysical Chemistry 124, 171-179 (2006)

Arrese-Igor S., Arbe A., Alegría A., Colmenero J., Frick B. Phenylene ring dynamics in phenoxy and the effect of intramolecular linkages on the dynamics of some engineering thermoplastics below the glass transition temperature. Physical Review E 75, 051801-1-051801-13 (2007)

Baldi G., Benassi P., Bove L.E., Caponi S., Fabiani E., Fioretto D., Fontana A., Giugni A., Nardone M.,

Sampoli M., Scarponi F. Dynamic-to-static crossover in the acoustic attenuation of v-GeO2. Europhysics Letters 78, 36001-p1-36001-p6 (2007)

Barandiarán J.M., Bermejo F.J., Gutiérrez J., Fernández Barquín L. Spin disorder in Fe-doped manganites. Journal of Non-Crystalline Solids 353, 757-762 (2007)

Bencivenga F., Cunsolo A., Krisch M., Monaco G., Orsingher L., Ruocco G., Sette F., Vispa A. Structural and collisional relaxations in liquids and supercritical fluids. Physical Review Letters 98, 085501-1-085501-4 (2007)

Bencivenga F., Cunsolo A., Krisch M., Monaco G., Ruocco G., Sette F. High-frequency dynamics of liquid and supercritical nitrogen. Philosophical Magazine 87, 665-671 (2007)

Bermejo F.J., Fernández-Perea R., Cabrillo C., Jíménez-Ruiz M., Maira-Vidal A., Ruiz-Martin M.D., Stunault A. Stochastic dynamics in liquid potassium as explored by polarized neutron scattering. Journal of Non-Crystalline Solids 353, 3129-3133 (2007)

Bermejo F.J., Fernández-Perea R., Cabrillo C., Krivchikov A.I., Yushchenko A.N., Manzhelii V.G., Korolyuk O.A., González M.A., Jíménez-Ruiz M. Quantitative evaluation of the effects of positional versus orientational disorder on the scattering of acoustic phonons in disordered matter. Fizika Nizkikh Temperatur 33, 790-797 (2007)

Bermejo F.J., Fernández-Perea R., Cabrillo C., Krivchikov A.I., Yushchenko A.N., Manzhelii V.G., Korolyuk O.A., González M.A., Jíménez-Ruiz M. Quantitative evaluation of the effects of positional versus orientational disorder on the scattering of acoustic phonons in disordered matte. Low Temperature Physics 33, 606-611 (2007)

Bichara C., Johnson M., Gaspard J.P. Octahedral structure of liquid GeSb2Te4 alloy: First-principles molecular dynamics study. Physical Review B 75, 060201-1-060201-4 (2007)

Böhm M., Godfrin H., Krotscheck E., Lauter H.J., Meschke M., Panholzer M. Pair excitations and vertex corrections in Fermi fluids and the dynamic structure function of two-dimensional 3He. International Journal of Modern Physics B 21, 2055-2066 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Liquids and Glasses (2)

Bove L.E., Formisano F., Guarini E., Ivanov A., Petrillo C., Sacchetti F. Evidence for the coexistence of two density fluctuation modes in molten Li30 Bi70 as probed by neutron scattering. Europhysics Letters 79, 16002-p1-16002-p2 (2007)

Buchenau U., Wischnewski A., Ohl M., Fabiani E. Neutron scattering evidence on the nature of the boson peak. Journal of Physics Condensed Matter 19, 205106-1-205106-15 (2007)

Caponi S., Fontana A., Mattarelli M., Montagna M., Rossi F. The influence of the fictive temperature and the OH content on the dynamical properties of vitreous silica: Comparison of Raman, Brillouin, and neutron scattering spectra. Journal of Physics Condensed Matter 19, 205149-1-205149-6 (2007)

Cole J.M., Newport R.J. Direct observation of the R ... R separation in rare-earth phosphate glasses. Journal of Non-Crystalline Solids 353, 1773-1778 (2007)

Cole J.M., Wright A.C., Newport R.J., Sinclair R.N., Fischer H.E., Cuello G.J., Martin R.A. The struc- ture of the rare-earth phosphate glass (Sm2 O3 ) 0.205 (P2 O5 ) 0.795 studied by anomalous dispersion neutron diffraction. Journal of Physics Condensed Matter 19, 056002-1-056002-12 (2007)

Cristiglio V., Hennet L., Cuello G.J., Pozdnyakova I., Bytchkov A., Palleau P., Fischer H.E., Zanghi D.,

Saboungi M.L., Price D.L. Structural study of levitated liquid Y2O3 using neutron scattering. Journal of Non-Crystalline Solids 353, 993-995 (2007)

Cristiglio V., Hennet L., Cuello G.J., Pozdnyakova I., Johnson M.R., Fischer H.E., Zanghi D., Vu Van Q., Wilding M.C., Greaves G.N., Price D.L. Structure of molten yttrium aluminates: A neutron diffrac- tion study. Journal of Physics Condensed Matter 19, 415105-1-415105-11 (2007)

Cuello G.J., Fernández-Perea R., Bermejo F.J., Román-Ross G., Campo J. Structure of Fe–Ni and Fe–Ni–S molten alloys by neutron diffraction. Journal of Non-Crystalline Solids 353, 2987-2992 (2007)

Cuello G.J., Jíménez-Ruiz M., González M.A. Structure and dynamics of non-crystalline materials at the Institut Laue Langevin. Journal of Non-Crystalline Solids 353, 724-728 (2007)

Cuello G.J., Piarristeguy A.A., Fernández-Martínez A., Fontana M., Pradel A. Structure of chalcogenide glasses by neutron diffraction. Journal of Non-Crystalline Solids 353, 729-732 (2007)

Dahlborg U., Besser M., Calvo-Dahlborg M., Cuello G., Dewhurst C.D., Kramer M.J., Morris J.R., Sordelet D.J. Structure of molten Al–Si alloys. Journal of Non-Crystalline Solids 353, 3005-3010 (2007)

Demmel F., Diepold A., Aschauer H., Morkel C. Temperature dependence of the de Gennes narrowing in liquid rubidium. Physical Review B 73, 104207-1-104207-5 (2006)

Demmel F., Diepold A., Aschauer H., Morkel C. The temperature dependent collective dynamics of liquid Rubidium. Journal of Non-Crystalline Solids 353, 3164-3168 (2007)

Dorner B. Brillouin scattering with neutrons from liquid lead and some other materials. Journal of Neutron Research 14, 293-296 (2006)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Liquids and Glasses (3)

Fernández-Martínez A., Gorría P., Cuello G.J., Santos J.D., Pérez M.J. Kinetics of crystallization of FeB-based amorphous alloys studied by neutron thermo-diffractometry. Journal of Non-Crystalline Solids 353, 855-858 (2007)

Fontana A., Orsingher L., Rossi F., Buchenau U. Dynamics of a hydrogenated silica xerogel: A neutron scattering study. Physical Review B 74, 172304-1-172304-4 (2006)

Fontana A., Rossi F., Viliani G., Caponi S., Fabiani E., Baldi G., Ruocco G., Dal Maschio R. The Raman coupling function in disordered solids: A light and neutron scattering study on glasses of different fragility. Journal of Physics Condensed Matter 19, 205145-1-205145-6 (2007)

Glyde H.R. Dynamics of quantum liquids in nanoporous media. European Physical Journal Special Topics 141, 75-81 (2007)

González M.A., Mondelli C., Cabrillo C., Fernández-Perea R., Bermejo F.J., Albergamo F., Enciso E., Carbajo C., Torralvo M.J. Study of the effects of confinement in the collective excitations of liquid deuterium. European Physical Journal Special Topics 141, 35-38 (2007)

Goremychkin E.A., Osborn R., Rainford B.D., Adroja D.T., Koza M. Magnetic dynamics of the spin- glass system PrAu2Si2: An inelastic neutron scattering study. Journal of Magnetism and Magnetic Materials 310, 1535-1536 (2007)

Guégan R., Lefort R., Béziel W., Morineau D., Guendouz M., Frick B. Dynamics of 8CB confined into porous silicon probed by incoherent neutron backscattering experiments. European Physical Journal Special Topics 141, 29-34 (2007)

Guégan R., Morineau D., Lefort R., Moréac A., Béziel W., Guendouz M., Zanotti J.M., Frick B. Molecular dynamics of a short-range ordered smectic phase nanoconfined in porous silicon. Journal of Chemical Physics 126, 064902-1-064902-10 (2007)

Hennet L., Pozdnyakova I., Cristiglio V., Cuello G.J., Jahn S., Krishnan S., Saboungi M.L., Price D.L. Short- and intermediate-range order in levitated liquid aluminates. Journal of Physics Condensed Matter 19, 455210-1-455210-11 (2007)

Hennet L., Pozdnyakova I., Cristiglio V., Krishnan S., Bytchkov A., Albergamo F., Cuello G.J., Brun J.F., Fischer H.E., Zanghi D., Brassamin S., Saboungi M.L., Price D.L. Structure and dynamics of levitated liquid aluminates. Journal of Non-Crystalline Solids 353, 1705-1712 (2007)

Holland-Moritz D., Heinen O., Bellissent R., Schenk T. Short-range order of stable and undercooled liquid titanium. Materials Science and Engineering A 449- 451, 42- 45 (2007)

Hosokawa S., Pilgrim W.C., Demmel F., Albergamo F. Collective dynamics of liquid Te: The most non-simple liquid metal. Journal of Non-Crystalline Solids 352, 5114-5117 (2006)

Hugouvieux V., Farhi E., Johnson M.R., Juranyi F., Bourges P., Kob W. Structure and dynamics of l - Ge: Neutron scattering experiments and ab initio molecular dynamics simulations. Physical Review B 75, 104208-1-104208-9 (2007)

Jahn S., Suck J.B., Koza M.M. Atomic dynamics in liquid K x S b 1 - x alloys. Journal of Non-Crystalline Solids 353, 3145-3148 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Liquids and Glasses (4)

Koza M.M., May R.P., Schober H. On the heterogeneous character of water’s amorphous polymorphism. Journal of Applied Crystallography 40, s517-s521 (2007)

Krivchikov A.I., Yushchenko A.N., Korolyuk O.A., Bermejo F.J., Cabrillo C., González M.A. Anomaly in temperature dependence of thermal transport of two hydrogen-bonded glass-forming liquids. Physical Review B 75, 214204-1-214204-6 (2007)

Le Quellec C., Dosseh G., Audonnet F., Brodie-Linder N., Alba-Simionesco C., Häussler W., Frick B. Influence of surface interactions on the dynamics of the glass former ortho-terphenyl confined in nano- porous silica. European Physical Journal Special Topics 141, 11-18 (2007)

Maccarini M., Steitz R., Himmelhaus M., Fick J., Tatur S., Wolff M., Grunze M., Janecek J., Netz R.R. Density depletion at solid-liquid interfaces: A neutron reflectivity study. Langmuir 23, 598-608 (2007)

Magazù S., Migliardo F., Malomuzh N.P., Blazhnov I.V. Theoretical and experimental models on viscosity: I. Glycerol. Journal of Physical Chemistry B 111, 9563-9570 (2007)

Mason P.E., Neilson G.W., Dempsey C.E., Brady J.W. Neutron diffraction and simulation studies of

CsNO3 and Cs2CO3 solutions. Journal of the American Chemical Society 128, 15136-15144 (2006)

McLain S.E., Imberti S., Soper A.K., Botti A., Bruni F., Ricci M.A. Structure of 2 molar NaOH in aqueous solution from neutron diffraction and empirical potential structure refinement. Physical Review B 74, 094201-1-094201-8 (2006)

Michot L.J., Delville A., Humbert B., Plazanet M., Levitz P. Diffusion of water in a synthetic clay with tetra- hedral charges by combined neutron time-of-flight measurements and molecular dynamics simulations. Journal of Physical Chemistry C 111, 9818-9831 (2007)

Mirebeau I., Apetrei A., Goncharenko I., Andreica D., Bonville P., Sanchez J.P., Amato A., Suard E., Crichton W.A., Forget A., Colson D. Pressure-induced ferromagnet to spin-glass transition in Gd2 Mo2 O7. Physical Review B 74, 174414-1-174414-11 (2006)

Mizuno A., Itami T., Ferlat G., San Miguel A., Jal J.F. Liquid structure of Rb–Hg alloys studied by neutron diffraction. Journal of Non-Crystalline Solids 353, 3022-3026 (2007)

Montagnat M., Weiss J., Chevy J., Duval P., Brunjail H., Bastie P., Gil Sevillano J. The heterogeneous nature of slip in ice single crystals deformed under torsion. Philosophical Magazine 86, 4259-4270 (2006)

Pardo L.C., Bermejo F.J., Tamarit J.L., Cuello G.J., Lunkenheimer P., Loidl A. Structural changes across the glass-transition in a glassy-crystal. Journal of Non-Crystalline Solids 353, 999-1001 (2007)

Pardo L.C., Tamarit J.L., Veglio N., Bermejo F.J., Cuello G.J. Comparison of short-range-order in liquid- and rotator-phase states of a simple molecular liquid: A reverse Monte Carlo and molecular dynamics analysis of neutron diffraction data. Physical Review B 76, 134203-1-134203-6 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Liquids and Glasses (5)

Perrin J.C., Lyonnard S., Volino F., Guillermo A. Gaussian model for localized translational motion. Application to water dynamics in Nafion ® studied by quasi-elastic neutron scattering. European Physical Journal Special Topics 141, 57-60 (2007)

Piarristeguy A.A., Cuello G.J., Arcondo B., Pradel A., Ribes M. Neutron thermodiffractometry study of silver chalcogenide glasses. Journal of Non-Crystalline Solids 353, 1243-1246 (2007)

Pickup R.M., Cywinski R., Pappas C. A novel approach to modelling non-exponential spin glass relaxation. Physica B 397, 99-101 (2007)

Pozdnyakova I., Hennet L., Brun J.F., Zanghi D., Brassamin S., Cristiglio V., Price D.L., Albergamo F., Bytchkov A., Jahn S., Saboungi M.L. Longitudinal excitations in Mg–Al–O refractory oxide melts studied by inelastic X-ray scattering. Journal of Chemical Physics 126, 114505-1-114505-4 (2007)

Rébiscoul D., Rieutord F., Né F., Frugier P., Cubitt R., Gin S. Water penetration mechanisms in nuclear glasses by X-ray and neutron reflectometry. Journal of Non-Crystalline Solids 353, 2221-2230 (2007)

Ruiz-Martín M.D., Jíménez-Ruiz M., Bermejo F.J., Fernández-Perea R. Microscopic collective dynamics in liquid tellurium. Journal of Non-Crystalline Solids 353, 1005-1007 (2007)

Ruiz-Martín M.D., Jíménez-Ruiz M., Plazanet M., Bermejo F.J., Fernández-Perea R., Cabrillo C. Microscopic dynamics in molten Ni: Experimental scrutiny of embedded-atom-potential simulations. Physical Review B 75, 224202-1-224202-11 (2007)

Ruiz-Martin M.D., Jíménez-Ruiz M., Stunault A., Bermejo F.J., Fernández-Perea R., Cabrillo C. Stochastic dynamics in molten potassium explored by polarized quasielastic neutron scattering. Physical Review B 76, 174201-1-174201-10 (2007)

Russo D., Hura G.L., Copley J.R.D. Effects of hydration water on protein methyl group dynamics in solution. Physical Review E 75, 040902-1-040902-3 (2007)

Salmon P.S. Decay of the pair correlations and small-angle scattering for binary liquids and glasses. Journal of Physics Condensed Matter 18, 11443-11469 (2006)

Salmon P.S. Structure of liquids and glasses in the Ge-Se binary system. Journal of Non-Crystalline Solids 353, 2959-2974 (2007)

Salzmann C.G., Radaelli P.G., Hallbrucker A., Mayer E., Finney J.L. The preparation and structures of hydrogen ordered phases of ice. Science 311, 1758-1761 (2006)

Sani L., Bove L.E., Petrillo C., Sacchetti F. High frequency dynamics of liquid bismuth. Journal of Non-Crystalline Solids 353, 3139-3144 (2007)

Schönhals A., Goering H., Schick C., Frick B., Mayorova M., Zorn R. Segmental dynamics of poly(methyl phenyl siloxane) confined to nanoporous glasses. European Physical Journal Special Topics 141, 255-259 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Liquids and Glasses (6)

Schönhals A., Schick C., Huth H., Frick B., Mayorova M., Zorn R. Molecular dynamics in glass- forming poly(phenyl methyl siloxane) as investigated by broadband thermal, dielectric and neutron spectroscopy. Journal of Non-Crystalline Solids 353, 3853-3861 (2007)

Sigaev V.N., Golubev N.V., Usmanova L.Z., Stefanovich S.Y., Pernice P., Fanelli E., Aronne A., Champagnon B., Califano V., Vouagner D., Konstantinova T.E., Glazunova V.A. On the nature of the second-order optical nonlinearity of nanoinhomogeneous glasses in the Li2O -Nb2O5 -SiO2 system. Glass Physics and Chemistry 33, 97-105 (2007)

Sobolev O., Cuello G.J., Román-Ross G., Skipper N.T., Charlet L. Hydration of Hg2+ in aqueous solution studied by neutron diffraction with isotopic substitution. Journal of Physical Chemistry A 111, 5123-5125 (2007)

Stewart J.R., Hillier A.D., Manuel P., Cywinski R. A zero-field μSR study of glassy spin dynamics in ␥ - MnCu. Journal of Magnetism and Magnetic Materials 310, 1520-1522 (2007)

Svanberg C., Engberg D., Uematsu T., Andersson D., Frick B. Solvent diffusion in a gel when escaping the confining polymer cage. European Physical Journal Special Topics 141, 273-276 (2007)

Syrykh G.F., Zemlyanov M.G., Ivanov A.S., Stride J.A., Lisichkin Y.V., Klimenko N.A. Observation of the collective vibrational modes in Ni42 Nb58 metallic glass. Journal of Non-Crystalline Solids 353, 3188-3191 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Magnetism

Aksenov V.L., Nikitenko Y.V., Petrenko A.V., Uzdin V.M., Khaidukov Y.N., Zabel H. Features of the magnetic state of the layered Fe-V nanostructure of the superconductor-ferromagnet type. Crystallography Reports 52, 381-386 (2007)

Alba M., Pouget S., Fouquet P., Farago B., Pappas C. Dynamical scaling and critical scattering in pure and disordered ferromagnets probed by NSE. Physica B 397, 102-104 (2007)

Alekseev P.A., Nemkovski K.S., Mignot J.M., Ivanov A.S., Nefeodova E.V., Sadikov I.P., Iga F.,

Takabatake T. Dynamical magnetic correlations in the YbB12 kondo insulator: Neutron investigations with a polarization analysis. Crystallography Reports 52, 387-392 (2007)

Álvarez-Serrano I., López M.L., Pico C., Veiga M.L. Transport properties of new Ti manganites: Sr2 - x La x MnTi O6 (0.25 x 1). Journal of Physics D 40, 3016-3023 (2007)

Apetrei A., Mirebeau I., Goncharenko I., Andreica D., Bonville P. Study of ferromagnetic–spin glass threshold in R2 Mo2 O7 by high-pressure neutron diffraction and SR. Journal of Physics Condensed Matter 19, 145214-1-145214-9 (2007)

Augsburger M.S., Viola M.C., Pedregosa J.C., Carbonio R.E., Alonso J.A. Crystal structure and magnetism of the double perovskites Sr3 Fe2Te O9 and Ba3 Fe2Te O9 : A neutron diffraction study. Journal of Materials Chemistry 16, 4235-4242 (2006)

Aurelio G., Curiale J., Sánchez R.D., Cuello G.J. Effects on the physical properties of cation substitution in the layered cobaltites Y(Ba1- x Ca x )Co2 O5.5. Physica B 398, 223-228 (2007)

Balazs G., Cloke G.N., Green J.C., Harker R.M., Harrison A., Hitchcock P.B., Jardine C.N., Walton R. Cerium(III) and cerium(IV) bis(8 -pentalene) sandwich complexes: Synthetic, structural, spectroscopic, and theoretical studies. Organometallics 26, 3111-3119 (2007)

Blackburn E., Hiess A., Bernhoeft N., Rheinstädter M.C., Fouquet P., Lander G.H. Neutron spin-echo on magnetic single crystals in the quantum limit. Physica B 397, 95-98 (2007)

Bouguerra A., Fillion G., Hlil E.K., Wolfers P. Y3 Fe5 O12 yttrium iron garnet and lost magnetic moment (computing of spin density). Journal of Alloys and Compounds 442, 231-234 (2007)

Bowell C., Laver M., Forgan E.M., Charalambous D., Lycett R.J., Fort D., Kohlbrecher J., Dewhurst C.D., Cubitt R. Symmetry-breaking degenerate vortex lattice structures in pure niobium. Physica C 460 - 462, 1224-1225 (2007)

Braun H.B., Kulda J., Roessli B., Visser D., Krämer K.W., Güdel H.U., Böni P. Chiral quantum excitations in the anisotropic antiferromagnet CsCoBr3. Journal of Magnetism and Magnetic Materials 310, 1194-1196 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Magnetism (2)

Brown P.J., Chatterji T. Neutron diffraction and polarimetric study of the magnetic and crystal structures of HoMnO3 and YMnO3. Journal of Physics Condensed Matter 18, 10085-10096 (2006)

Brown P.J., Gandy A.P., Ishida K., Kainuma R., Kanomata T., Matsumoto M., Morito H., Neumann K.U., Oikawa K., Ouladdiaf B., Ziebeck K.R.A. Magnetic shape memory behaviour. Journal of Magnetism and Magnetic Materials 310, 2755-2760 (2007)

Brown P.J., Gandy A.P., Ishida K., Kainuma R., Kanomata T., Morito H., Neumann K.U., Oikawa K., Ziebeck K.R.A. Crystal structures and magnetization distributions in the field dependent ferromagnetic shape memory alloy Ni54 Fe19 Ga27. Journal of Physics Condensed Matter 19, 016201-1-016201-10 (2007)

Brusetti R., Bordet P., Bossy J., Schober H., Eibl S. Superconductivity in the tungsten bronze

RbxWO3 (0.20 x 0.33) in connection with its structure, electronic density of states, and phonon density of states. Physical Review B 76, 174511-1-174511-15 (2007)

Caciuffo R., Magnani N., Santini P., Carretta S., Amoretti G., Blackburn E., Enderle M., Brown P.J., Lander G.H. Anisotropic magnetic fluctuations in 3- k antiferromagnets. Journal of Magnetism and Magnetic Materials 310, 1698-1702 (2007)

Carling S.G., Visser D., Day P. Magnetic order in the organic–inorganic layer compound

(CD3 PO3) Mn·D2O: A neutron and synchrotron X-ray powder diffraction study. Journal of Materials Chemistry 16, 2698-2701 (2006)

Chang J., Schnyder A.P., Gilardi R., Rønnow H.M., Pailhes S., Christensen N.B., Niedermayer C., McMorrow D.F., Hiess A., Stunault A., Enderle M., Lake B., Sobolev O., Momono N., Oda M., Ido M., Mudry C., Mesot J. Magnetic-field-induced spin excitations and renormalized spin gap of the underdoped La1.895 Sr0.105 CuO4 superconductor. Physical Review Letters 98, 077004-1-077004-4 (2007)

Chapuis Y., Yaouanc A., Dalmas de Réotier P., Pouget S., Fouquet P., Cervellino A., Forget A. Ground state of the geometrically frustrated compound Tb2Sn2O7. Journal of Physics Condensed Matter 19, 446206-1-446206-7 (2007)

Chatterji T., Ghosh S., Singh A., Regnault L.P., Rheinstädter M. Spin dynamics of YMnO3 studied via inelastic neutron scattering and the anisotropic Hubbard model. Physical Review B 76, 144406-1-144406-10 (2007)

Christensen N.B., Rønnow H.M., Mesot J., Ewings R.A., Momono N., Oda M., Ido M., Enderle M., McMorrow D.F., Boothroyd A.T. Nature of the magnetic order in the charge-ordered cuprate

La1.48 Nd 0.4 Sr 0.12 CuO4. Physical Review Letters 98, 197003-1-197003-4 (2007)

Coomer F.C., Bondah-Jagalu V., Grant K.J., Harrison A., McIntyre G.J., Rønnow H.M., Feyerherm R., Wand T., Meissner M., Visser D., McMorrow D.F. Neutron diffraction studies of nuclear and magnetic structures in the S =1/2 square Heisenberg antiferromagnets (d6-5CAP)2 CuX4 (X=Br and Cl). Physical Review B 75, 094424-1-094424-11 (2007)

Coroian N., Klosek V., Isnard O. The influence of substituting Si for Co on the magnetic properties of PrCo5. Journal of Alloys and Compounds 427, 5-10 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Magnetism (3)

Cubitt R., White J.S., Laver M., Eskildsen M.R., Dewhurst C.D., Paul D.McK., Crichton A.J., Ellerby M., Howard C., Kurban Z., Norris F. Small-angle neutron scattering measurements of the vortex lattice in

CaC6. Physical Review B 75, 140516-1-140516-4 (2007)

Cussen E.J. Structural and magnetic study of the cation-ordered perovskites Ba2– x Srx ErMoO6. Journal of Solid State Chemistry 180, 474-483 (2007) de Pedro I., Rojo J.M., Pizarro J.L., Rodríguez Fernández J., Sanchez-Marcos J., Fernández-Díaz M.T.,

Arriortua M., Rojo T. Magnetic evolution of the antiferromagnetic Co2– x Cux (OH) PO4 (0 x 2) solid solution. A neutron diffraction study. Journal of Materials Chemistry 17, 3915-3926 (2007)

De Teresa J.M., Ritter C., Algarabel P.A., Yusuf S.M., Blasco J., Kumar A., Marquina C., Ibarra M.R. Detailed neutron study of the crossover from long-range to short-range magnetic ordering in

(Nd1- xTbx ) 0.55 Sr0.45 MnO3 manganites. Physical Review B 74, 224442-1-224442-12 (2006)

DeBeer-Schmitt L., Eskildsen M.R., ichioka M., Machida K., Jenkins N., Dewhurst C.D., Abrahamsen A.B.,

Bud’ko S.L., Canfield P.C. Pauli paramagnetic effects on vortices in superconducting TmNi2B2C. Physical Review Letters 99, 167001-1-167001-4 (2007)

Deen P.P., Yokaichiya F., de Santis A., Bobba F., Wildes A.R., Cucolo A.M. Ferromagnetic clusters and superconducting order in La 0.7 Ca 0.3 MnO3 /YBa2 Cu3O7 - heterostructures. Physical Review B 74, 224414-1-224414-8 (2006)

Deen P.P., Yokaichiya F., Paolasini L., Lee S., de Santis A., Bobba F., Cucolo A.M. Electronic and magnetic order in La 0.7 Ca 0.3 MnO3 /YBa2Cu3O7 - superlattices. Journal of Magnetism and Magnetic Materials 310, 2286-2288 (2007)

Demmel F., Chatterji T. Persistent spin waves above the Néel temperature in YMnO3. Physical Review B 76, 212402-1-212402-4 (2007)

Doyle B.P., Carleschi E., Magnano E., Malvestuto M., Dee A.A., Wills A.S., Janssen Y., Canfield P.C. Temperature-independent ytterbium valence in YbGaGe. Physical Review B 75, 235109-1-235109-8 (2007)

Ehlers G., Gardner J.S., Booth C.H., Daniel M., Kam K.C., Cheetham A.K., Antonio D., Brooks H.E., Cornelius A.L., Bramwell S.T., Lago J., Häussler W., Rosov N. Dynamics of diluted

Ho spin ice Ho2– xYx Ti2 O7 studied by neutron spin echo spectroscopy and ac susceptibility. Physical Review B 73, 174429-1-174429-6 (2006)

Ehlers G., Ritter C., Stewart J.R., Hillier A.D., Maletta H. Phase transition of geometrically frustrated TbNiAl in a magnetic field. Physical Review B 75, 024420-1-024420-5 (2007)

Fennell T., Bramwell S.T., McMorrow D.F., Manuel P., Wildes A.R. Pinch points and Kasteleyn transitions in kagome ice. Nature Physics 3, 566-572 (2007)

Fernández Barquín L., García Calderón R., Farago B., Rodríguez-Carvajal J., Bleloch A., McComb D., Chater R., Pankhurst Q.A. Neutron spin echo evidence of mesoscopic spin correlations among Fe(Cu) ferromagnetic nanoparticles in a silver diamagnetic matrix. Physical Review B 76, 172404-1-172404-4 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Magnetism (4)

Fischer H.E., Hennet L., Cristiglio V., Zanghi D., Pozdnyakova I., May R.P., Price D.L., Wood S.

Magnetic critical scattering in solid Co80 Pd20. Journal of Physics Condensed Matter 19, 415106-1-415106-5 (2007)

Forgan T., Lycett R.J., Bowell C., Charalambous D., Farago B., Laver M., Cubitt B., Dewhurst C. Investigation of flux line lattices by SANS with unpolarized and polarized neutrons. Physica B 397, 71-75 (2007)

Freeman P.G., Hayden S.M., Frost C.D., Prabhakaran D., Boothroyd A.T. Magnetic excitations of charge-ordered La2 Ni O4.11. Journal of Magnetism and Magnetic Materials 310, 760-762 (2007)

Frontera C., García-Muñoz J.L., Carrillo A.E., Aranda M.A.G., Margiolaki I., Caneiro A. Spin state of 3+ Co and magnetic transitions in R BaCo2 O5.50 (R = Pr,Gd): Dependence on rare-earth size. Physical Review B 74, 054406-1-054406-11 (2006)

Frontera C., García-Muñoz J.L., Carrillo A.E., Caneiro A. Spin state and magnetic interactions of 3+ Co in PrBaCo2O5.50. Journal of Magnetism and Magnetic Materials 316, e731-e733 (2007)

García-Muñoz J.L., Frontera C., Beran P., Bellido N., Lord J.S., Ritter C., Margiolaki I. Magnetic and electronic properties of Bi0.75 Ca0.25 MnO3. Journal of Physics Condensed Matter 19, 406212-1-406212-9 (2007)

Garlea V.O., Zheludev A., Masuda T., Manaka H., Regnault L.P., Ressouche E., Grenier B., Chung J.H., Qiu Y., Habicht K., Kiefer K., Boehm M. Excitations from a Bose-Einstein condensate of magnons in coupled spin ladders. Physical Review Letters 98, 167202-1-167202-4 (2007)

Goff J.P., Toader A.M., Roger M., Shannon N., Stewart J.R., Enderle M., Fåk B. Ring exchange in lanthanum cuprate. Journal of Magnetism and Magnetic Materials 310, 1663-1665 (2007)

Granovsky S.A., Gaidukova I.Y., Doerr M., Loewenhaupt M., Markosyan A.S., Ritter C. The magnetic structures and the magnetic phase diagram of the TbMn2 (Ge,Si)2 system. Physica B 391, 79-87 (2007)

Grössinger R., Küpferling M., Haas M., Müller H., Wiesinger G., Ritter C. Magnetic anisotropy and magnetostriction of LaFe12 O19. Journal of Magnetism and Magnetic Materials 310, 2587-2589 (2007)

Gutiérrez J., Barandiarán J.M., Bermejo F.J., Mondelli C., Romano P., Fouquet P., Monkenbusch

M. Evidence for two disparate spin dynamic regimes within Fe-substituted La 0.7 Pb 0.3 ( Mn1- x Fex )O3 (0 x 0.2) colossal magnetoresistive manganites: Neutron spin-echo measurements. Physical Review B 76, 184401-1-184401-10 (2007)

Herrero-Albillos J., Bartolomé F., García L.M., Campo J., Young A.T., Funk T., Cuello G.J. Ferrimagnetic correlations in paramagnetic ErCo2. Journal of Magnetism and Magnetic Materials 310, 1645-1647 (2007)

Herrero-Albillos J., Bartolomé F., García L.M., Young A.T., Funk T., Campo J., Cuello G.J. Observation of a different magnetic disorder in ErCo2. Physical Review B 76, 094409-1-094409-10 (2007)

Hickey P.J., Knee C.S., Henry P.F., Weller M.T. Spin-crossover structural transition in the layered perovskite Gd2 Sr Co2 O7. Physical Review B 75, 024113-1-024113-7 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Magnetism (5)

Hiess A., Blackburn E., Bernhoeft N., Lander G.H. Anisotropic magnetic field dependence of the magnetization dynamics in UPd2 Al3. Physical Review B 76, 132405-1-132405-4 (2007)

Hiess A., Stunault A., Colineau E., Rebizant J., Wastin F., Kernavanois N., McIntyre G.J., Fernández-Díaz M.T., Lelièvre-Berna E., Paixão J.A., Lander G.H. The microscopic magnetisation of the superconductor PuCoGa5. Journal of Magnetism and Magnetic Materials 310, 709-711 (2007)

Hutanu V., Rupp A., Klenke J., Heil W., Schmiedeskamp J. Magnetization of 3He spin filter cells. Journal of Physics D 40, 4405-4412 (2007)

Kaul S.N., Kumar S., Rodríguez Fernández J., Fernández Barquín L. Unconventional superconductivity in LaAg1- x Mnx : Relevance of spin-fluctuation-mediated pairing. Europhysics Letters 74, 138-144 (2006)

Kim J.S., Xie W., Kremer R.K., Babizhetskyy V., Jepsen O., Simon A., Ahn K.S., Raquet B., Rakoto H., Broto J.M., Ouladdiaf B. Strong electron-phonon coupling in the rare-earth carbide superconductor La2 C3. Physical Review B 76, 014516 -1- 014516 -11 (2007)

Kimber S.A.J., Attfield J.P. Disrupted antiferromagnetism in the brannerite MnV2 O6. Physical Review B 75, 064406 -1- 064406-4 (2007)

Kohlmann H., Werner F., Yvon K., Hilscher G., Reissner M., Cuello G.J. Neutron powder diffraction with natSm: Crystal structures and magnetism of a binary samarium deuteride and a ternary samarium magnesium deuteride. Chemistry - A European Journal 13, 4178-4186 (2007)

Kravtsov E., Brucas R., Hjörvarsson B., Hoser A., Liebig A., McIntyre G.J., Milyaev M.A., Nefedov A., Paolasini L., Radu F., Remhof A., Ustinov V.V., Yakhou F., Zabel H. Onset of spin-density-wave antiferromagnetism in Cr/V multilayers. Physical Review B 76, 024421-1- 024421-14 (2007)

Krenke T., Duman E., Acet M., Wassermann E.F., Moya X., Mañosa L., Planes A., Suard E., Ouladdiaf B. Magnetic superelasticity and inverse magnetocaloric effect in Ni-Mn-In. Physical Review B 75, 104414 -1-104414-6 (2007)

Krockenberger Y., Reehuis M., Cristiani G., Ritter C., Habermeier H.U., Alff L. Neutron scattering and magnetic behavior of Nax RhO2. Physica C 460 - 462, 468-470 (2007)

Kuchin A.G., Prokhnenko O., Arnold Z., Kamarád J., Ritter C., Isnard O., Ivasechko V., Drulis H., Teplykh A.E., Khrabrov V.I., Medvedeva I.V., Lapina T.P. Atypical magnetic phase diagrams of

Ce2 Fe17- x Mnx alloys and their hydrides. Bulletin of the Russian Academy of Sciences: Physics 71, 1615-1616 (2007)

Kuhs W.F., Hansen T.C. Time-resolved neutron diffraction studies with emphasis on water ices and gas hydrates. Reviews in Mineralogy & Geochemistry 63, 171-204 (2006)

Leavey C.J., Stewart J.R., Rainford B.D., Hillier A.D. Magnetic ground states and spin dynamics of

- Mn1- x Rux alloys. Journal of Physics Condensed Matter 19, 145288-1-145288-6 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Magnetism (6)

Lee S., Goff J.P., McIntyre G.J., Ward R.C., Wells M.R., Charlton T., Dalgliesh R., Mannix D., Kernavanois N. Magnetic ordering in Fe/Mn superlattices. Journal of Magnetism and Magnetic Materials 310, 2207-2209 (2007)

Lee S.J., Goff J.P., McIntyre G.J., Ward R.C.C., Langridge S., Charlton T., Dalgliesh R., Mannix D. Perpendicular antiferromagnetic ordering of Mn and exchange anisotropy in Fe/Mn multilayers. Physical Review Letters 99, 037204-1- 037204-4 (2007)

Lemée-Cailleau M.H., Ecolivet C., Ouladdiaf B., Moussa F., Jeftic J., Létard J.F. Intermediate ferroelastic phase of the photo-sensible spin-crossover system [Fe(ptz)6](BF4)2. Journal of Magnetism and Magnetic Materials 310, 1792-1793 (2007)

Lhotel E., Simonet V., Ressouche E., Canals B., Amabilino D.B., Sporer C., Luneau D., Veciana J., Paulsen C. Subtle competition between ferromagnetic and antiferromagnetic order in a Mn(II)-free radical ferrimagnetic chain. Physical Review B 75, 104429 -1-104429 -11 (2007)

Lindgård P.A., Chatterji T., Prokes K., Sikolenko V., Hoffmann J.U. Magnetic diffuse scattering from Nd above TN and deduced exchange interaction parameters. Journal of Physics Condensed Matter 19, 286201-1-286201-10 (2007)

Löhneysen H.V., Stockert O., Enderle M. Magnetic fluctuations at the field-tuned vs. concentration-tuned quantum phase transition in CeCu6 - x Au x. Journal of Magnetism and Magnetic Materials 310, 822-827 (2007)

Lorenzo J.E., Boullier C., Regnault L.P., Ammerahl U., Revcolevschi A. Dynamical spin chirality and spin anisotropy in Sr14 Cu24 O41: A neutron polarization analysis study. Physical Review B 75, 054418-1- 054418-14 (2007)

Magen C., Ritter C., Morellon L., Algarabel P.A., Ibarra M.R., Tsokol A.O., Gschneidner K.A.,

Pecharsky V.K. Magnetic-field-induced structural transformation in Er5 Si4. Physical Review B 74, 174413-1-174413-8 (2006)

Magnani N., Hiess A., Caciuffo R., Colineau E., Wastin F., Rebizant J., Lander G.H. Magnetic excitations in NpCoGa5: Inelastic neutron scattering experiments. Physical Review B 76, 100404-1-100404-4 (2007)

Malavasi L., Mozzati M.C., Tealdi C., Azzoni C.B., Flor G. Cation doping and oxygen content dependence of magnetic properties in single layered La0.5 Sr1.5 MnO4 manganite. Journal of Magnetism and Magnetic Materials 310, e193-e194 (2007)

Malavasi L., Ritter C., Mozzati M.C., Azzoni C.B., Flor G. Chemical pressure tuning of magnetic coupling in the La1.4 Sr1.6 Mn2 O7 bilayered manganite. Journal of Physical Chemistry C 111, 17173-17175 (2007)

Marcano N., Gómez Sal J.C., Espeso J.I., De Teresa J.M., Algarabel P.A., Paulsen C., Iglesias J.R. Mesoscopic magnetic states in metallic alloys with strong electronic correlations: A percolative scenario for CeNi1- x Cux. Physical Review Letters 98, 166406-1-166406-4 (2007)

Martín Rodríguez D., Plazaola F., Garitaonandia J.S., Cuello G.J. Structural study of the re-entrant spin-glass behaviour of Fe–Al alloys. Journal of Magnetism and Magnetic Materials 316, e488-e491 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Magnetism (7)

Martínez-Blanco D., Gorria P., Pérez M.J., Blanco J.A., González M.A. Low temperature neutron diffraction and magnetization of Fe25 Cu75 solid solutions. Journal of Non-Crystalline Solids 353, 859-861 (2007)

Matsuda M., Takeda M., Nakamura M., Kakurai K., Oosawa A., Lelièvre-Berna E., Chung J.H., Ueda H.,

Takagi H., Lee S.H. Spiral spin structure in the Heisenberg pyrochlore magnet CdCr2 O4. Physical Review B 75, 104415-1-104415-6 (2007)

Mazet T., Ihou-Mouko H., Marêché J.F., Malaman B. Magnetic properties and 119S n hyperfine interaction parameters of LiMn6 Sn6. European Physical Journal B 51, 173-180 (2006)

McCabe E.E., Greaves C. Fluorine insertion reactions into pre-formed metal oxides. Journal of Fluorine Chemistry 128, 448-458 (2007)

McLaughlin A.C., Attfield J.P. A variable field neutron study of the negative magnetoresistive ruthenocu- prate RuSr2Nd0.9Y0.2Ce0.9Cu2O10 - . Journal of Magnetism and Magnetic Materials 310, 1961-1962 (2007)

Melnychenko-Koblyuk N., Grytsiv A., Rogl P., Rotter M., Bauer E., Durand G., Kaldarar H., Lackner R., Michor H., Royanian E., Koza M., Giester G. Clathrate formation in the Ba-Pd-Ge system: Phase equilibria, crystal structure, and physical properties. Physical Review B 76, 144118 -1-144118 -11 (2007)

Michalik J.M., De Teresa J.M., Ritter C., Blasco J., Serrate D., Ibarra M.R., Kapusta C., Freudenberger

J., Kozlova N. High-field magnetization measurements in Sr2 CrReO6 double perovskite: Evidence for orbital contribution to the magnetization. Europhysics Letters 78, 17006 -1-17006-6 (2007)

Mikus H., Deiseroth H.J., Aleksandrov K., Ritter C., Kremer R.K. The magnetic structure of Mn2 GeSe4. European Journal of Inorganic Chemistry 2007, 1515-1518 (2007)

Mirebeau I., Apetrei A., Goncharenko I., Andreica D., Bonville P. Magnetic transition induced by pressure in Gd2 Mo2 O7 as studied by neutron diffraction and SR. Journal of Magnetism and Magnetic Materials 310, 919-921 (2007)

Moussa F., Hennion M., Kober-Lehouelleur P., Reznik D., Petit S., Moudden H., Ivanov A., Mukovskii Y.M., Privezentsev R., Albenque-Rullier F. Spin waves in the ferromagnetic metallic manganites La1- x (Ca1- y Sry ) x MnO3. Physical Review B 76, 064403-1-064403-9 (2007)

Mücksch M., Koza M.M., Mutka H., Ritter C., Cervellino A., Podlesnyak A., Sheptyakov D., Tsurkan V.,

Krimmel A., Horn S., Loidl A. Multi-step magnetic ordering in frustrated thiospinel MnSc2S4. Journal of Physics Condensed Matter 19, 145262-1-145232-6 (2007)

Muñoz A., Alonso J.A., Martínez-Lope M.J., Falcón H., Garcia Hernández M., Morán E. High- pressure synthesis and study of the crystal and magnetic structure of the distorted SeNiO3 and SeMnO3 perovskites. Dalton Transactions , 4936-4943 (2006)

Muñoz A., Alonso J.A., Martínez-Lope M.J., Martínez J.L. Magnetic properties and magnetic structure of HoFeMnO5. Journal of Magnetism and Magnetic Materials 310, 1575-1577 (2007)

Muñoz A., Alonso J.A., Martínez-Lope M.J., Morán E., Escamilla R. Synthesis and study of the crystallographic and magnetic structure of SeCoO3. Physical Review B 73, 104442-1-104442-8 (2006)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Magnetism (8)

Mutka H., Payen C., Bono D., Ehlers G., Fouquet P., Johnson M.R., Mendels P., Mevellec J.Y., Stewart J.R. Phonon-assisted relaxation in a frustrated antiferromagnet. Journal of Magnetism and Magnetic Materials 310, 1325-1327 (2007)

Mutka H., Payen C., Ehlers G., Stewart J.R., Bono D., Mendels P. Low-temperature relaxation in kagome bilayer antiferromagnets. Journal of Physics Condensed Matter 19, 145254-1-145254-6 (2007)

Nemkovski K.S., Mignot J.M., Alekseev P.A., Ivanov A.S., Nefeodova E.V., Rybina A.V., Regnault L.P.,

Iga F., Takabatake T. Polarized-neutron study of spin dynamics in the Kondo insulator YbB12. Physical Review Letters 99, 137204-1-137204-4 (2007)

Normile P.S., Wilkins S.B., Detlefs B., Mannix D., Blackburn E., Bouchenoire L., Bernhoeft N., Lander G.H.

Spectral line shapes of U M2- and As K- edge resonant X-ray scattering in the two antiferromagnetic phases of UAs. Physical Review B 75, 184437-1-184437-10 (2007)

Ochsenbein S.T., Waldmann O., Sieber A., Carver G., Bircher R., Güdel H.U., Davies R.S.G., Timco G.A., Winpenny R.E.P., Mutka H., Fernandez-Alonso F. Standing spin waves in an antiferromagnetic mole- cular Cr6 horseshoe. Europhysics Letters 79, 17003-p1-17003-p6 (2007)

Ogrin F.Y., Weekes S.M., Cubitt B., Wildes A., Drew A., Ross C.A., Jung W., Menon R., Toperverg B. Polarized neutron reflectivity investigation of periodic magnetic rings. IEEE Transactions on Magnetics 43, 2731-2733 (2007)

Pautrat A., Simon C., Goupil C., Mathieu P., Brûlet A., Dewhurst C.D., Rykov A.I. Persistence of an ordered flux line lattice above the second peak in Bi2Sr2CaCu2O8+. Physical Review B 75, 224512-1-224512-5 (2007)

Perry L.K., Ryan D.H., Venturini G., Malaman B. Magnetic ordering in the HfFe6 Ge6- type TbFe6Sn4Ge2 compound. Journal of Alloys and Compounds 436, 1-8 (2007)

Piqué C., Blanco J.A., Burriel R., Abad E., Artigas M., Fernández-Díaz M.T. Influence of 3d -4f interactions in the magnetic phases of R Fex Mn12- x (R=Gd, Tb, and Dy) compounds: Coexistence of ferromagnetism and antiferromagnetism at different crystallographic sites. Physical Review B 75, 224424-1-224424-9 (2007)

Plugaru N., Rubín J., Bartolomé J., Campo J., Cuello G.J., Tovar M., Prokhnenko O. Powder neutron diffraction of Nd3 Co13 - x Nix B2 compounds. Journal of Magnetism and Magnetic Materials 316, e438-e441 (2007)

Poole A., Wills A.S., Lelièvre-Berna E. Magnetic ordering in the XY pyrochlore antiferromagnet

Er2Ti2O7: A spherical neutron polarimetry study. Journal of Physics Condensed Matter 19, 452201-1-452201-6 (2007)

Prado F., Mogni L., Cuello G.J., Caneiro A. Neutron powder diffraction study at high temperature of the Ruddlesden–Popper phase Sr3Fe2O6 + . Solid State Ionics 178, 77-82 (2007)

Prchal J., Javorský P., Detlefs B., Daniš S., Isnard O. Magnetic structures in Dy Ni1- x Cux Al pseudoternaries. Journal of Magnetism and Magnetic Materials 310, e589-e591 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Magnetism (9)

Prchal J., Naka T., Míšek M., Isnard O., Javorský P. Magnetic disorder in RNi1- x Cux Al compounds. Journal of Magnetism and Magnetic Materials 316, e499-e502 (2007)

Qureshi N., Fuess H., Ehrenberg H., Hansen T.C., Ritter C., Prokes K., Podlesnyak A., Schwabe D.

Magnetic properties of the Kagomé mixed compounds (Cox Ni1- x )3 V2 O8. Physical Review B 74, 212407-1-212407-4 (2006)

Qureshi N., Fuess H., Ehrenberg H., Hansen T.C., Schwabe D. Magnetic phase transitions and structures of Co3V2O8. Solid State Communications 142, 169-172 (2007)

Rainford B.D., Stewart J.R., Leavey C.J., Hillier A.D. SR study of the onset of magnetic order in -Mn–Ru alloys. Journal of Magnetism and Magnetic Materials 310, 1314-1315 (2007)

Raymond S., Ressouche E., Knebel G., Aoki D., Flouquet J. Magnetic structure of CeRhIn5 under magnetic field. Journal of Physics Condensed Matter 19, 242204-1-24204-8 (2007)

Retuerto M., García Hernández M., Martínez-Lope M.J., Fernández-Díaz M.T., Attfield J.P., Alonso J.A.

Switching from ferro- to antiferromagnetism in A2CrSbO6 (A = Ca, Sr) double perovskites: A neutron diffraction study. Journal of Materials Chemistry 17, 3555-3561 (2007)

Ritter C., Balaev A., Vorotynov A., Petrakovskii G., Velikanov D.A., Temerov V., Gudim I.

Magnetic structure, magnetic interactions and metamagnetism in terbium iron borate TbFe3(BO3)4: A neutron diffraction and magnetization study. Journal of Physics Condensed Matter 19, 196227-1-196227-17 (2007)

Rønnow H.M., Jensen J., Parthasarathy R., Aeppli G., Rosenbaum T.F., McMorrow D.F., Kraemer C.

Magnetic excitations near the quantum phase transition in the Ising ferromagnet LiHoF4. Physical Review B 75, 054426-1-1054426-8 (2007)

Robert J., Canals B., Simonet V., Ballou R., Darie C., Ouladdiaf B., Johnson M. Hierarchical geometric frustration in La3Cu2VO9. Journal of Physics Condensed Matter 19, 145280-1-145280-6 (2007)

Rule K.C., McIntyre G.J., Kennedy S.J., Hicks T.J. Single-crystal and powder neutron diffraction experiments on FePS3: Search for the magnetic structure. Physical Review B 76, 134402-1-134402-7 (2007)

Sáez-Puche R., Climent-Pascual E., Ruiz-Bustos R., Alario-Franco M.A., Fernández-Díaz M.T.

Non-collinear magnetic structure of the Sr2ErRuO6 double perovskite. Progress in Solid State Chemistry 35, 211-219 (2007)

Schneidewind A., Mills A.M., Schnelle W., Stockert O., Ouladdiaf B., Ruck M. Competition between

3d and 4f magnetism in Ce2Fe2S5. Journal of Magnetism and Magnetic Materials 310, 1706-1708 (2007)

Schobinger-Papamantellos P., Rodríguez-Carvajal J., Buschow K.H.J. Double symmetry breaking and magnetic transitions in ErFe4Ge2. Journal of Magnetism and Magnetic Materials 310, 63-75 (2007)

Schobinger-Papamantellos P., Rodríguez-Carvajal J., Buschow K.H.J. The multiple q - vector incommen- surate magnetic structure of TbGe3. Journal of Physics Condensed Matter 19, 236201-1-236201-20 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Magnetism (10)

Sechovský V., Vejpravová J., Prokleška J., Prchal J., Svoboda P., Prokeš K., Hoffmann J.U., Komatsubara T.

Double phase transition and magnetic ordering in NdFe2Si2 single crystal. Journal of Magnetism and Magnetic Materials 310, 1755-1757 (2007)

Serrate D., De Teresa J.M., Algarabel P.A., Galibert J., Ritter C., Blasco J., Ibarra M.R. Colossal magne- toresistance in Cax Sr2- x FeReO6 double perovskites due to field-induced phase coexistence. Physical Review B 75, 165109-1-165109-7 (2007)

Serrate D., De Teresa J.M., Ibarra M.R. Double perovskites with ferromagnetism above room temperature. Journal of Physics Condensed Matter 19, 023201-1-023201-86 (2007)

Simpson G.S., Pinston J.A., Balabanski D., Genevey J., Georgiev G., Jolie J., Judson D.S., Orlandi R., Scherillo A., Tsekhanovich I., Urban W., Warr N. High-spin s isomer in 98Zr. Physical Review C 74, 064308-1-064308-6 (2006)

Skoulatos M., Goff J.P., Shannon N., Kaul E.E., Geibel C., Murani A.P., Enderle M., Wildes A.R. Spin correlations in the frustrated square lattice Pb2VO(PO4)2. Journal of Magnetism and Magnetic Materials 310, 1257-1259 (2007)

Stewart J.R., Wills A.S., Leavey C.J., Rainford B.D., Ritter C. The magnetic structure of -MnRu. Journal of Physics Condensed Matter 19, 145291-1-145291-6 (2007)

Streule S., Medarde M., Podlesnyak A., Pomjakushina E., Conder K., Kazakov S., Karpinski J., Mesot J.

Short-range charge ordering in Ho 0.1Sr0.9 CoO3–x (0.15 x 0.49). Physical Review B 73, 0244423-1-0244423-8 (2006)

Tabata Y., Kadowaki H., Matsuhira K., Hiroi Z., Aso N., Ressouche E., Fåk B. Kagomé ice state in the dipolar spin ice Dy2Ti2O7. Physical Review Letters 97, 257205-1-257205-4 (2006)

Takeda M., Nakamura M., Kakurai K., Mibu K., Lelièvre-Berna E. One-dimensional and spherical polarization analysis of artificially confined spin-density waves in Cr/Sn multilayers. Physica B 397, 56-58 (2007)

Waldmann O., Bircher R., Carver G., Sieber A., Güdel H.U., Mutka H. Exchange-coupling constants, spin density map, and Q dependence of the inelastic neutron scattering intensity in single-molecule magnets. Physical Review B 75, 174438-1-174438-11 (2007)

Waldmann O., Carver G., Dobe C., Sieber A., Güdel H.U., Mutka H. Direct identification of the minority and majority species in the single-molecule magnet Mn12 -acetate by inelastic neutron scattering. Journal of the American Chemical Society 129, 1526-1527 (2007)

Wawrzynska E., Coldea R., Wheeler E.M., Mazin I.I., Johannes M.D., Sörgel T., Jansen M., Ibberson R.M., Radaelli P.G. Orbital degeneracy removed by charge order in triangular antiferroma- gnet AgNiO2. Physical Review Letters 99, 157204-1-157204-4 (2007)

Wildes A.R., Rønnow H.M., Roessli B., Harris M.J., Godfrey K.W. Anisotropy and the critical behaviour of the quasi-2D antiferromagnet, MnPS3. Journal of Magnetism and Magnetic Materials 310, 1221-1223 (2007)

Williams A.J., Gillies A., Attfield J.P., Heymann G., Huppertz H., Martínez-Lope M.J., Alonso J.A.

Charge transfer and antiferromagnetic insulator phase in SrRu1– xCrxO3 perovskites: Solid solutions between two itinerant electron oxides. Physical Review B 73, 104409-1-104409-7 (2006)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Magnetism (11)

Wilson S.D., Li S., Zhao J., Mu G., Wen H.H., Lynn J.W., Freeman P.G., Regnault L.P., Habicht K., Dai P. Quantum spin correlations through the superconducting-to-normal phase transition in electron-doped superconducting Pr0.88 LaCe0.12 CuO4- . Proceedings of the National Academy of Sciences of the USA 104, 15259-15263 (2007)

Witte U., Stockert O., Schedler R., Regnault L.P., Loewenhaupt M. Crystalline electric field excitations in CeCu6 studied by single crystal measurements with polarized neutrons. Physica B 397, 20-22 (2007)

Zhao J., Dai P., Li S., Freeman P.G., Onose Y., Tokura Y. Neutron-spin resonance in the optimally electron-doped superconductor Nd1.85 Ce 0.15 CuO4- . Physical Review Letters 99, 017001-1-0170014 (2007)

Zheludev A., Garlea V.O., Masuda T., Manaka H., Regnault L.P., Ressouche E., Grenier B., Chung J.H., Qiu Y., Habicht K., Kiefer K., Boehm M. Dynamics of quantum spin liquid and spin solid phases in IPA-CuCl3 under an applied magnetic field studied with neutron scattering. Physical Review B 76, 054450-1-054450-10 (2007)

Zhou H.D., Wiebe C.R., Jo Y.J., Balicas L., Qiu Y., Copley J.R.D., Ehlers G., Fouquet P., Gardner J.S.

The origin of persistent spin dynamics and residual entropy in the stuffed spin ice Ho2.3Ti1.7 O7- . Journal of Physics Condensed Matter 19, 342201-1-342201-7 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Materials Science

Aguadero A., Alonso J.A., Fernández-Díaz M.T., Escudero M.J., Daza L. In situ high temperature neutron powder diffraction study of La2Ni0.6Cu0.4O4+␦ in air: Correlation with the electrical behaviour. Journal of Power Sources 169, 17-24 (2007)

Antonov V.E., Antonova T.E., Fedotov V.K., Gnesin B.A., Ivanov A.S., Kolesnikov A.I. Anharmonicity of optical hydrogen vibrations in RhH. Journal of Alloys and Compounds 446 - 447, 508-511 (2007)

Antonov V.E., Beskrovnyy A.I., Fedotov V.K., Ivanov A.S., Khasanov S.S., Kolesnikov A.I., Sakharov M.K., Sashin I.L., Tkacz M. Crystal structure and lattice dynamics of chromium hydrides. Journal of Alloys and Compounds 430, 22-28 (2007)

Arnold T., Chanaa S., Clarke S.M., Cook R.E., Larese J.Z. Structure of an n - butane monolayer adsorbed on magnesium oxide (100). Physical Review B 74, 085421-1-085421-5 (2006)

Bartolomé J.F., De Aza A.H., Martín A., Pastor J.Y., Llorca J., Torrecillas R., Bruno G. Alumina/ zirconia micro/nanocomposites: A new material for biomedical applications with superior sliding wear resistance. Journal of the American Ceramic Society 90, 3177-3184 (2007)

Bellucci S., Balasubramanian C., Cinque G., Marcelli A., Cestelli Guidi M., Piccinini M., Popov A., Soldatov A., Onorato P. Characterization of aluminum nitride nanostructures by XANES and FTIR spec- troscopies with synchrotron radiation. In «NSTI-Nanotech 2006» (2006) pp. 233 - 238

Bellucci S., Balasubramanian C., Ivanov A., Popov A., Schober H. Neutron characterization of aluminium nitride nanotubes. Journal of Neutron Research 14, 287-291 (2006)

Bellucci S., Popov A.I., Balasubramanian C., Cinque G., Marcelli A., Karbovnyk I., Savchyn V., Krutyak N. Luminescence, vibrational and XANES studies of A1N nanomaterials. Radiation Measurements 42, 708-711 (2007)

Bentley P.M., Kilcoyne S.H., Bubb N.L., Ritter C., Dewhurst C.D., Wood D.J. Kinetic neutron diffraction and SANS studies of phase formation in bioactive machinable glass ceramics. Biomedical Materials 2, 151-157 (2007)

Bohnen K.P., Heid R., de la Peña Seaman O., Renker B., Adelmann P., Schober H. Lattice dynamics of RuO2: Theory and experiment. Physical Review B 75, 092301-1-092301-4 (2007)

Bolesta I., Velgosh S., Datsiuk Y., Karbovnyk I., Lesivtsiv V., Popov A.I., Bellucci S., Cestelli Guidi

M., Piccinini M. Optical, infrared and electron-microscopy studies of metallic clusters (Cdi )n in layered CdI2 crystals. Radiation Measurements 42, 851-854 (2007)

Bozin E.S., Qiu X., Worhatch R.J., Paglia G., Schmid M., Radaelli P.G., Mitchell J.F., Chatterji T.,

Proffen T., Billinge S.J.L. Utilizing total scattering to study the Jahn-Teller transition in La1- xCax MnO3. Zeitschrift für Kristallographie Supplement 26, 429-434 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Materials Science (2)

Božin E.S., Schmidt M., Deconinck H., Paglia G., Mitchell J.F., Chatterji T., Radaelli P.G., Proffen T., Billinge S.J.L. Understanding the insulating phase in colossal magnetoresistance manganites:

Shortening of the Jahn-Teller long-bond across the phase diagram of La1- xCax MnO3. Physical Review Letters 98, 137203-1-137203-4 (2007)

Casas-Cabanas M., Rodríguez-Carvajal J., Oro-Sole J., Palacín M.R. A survey of diverse approxima- tions for microstructural characterization using powder diffraction data: ␤-Ni(OH)2, a case study. Materials Research Society Symposium Proceedings 972, 227-238 (2007)

Chorro M., Cambedouzou J., Iwasiewicz-Wabnig A., Noé L., Rols S., Monthioux M., Sundqvist B.,

Launois P. Discriminated structural behaviour of C60 and C70 peapods under extreme conditions. Europhysics Letters 79, 56003-p1-p56003-p5 (2007)

Coppola R., Lindau R., Magnani M., May R.P., Möslang A., Valli M. Radiation damage studies in martensitic steels for nuclear applications using polarised small-angle neutron scattering. In «New Developments in Condensed Matter Physics» Chang J.V. Ed. (Nova Science Publishers, 2006) pp. 41-51

Coppola R., Lindau R., Magnani M., May R.P., Möslang A., Valli M. Microstructural investigation, using small-angle neutron scattering (SANS), of Optifer steel after low dose neutron irradiation and subsequent high temperature tempering. Journal of Nuclear Materials 367-370, 377-381 (2007)

Coppola R., Lindau R., May R.P., Möslang A., Valli M. Microstructural investigation of low-dose neutron irradiation effects in martensitic steels for nuclear application by means of small-angle neutron scattering. Journal of Applied Crystallography 40, s142-s146 (2007)

Davydov V.A., Rakhmanina A.V., Rols S., Agafonov V., Pulikkathara M.X., Vander Wal R.L., Khabashesku V.N. Size-dependent phase transition of diamond to graphite at high pressures. Journal of Physical Chemistry C 111, 12918-12925 (2007) de Rango P., Chaise A., Charbonnier J., Fruchart D., Jehan M., Marty P., Miraglia S., Rivoirard S., Skryabina N. Nanostructured magnesium hydride for pilot tank development. Journal of Alloys and Compounds 446 - 447, 52-57 (2007)

Ganguly S., Fitzpatrick M.E., Edwards L. Use of neutron and synchrotron X-ray diffraction for evaluation of residual stresses in a 2024-T351 aluminum alloy variable-polarity plasma-arc weld. Metallurgical and Materials Transactions A 37, 411-420 (2006)

Garces G., Bruno G., Wanner A. Load transfer in short fibre reinforced metal matrix composites. Acta Materialia 55, 5389-5400 (2007)

Georgiev P.A., Albinati A., Mojet B.L., Ollivier J., Eckert J. Observation of exceptionally strong 2 binding of molecular hydrogen in a porous material: Formation of an ␩ -H2 complex in a Cu-exchanged ZSM-5 zeolite . Journal of the American Chemical Society 129, 8086-8087 (2007)

Golosovsky I., Dvornikov V., Hansen T., Fokin A., Koroleva E., Korotkov L., Naberezhnov A., Tovar M. Structure and conductivity of nanostructured sodium nitrite. Solid State Phenomena 115, 221-228 (2006)

Hill R., Calver A., Stamboulis A., Bubb N. Real-time nucleation and crystallization studies of a fluorapatite glass–ceramics using small-angle neutron scattering and neutron diffraction. Journal of the American Ceramic Society 90, 763-768 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Materials Science (3)

Janoschek M., Klimko S., Gähler R., Roessli B., Böni P. Spherical neutron polarimetry with MuPAD. Physica B 397, 125-130 (2007)

Lambri O.A., Cuello G.J., Riehemann W., Lucioni J. On the precipitation processes in commercial QE22 magnesium alloy. International Journal of Materials Research 98, 501-505 (2007)

Larese J.Z., Frazier L., Adams M.A., Arnold T., Hinde R.J., Ramirez-Cuesta A.J. Direct observation of molecular hydrogen binding to magnesium oxide (100) surfaces. Physica B 385 - 386, 144-146 (2006)

Lemée-Cailleau M.H., Collet E., Buron-Le Cointe M., Grach N., Ouladdiaf B., Moussa F., Hasegawa T., Takahashi Y., Roisnel T., Cailleau H. Down to the duantum limit at the neutral-to-Ionic phase transition of (BEDT-TTF)-(ClMe-TCNQ): Symmetry analysis and phase diagram. Journal of Physical Chemistry B 111, 6167-6172 (2007)

Liu E., Dore J.C., Webber J.B.W., Khushalani D., Jähnert S., Findenegg G.H., Hansen T. Neutron diffraction and NMR relaxation studies of structural variation and phase transformations for water/ice in SBA-15 silica: I. The over-filled case. Journal of Physics Condensed Matter 18, 10009-10028 (2006)

Mazumder S., Loidl R., Rauch H. Dynamical scaling of the structure factor for mesoscopic structures with non-Euclidean fractal morphology. Physical Review B 76, 064205-1-064205-8 (2007)

Miraglia S., Fruchart D., Skryabina N., Shelyapina M., Ouladdiaf B., Hlil E.K., de Rango P.,

Charbonnier J. Hydrogen-induced structural transformation in TiV0.8Cr1.2 studied by in situ neutron diffraction. Journal of Alloys and Compounds 442, 49-54 (2007)

Monni M., Affronte M., Bernini C., Di Castro D., Ferdeghini C., Lavagnini M., Manfrinetti P., Orecchini A., Palenzona A., Petrillo C., Postorino P., Sacchetti A., Sacchetti F., Putti M. Role of charge doping and lattice distortions in codoped Mg1- x (AlLi)x B2 compounds. Physica C 460 - 462, 598-599 (2007)

Monni M., Ferdeghini C., Putti M., Manfrinetti P., Palenzona A., Affronte M., Postorino P., Lavagnini M., Sacchetti A., Di Castro D., Sacchetti F., Petrillo C., Orecchini A. Role of charge doping and lattice distortions in codoped Mg1–x (AlLi)x B2 compounds. Physical Review B 73, 214508-1-214508-11 (2006)

Morozov S.I., Ivanov A.S. Low-energy thermal excitations in the V-O system. JETP Letters 84, 509-512 (2006)

Noudem J.G., Meslin S., Horvath D., Harnois C., Chateigner D., Eve S., Gomina M., Chaud X., Murakami M. Fabrication of textured YBCO bulks with artificial holes. Physica C 463 - 465, 301-307 (2007)

Noudem J.G., Meslin S., Horvath D., Harnois C., Chateigner D., Ouladdiaf B., Eve S., Gomina M., Chaud X., Murakami M. Infiltration and top seed growth-textured YBCO bulks with multiple holes. Journal of the American Ceramic Society 90, 2784-2790 (2007)

Parker J.E., Clarke S.M. Solid monolayers of fluorocarbons adsorbed on graphite from liquids. Colloids and Surfaces A 298, 145-147 (2007)

Parker J.E., Clarke S.M., Perdigón A.C. Preferential adsorption of solid monolayers of hydrocarbons over fluorocarbons at the solid/liquid interface. Surface Science 601, 4149-4153 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Materials Science (4)

Perdigón A.C., Clarke S.M., Aston M. Neutron diffraction study of the orientational order in filter cakes made of kaolinite under laminar and turbulent cross-flow. Journal of Membrane Science 298, 80-91 (2007)

Peverini L., Ziegler E., Bigault T., Kozhevnikov I. Dynamic scaling of roughness at the early stage of tungsten film growth. Physical Review B 76, 045411-1-045411-5 (2007)

Picot C., Audouin F., Mathis C. Solutions of stars based on C60. Structural behavior as revealed by small angle neutron scattering. Macromolecules 40, 1643-1656 (2007)

Richard M.L., Feuchtwanger J., Allen S.M., O’Handley R.C., Lázpita P., Barandiarán J.M., Gutiérrez J., Ouladdiaf B., Mondelli C., Lograsso T., Schlagel D. Chemical order in off-stoichiometric Ni-Mn-Ga ferromagnetic shape-memory alloys studied with neutron diffraction. Philosophical Magazine 87, 3437-3447 (2007)

Riley D.P., Kisi E.H. The design of crystalline precursors for the synthesis of M n -1 AX n phases and their application to Ti3 AlC2. Journal of the American Ceramic Society 90, 2231-2235 (2007)

Sánchez-Alarcos V., Recarte V., Pérez-Landazábal J.I., Cuello G.J. Correlation between atomic order and the characteristics of the structural and magnetic transformations in Ni–Mn–Ga shape memory alloys. Acta Materialia 55, 3883-3889 (2007)

Shiryaev A.A. Small-angle neutron scattering from extended defects in diamonds. Journal of Applied Crystallography 40, s116-s120 (2007)

Strässle T., Klotz S., Hamel G., Koza M.M., Schober H. Experimental evidence for a crossover between two distinct mechanisms of amorphization in ice Ih under pressure. Physical Review Letters 99, 175501-1-175501-4 (2007)

Trinker M., Jericha E., Bouwman W.G., Loidl R., Rauch H. Analysis of artificial silicon microstructures by ultra-small-angle and spin-echo small-angle neutron scattering. Nuclear Instruments and Methods in Physics Research A 579, 1081-1089 (2007)

Triolo R., Lo Celso F., Gorgoni C., Pallante P., Schwahn D., Baron M. Mesoscopic structure of marble determined by combined USANS and SANS. Journal of Neutron Research 14, 59-67 (2006)

Tronel F., Guerlou-Demourgues L., Ménétrier M., Croguennec L., Goubault L., Bernard P., Delmas C. New spinel cobalt oxides, potential conductive additives for the positive electrode of Ni-MH batteries. Chemistry of Materials 18, 5840-5851 (2006)

Wilmer D., Seydel T., Kreuer K.D. Proton diffusion in hydrated acceptor-doped barium zirconate. Materials Research Society Symposium Proceedings 972, 15-20 (2007)

Zhukovskii Y.F., Pugno N., Popov A.I., Balasubramanian C., Bellucci S. Influence of F centres on structural and electronic properties of AlN single-walled nanotubes. Journal of Physics Condensed Matter 19, 395021-1-395021-18 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Modelling and Theory

Benderskii V.A., Falkovsky L.A., Kats E.I. Loschmidt echo and the stochastic quantum dynamics of nanoparticles. JETP Letters 86, 221-224 (2007)

Bouzerar G. Magnetic spin excitations in diluted ferromagnetic systems: The case of Ga1 - x Mnx As. Europhysics Letters 79, 57007-p1-57007-p5 (2007)

Bouzerar G., Bouzerar R., Ziman T. Non-perturbative V-Jpd model and ferromagnetism in dilute magnets. Europhysics Letters 78, 67003-p1-67003-p5 (2007)

Bouzerar G., Cépas O. Effect of correlated disorder on the magnetism of double exchange systems. Physical Review B 76, 020401-1-020401-4 (2007)

Cheng Y.F., Cépas O., Leung P.W., Ziman T. Magnon dispersion and anisotropies in SrCu2(BO3)2. Physical Review B 75, 144422-1-144422-10 (2007)

Clusel M., Fortin J.Y., Holdsworth P.C.W. Origin of the approximate universality of distributions in equilibrium correlated systems. Europhysics Letters 76, 1008-1014 (2006)

Cristiglio V., Hennet L., Cuello G.J., Johnson M.R., Fernández-Martínez A., Fischer H.E., Pozdnyakova I., Zanghi D., Brassamin S., Brun J.F., Price D.L. Ab-initio molecular dynamics simulations of the structure of liquid aluminates. Journal of Non-Crystalline Solids 353, 1789-1792 (2007)

Dolganov P.V., Nguyen H.T., Kats E.I., Dolganov V.K., Cluzeau P. Rearrangement of topological defects and anchoring on the inclusion boundary in ferroelectric smectic membranes. Physical Review E 75, 031706-1-031706-8 (2007)

Golo V., Kats E., Volkov Y. Symmetries of electrostatic interaction between DNA molecules. JETP Letters 86, 278-283 (2007)

Ito T.M. Plans for a neutron EDM experiment at SNS. Journal of Physics : Conference Series 69, 012037-1-012037-8 (2007)

Kalinin I.V., Lauter H., Puchkov A.V. Neutron-scattering investigation of the excitation spectrum of liquid helium. Journal of Experimental and Theoretical Physics 105, 138-141 (2007)

Kudrnovský J., Drchal V., Bouzerar G., Bouzerar R. Ordering effects in diluted magnetic semiconductors. Phase Transitions 80, 333-350 (2007)

Merzel F., Fontaine-Vive F., Johnson M.R. NMscatt: a program for calculating inelastic scattering from large biomolecular systems using classical force-field simulations. Computer Physics Communications 177, 530-538 (2007)

Morris J.R., Dahlborg U., Calvo-Dahlborg M. Recent developments and outstanding challenges in theory and modeling of liquid metals. Journal of Non-Crystalline Solids 353, 3444-3453 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Modelling and Theory (2)

Olmos M., Gaillard R., Van Overberghe A., Beaucour J., Wen S., Chung S. Investigation of thermal neutron induced soft error rates in commercial Srams with 0.35 ␮m to 90 nm technologies. In «Reliability Physics Symposium Proceedings, 2006. 44th Annual., IEEE International» (IEEE, 2007) pp. 212-216

Plant D., Jobic H., Llewellyn P., Maurin G. Diffusion of CO2 in NaY and NaX Faujasite systems: Quasi-elastic neutron scattering experiments and molecular dynamics simulations. European Physical Journal Special Topics 141, 127-132 (2007)

Schmalzl K. Volume and pressure dependence of ground-state and lattice-dynamical properties of BaF2 from density-functional methods. Physical Review B 75, 014306-1-014306-11 (2007)

Suck J.B. Atomic dynamics in different regions of the potential energy surface. Journal of Non-Crystalline Solids 353, 3177-3181 (2007)

Toperverg B.P., Kampmann R., Lauter-Pasyuk V.V., Lauter H.J., Tietze U., Solina D., Schreyer A. Larmor encoding and Fourier reconstruction for wavelength dispersive reflectometry. Physica B 397, 141-143 (2007)

Whitney R.S. Suppression of weak localization and enhancement of noise by tunneling in semiclassical chaotic transport. Physical Review B 75, 235404-1-235404-19 (2007)

Whitney R.S. Shot-noise of quantum chaotic systems in the classical limit. Proceedings SPIE 6600, 66000R-1-66000R-9 (2007)

Yoshinaga N., Bicout D.J., Kats E.I., Halperin A. Dynamic core-shell structures in two-state models of neutral water-soluble polymers. Macromolecules 40, 2201-2209 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Nuclear and Particle Physics

Abele H. The Neutron. Its properties and basic interactions. Progress in Particle and Nuclear Physics 60, 1-81 (2007)

Adhikari R., Cheng Y., Meyerovich A.E., Nesvizhevsky V.V. Quantum size effect and biased diffusion of gravitationally bound neutrons in a rough waveguide. Physical Review A 75, 063613-1-063613-12 (2007)

Baessler S., Nesvizhevsky V.V., Protasov K.V., Voronin A.Y. Constraint on the coupling of axionlike particles to matter via an ultracold neutron gravitational experiment. Physical Review D 75, 075006-1-075006-4 (2007)

Baker C.A., Doyle D.D., Geltenbort P., Green K., van der Grinten M.G.D., Harris P.G., Iaydjiev P., Ivanov S.N., May D.J.R., Pendlebury J.M., Richardson J.D., Shiers D., Smith K.F. Reply on comment on «Improved experimental limit on the electric dipole moment of the neutron». Physical Review Letters 98, 149102-1 (2007)

Ban G., Bodek K., Daum M., Henneck R., Heule S., Kasprzak M., Khomytov N., Kirch K., Knecht A., Kistryn S., Knowles P., Kuzniak M., Lefort T., Naviliat-Cuncic O., Pichlmaier A., Plonka C., Quémener G., Rebetez M., Rebreyend D., Rogel G., Sabirov B.M., Tur M., Weis A., Zejma J. Towards a new measurement of the neutron electric dipole moment. Hyperfine Interactions 172, 41-43 (2006)

Birgersson E., Oberstedt S., Oberstedt A., Hambsch F.J., Rochman D., Tsekhanovich I., Raman S. Light 251 fission-fragment mass distribution from the reaction Cf(n t h , f ). Nuclear Physics A 791, 1-23 (2007)

Bonneau L., Quentin P., Mikhailov I.N. Scission configurations and their implication in fission-fragment angular momenta. Physical Review C 75, 064313-1-064313-29 (2007)

Cribier M. Neutrinos and Non-proliferation in Europe. Earth, Moon, and Planets 99, 331-341 (2006)

De Smet L., Wagemans C., Goeminne G., Heyse J., Van Gils J. Experimental determination of the 36Cl (n,p)36 S and 36Cl (n,␣)33 P reaction cross sections and the consequences on the origin of 36S. Physical Review C 75, 034617-1-034617-8 (2007)

Frank A.I., Geltenbort P., Jentschel M., Kulin G.V., Kustov D.V., Nosov V.G., Strepetov A.N. New gravitational experiment with ultracold neutrons. JETP Letters 86, 225-229 (2007)

Frank A.I., Geltenbort P., Kulin G.V., Kustov D.V., Nosov V.G., Strepetov A.N. Effect of accelerating matter in neutron optics. JETP Letters 84, 363-367 (2006)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Nuclear and Particle Physics (2)

Frei A., Sobolev Y., Altarev I., Eberhardt K., Gschrey A., Gutsmiedl E., Hackl R., Hampel G., Hartmann F.J., Heil W., Kratz J.V., Lauer T., Lizon Aguilar A., Müller A.R., Paul S., Pokotilovski Y., Schmid W., Tassini L., Tortorella D., Trautmann N., Trinks U., Wiehl N. First production of ultracold neutrons with a solid deuterium source at the pulsed reactor TRIGA Mainz. European Physical Journal A 34, 119-127 (2007)

Goennenwein F., Mutterer M., Gagarski A., Guseva I., Petrov G., Sokolov V., Zavarukhina T., Gusev Y., von Kalben J., Nesvizhevsky V., Soldner T. Rotation of the compound nucleus 236U* in the fission reaction 235U(n,f ) induced by cold polarised neutrons. Physics Letters B 652, 13-20 (2007)

Korgull A., Mach H., Brown B.A., Covello A., Gargano A., Fogelberg B., Kurcewicz W., Werner-Malento E., Orlandi R., Sawicka M. On the unusual properties of the 282 keV state in 135Sb. European Physical Journal A 32, 25-29 (2007)

Kotomin E.A., Popov A.I. The kinetics of radiation-induced point defect aggregation and metallic colloid formation in ionic solids. In «Radiation Effects in Solids» Sickafus K.E. et al. Eds. (Kluwer Academic Publishers, 2007) pp. 153-192

Kröll T., Behrens T., Krücken R., Faestermann T., Gernhäuser R., Mahgoub M., Maierbeck P., Münch M., Ames F., Habs D., Kester O., Lutter R., Morgan T., Pasini M., Rudolph K., Thirolf P., Bildstein V., Niedermaier O., Scheit H., Schwalm D., Martin D., Scherillo A., Warr N., Weisshaar D., Iwanicki J., Butler P., Cederkäll J., Delahaye P., Fraile L.M., Georgiev G., Köster U., Sieber T., Wenander F., Franchoo S., Hurst A., Huyse M., Ivanov O., Mayet P., Stefanescu I., van de Walle J., Van Duppen P., Pantea M., Davinson T. Coulomb excitation of neutron-rich Cd isotopes at REX-ISOLDE. AIP Conference Proceedings 831, 119-123 (2006)

Mach H., Fraile L.M., Arndt O., Blazhev A., Boelaert N., Borge M.J.G., Boutami R., Bradley H., Braun N., Brown B.A., Butler P.A., Covello A., Dlouhy Z., Fransen C., Fynbo H.O.U., Gargano A., Hinke C., Hoff P., Joinet A., Jokinen A., Jolie J., Köster U., Korgul A., Kratz K.L., Kröll T., Kurcewicz W., Nyberg J., Reillo E.M., Ruchowska E., Schwerdtfeger W., Simpson G.S., Stanoiu M., Tengblad O., Thirolf P.G., Ugryumov V., Walters W.B. The single-particle and collective features in the nuclei just above 132Sn. Acta Physica Polonica B 38, 1213-1215 (2007)

Mezhov-Deglin L.P., Efimov V.B., Levchenko A.A., Kolmakov G.V., Lokhov A.V., Nesvizhevsky V.V. Search for new tool for production of ultracold neutrons. AIP Conference Proceedings 850, 380-381 (2006)

Mezhov-Deglin L.P., Efimov V.B., Lokhov A.V., Lychagin E.V., Muzychko A.Y., Nesvizhevsky V.V., Strelkov A.V. Scattering of cold neutrons on gel samples formed by impurity clusters in superfluid He-II. Journal of Low Temperature Physics 148, 833-837 (2007)

Nesvizhevsky V.V., Pignol G., Protasov K.V. Thermalization of neutrons by ultracold nanoparticles. AIP Conference Proceedings 850, 1679-1682 (2006)

Nesvizhevsky V.V., Pignol G., Protasov K.V., Quémener G., Forest D., Ganau P., Mackowski J.M., Michel C., Montorio J.L., Morgado N., Pinard L., Remillieux A. Comparison of specularly reflecting mirrors for GRANIT. Nuclear Instruments and Methods in Physics Research A 578, 435-438 (2007)

Nir-El Y., Haquin G., Yungreiss Z., Hass M., Goldring G., Chamoli S.K., Nara Singh B.S., Lakshmi S., Köster U., Champault N., Dorsival A., Georgiev G., Fedoseyev V.N., Marsh B.A., Schumann D., Heidenreich G., Teichmann S. Precision measurement of the decay rate of 7Be in host materials. Physical Review C 75, 012801-1-012801-4 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Nuclear and Particle Physics (3

Pignol G., Protasov K., Nesvizhevsky V. A note on spontaneous emission of gravitons by a quantum bouncer. Classical and Quantum Gravity 24, 2439-2441 (2007)

Pinston J.A., Urban W., Droste C., Rzaca-Urban T., Genevey J., Simpson G., Durell J.L., Smith A.G., Varley B.J., Ahmad I. Triaxiality in 105Mo and 107Mo from the low to intermediate spin region. Physical Review C 74, 064304-1-064304-10 (2006)

Rzaca-Urban T., Pagowaska K., Urban W., Zlomaniec A., Genevey J., Pinston J.A., Simpson G.S., Saha Sarkar M., Sarkar S., Faust H., Scherillo A., Tsekhanovich I., Orlandi R., Durell J.L., Smith A.G., Ahmand I. First observation of excited states in the 138I nucleus. Physical Review C 75, 054319-1-054319-8 (2007)

Schmidt-Wellenburg P., Barnard J., Geltenbort P., Nesvizhevsky V.V., Plonka C., Soldner T., Zimmer O. Efficient extraction of a collimated ultra-cold neutron beam using diffusive channels. Nuclear Instruments and Methods in Physics Research A 577, 623-625 (2007)

Schumann M., Soldner T., Deissenroth M., Glück F., Krempel J., Kreuz M., Märkisch B., Mund D., Petoukhov A., Abele H. Measurement of the neutrino asymmetry parameter B in neutron decay. Physical Review Letters 99, 191803-1-191803-4 (2007)

Seliverstov M., Andreyev A., Barré N., De Witte H., Fedorov D., Fedoseyev V., Franchoo S., Genevey J., Huber G., Huyse M., Köster U., Kunz P., Lesher S., Marsh B., Roussière B., Sauvage J., Van Duppen P., Volkov Y. Study of the neutron deficient 182–190 Pb isotopes by simultaneous atomic- and nuclear- spectroscopy. Hyperfine Interactions 171, 225-231 (2006)

Simpson G., Genevey J., Pinston J.A., Köster U., Orlandi R., Scherillo A., Tsekhanovich I.A. Excitation energy and deformation of the 1/2+[431] intruder band in 107 Tc. Physical Review C 75, 027301-1-027301-4 (2007)

Simpson G.S., Angelique J.C., Genevey J., Pinston J.A., Covello A., Gargano A., Köster U., Orlandi R., Scherillo A. New information on excited states below the ␮s isomer in 136Sb. Physical Review C 76, 041303-1-041303-5 (2007)

Stan-Sion C., Letourneau A., Reithmeier H., Lazarev V., Enachescu M., Nolte E. AMS measurement of the neutron capture cross-section 209Bi(n,␥) 210 mBi. Nuclear Instruments and Methods in Physics Research B 259, 739-744 (2007)

Stone J.R., Goldring G., Stone N.J., Severijns N., Hass M., Zakoucky D., Giles T., Köster U., Kraev I.S., Lakshmi S., Lindroos M., Wauters F. Confirmation of parity violation in the ␥ decay of 180 Hf m. Physical Review C 76, 025502-1-025502-13 (2007)

Val’Skii G.V., Vorob’ev A.S., Gagarskii A.M., Guseva I.S., Gönnenwein F., Zavarukhina T.A., Kopach Y.N., Krinitsyn D.O., Mutterer M., Petrov G.A., Petrova V.I., Sokolov V.E., Shcherbakov O.A. Experimental studies of nuclear fission dynamics near the scission point. Bulletin of the Russian Academy of Sciences. Physics (Izvestiia Akademii Nauk Seriia Fizicheskaia) 71, 354-362 (2007)

Van de Walle J., Aksouh F., Ames F., Behrens T., Bildstein V., Blazhev A., Cederkäll J., Clément E., Cocolios T.E., Davinson T., Delahaye P., Eberth J., Ekström A., Fedorov D.V., Fedosseev V.N., Fraile L.M., Franchoo S., Gernhäuser R., Georgiev G., Habs D., Heyde K., Huber G., Huyse M., Ibrahim F., Ivanov O., Iwanicki J., Jolie J., Kester O., Köster U., Kröll T., Krücken R., Lauer M., Lisetskiy A.F., Lutter R., Marsh B.A., Mayet P., Niedermaier O., Nilsson T., Pantea M., Perru O., Raabe R., Reiter P., Sawicka M., Scheit H., Schrieder G., Schwalm D., Seliverstov M.D., Sieber T., Sletten G., Smirnova N., Stanoiu M., Stefanescu I., Thomas J.C., Valiente-Dobón J.J., Van Duppen P., Verney D., Voulot D., Warr N., Weisshaar D., Wenander F., Wolf B.H., Zielinska M. Coulomb excitation of neutron-rich Zn isotopes: + 80 First observation of the 21 state in Zn. Physical Review Letters 99, 142501-1-142501-4 (2007) Annual Report 2007 Publications NEUTRONS FOR SCIENCE Nuclear and Particle Physics (4)

Van der Grinten M.G.D., Baker C.A., Green K., Iaydjiev P.S., Ivanov S.N., Doyle D.D., Harris P.G., May D.J.R., Pendlebury J.M., Richardson D.J., Shiers D.B., Smith K.F., Geltenbort P. Search for the electric dipole moment of the neutron. AIP Conference Proceedings 842, 802-804 (2006)

Vermeulen N., Chamoli S.K., Daugas J.M., Hass M., Balabanski D.L., Delaroche J.P., de Oliveira-Santos F., Georgiev G., Girod M., Goldring G., Goutte H., Grévy S., Matea I., Morel P., Nara Singh B.S., Penionzkevivh Y.E., Perrot L., Perru O., Péru S., Roig O., Sarazin F., Simpson G.S., Sobolev Y., Stefan I., Stodel C., Yordanov D.T., Neyens G. First isomeric quadrupole moment measured in fragmentation reactions: The case of 61Fem (9/2+). Physical Review C 75, 051302-1-051302-4 (2007)

Von Egidy T., Wirth H.F., Tomandl I., Honzátko J. Complete (n,␥) level scheme of 124 Te. Physical Review C 74, 034319-1-034319-23 (2006)

Westphal A., Abele H., Baessler S., Nesvizhevsky V.V., Protasov K.V., Voronin A.Y. A quantum mechanical description of the experiment on the observation of gravitationally bound states. European Physical Journal C 51, 367-375 (2007)

White E.R., Mach H., Fraile L.M., Köster U., Arndt O., Blazhev A., Boelaert N., Borge M.J.G., Boutami R., Bradley H., Braun N., Dlouhy Z., Fransen C., Fynbo H.O.U., Hinke C., Hoff P., Joinet A., Jokinen A., Jolie J., Korgul A., Kratz K.L., Kröll T., Kurcewicz W., Nyberg J., Reillo E.M., Ruchowska E., Schwerdtfeger W., Simpson G.S., Stanoiu M., Tengblad O., Thirolf P.G., Ugryumov V., Walters W.B. Lifetime measurement of the 167.1 keV state in 41Ar. Physical Review C 76, 057303-1-057303-4 (2007)

Zimmer O., Baumann K., Fertl M., Franke B., Mironov S., Plonka C., Rich D., Schmidt-Wellenburg P., Wirth H.F., van den Brandt B. Superfluid-helium converter for accumulation and extraction of ultracold neutrons. Physical Review Letters 99, 104801-1-104801-4 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Other

Bellucci S., Bolesta I., Cestelli Guidi M., Karbovnyk I., Lesivciv V., Micciulla F., Pastore R., Popov A.I.,

Velgosh S. Cadmium clusters in CdI2 layered crystals: The influence on the optical properties. Journal of Physics Condensed Matter 19, 395015-1-395015-9 (2007)

Bowron D.T., Finney J.L. Association and dissociation of an aqueous amphiphile at elevated temperatures. Journal of Physical Chemistry B 111, 9838-9852 (2007)

D’Avino G., Girlando A., Painelli A., Lemée-Cailleau M.H., Soos Z.G. Anomalous dispersion of optical phonons at the neutral-ionic transition: Evidence from diffuse X-ray scattering. Physical Review Letters 99, 156407-1-156407-4 (2007)

Gonzalez-Silveira M., Rodriguez-Viejo J., Clavaguera-Mora M.T., Bigault T., Lábár J.L. Time resolved X-ray reflectivity study of interfacial reactions in Cu/Mg thin films during heat treatment. Physical Review B 75, 075419-1-075419-6 (2007)

Ravy S., Le Bolloc’h D., Currat R., Fluerasu A., Mocuta C., Dkhil B. SrTiO3 displacive transition revisited via coherent X-ray diffraction. Physical Review Letters 98, 105501-1-10501-4 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Physics

Atchison F., Blau B., Daum M., Fierlinger P., Geltenbort P., Gupta M., Henneck R., Heule S., Kasprzak M., Knecht A., Kuzniak M., Kirch K., Meier M., Pichlmaier A., Reiser R., Theiler B., Zimmer O., Zsigmond G. Measurement of the Fermi potential of diamond-like carbon and other materials. Nuclear Instruments and Methods in Physics Research B 260, 647-656 (2007)

Atchison F., Brys T., Daum M., Fierlinger P., Geltenbort P., Henneck R., Heule S., Kasprzak M., Kirch K., Pichlmaier A., Plonka C., Straumann U., Wermelinger C., Zsigmond G. Loss and spinflip probabilities for ultracold neutrons interacting with diamondlike carbon and beryllium surfaces. Physical Review C 76, 044001-1-044001-18 (2007)

Borca C.N., Ristoiu D., Jeong H.K., Komesu T., Caruso A.N., Pierre J., Ranno L., Nozières J.P., Dowben P.A. Epitaxial growth and surface properties of half-metal NiMnSb films. Journal of Physics Condensed Matter 19, 315211-1-315211-43 (2007)

Capelli S.C., Albinati A., Mason S.A., Willis B.T.M. Molecular motion in crystalline naphthalene: Analysis of multi-temperature X-ray and neutron diffraction data. Journal of Physical Chemistry A 110, 11695-11703 (2006)

Capogna L., Fauqué B., Sidis Y., Ulrich C., Bourges P., Pailhes S., Ivanov A., Tallon J.L., Liang B., Lin C.T., Rykov A.I., Keimer B. Odd and even magnetic resonant modes in highly overdoped

Bi2 Sr2 Ca Cu2 O8+ ␦. Physical Review B 75, 060502-1-060502-4 (2007)

Christensen N.B., Rønnow H.M., McMorrow D.F., Harrison A., Perring T.G., Enderle M., Coldea R., Regnault L.P., Aeppli G. Quantum dynamics and entanglement of spins on a square lattice. Proceedings of the National Academy of Sciences of the USA 104, 15264-15269 (2007)

Christides C., Deen P.P., Moutis N., Houssakou E., Bouchenoire L., Prassides K. Effect of epitaxial strain on the exchange-bias properties of [La 0.67 Ca 0.33 MnO3 /La 0.33 Ca 0.67 MnO3 ] 15 multilayers: Resonant X-ray scattering measurements. Physical Review B 75, 014432-1-014432-11 (2007)

Costa B.F.O., Grenèche J.M., Fruchart D., Alberto H.V., Skryabina N.E., Romaka L.P., Stadnyk Y.V. 57 Structural analysis and Fe Mössbauer spectrometry of Zr6 FeSn2 and related compounds. Journal of Alloys and Compounds 438, 88-91 (2007)

De Boissieu M., Francoual S., Mihalkovic M., Shibata K., Baron A.Q.R., Sidis Y., Ishimasa T., Wu D., Lograsso T., Regnault L.P., Gähler R., Tsutsui S., Hennion B., Bastie P., Sato T.J., Takakura H., Currat R., Tsai A.P. Lattice dynamics of the Zn–Mg–Sc icosahedral quasicrystal and its Zn–Sc periodic 1/1 approximant. Nature Materials 6, 977-984 (2007)

Farago B. Recent results from the ILL NSEs. Physica B 397, 91-94 (2007)

Faulhaber E., Stockert O., Schmalzl K., Jeevan H.S., Deppe M., Geibel C., Steglich F., Loewenhaupt

M. Spatial separation of antiferromagnetism and superconductivity in CeCu2Si2. Journal of Magnetism and Magnetic Materials 310, 295-297 (2007)

Grenier B., Boucher J.P., Henry J.Y., Regnault L.P., Ziman T. Spin excitations throughout the field-induced magnetic phase of the spin 1/2 alternating chain compound Cu(NO3)2·2.5D20. Journal of Magnetism and Magnetic Materials 310, 1269-1271 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Physics (2)

Hinkov V., Bourges P., Pailhès S., Sidis Y., Ivanov A., Frost C.D., Perring T.G., Lin C.T., Chen D.P., Keimer B. Spin dynamics in the pseudogap state of a high-temperature superconductor. Nature Physics online, 1-6 (2007)

Isnard O., Chacon Carillo C. Relation between crystal structure and physical properties of R n +1 M 5+3 n B 2 n phases. Journal of Alloys and Compounds 442, 22-28 (2007)

Kockelmann W., Siano S., Bartoli L., Visser D., Hallebeek P., Traum R., Linke R., Schreiner M., Kirfel A. Applications of TOF neutron diffraction in archaeometry. Applied Physics A 83, 175-182 (2006)

Korobkina E., Wehring B.W., Hawari A.I., Young A.R., Huffman P.R., Golub R., Palmquist G. An ultracold neutron source at the NC State University PULSTAR reactor. Nuclear Instruments and Methods in Physics Research A 579, 530-533 (2007)

Latroche M., Bowman R.C. Crystal structure of the deuteride LaCu5D3.2 studied by neutron powder diffraction. Journal of Alloys and Compounds 446 - 447, 11-14 (2007)

Lopez Cabarcos E., Braña A.F., Frick B., Batallan F. Characteristic lengths measured by incoherent elas- tic and quasielastic neutron scattering within the thermal hysteresis loop in a ferroelectric copolymer. Physical Review B 76, 064308-1-064308-6 (2007)

Masuda T., Zheludev A., Manaka H., Regnault L.P., Chung J.H., Qiu Y. Dynamics of composite hal- dane spin chains in IPA-CuCl3. Physical Review Letters 96, 047210-1-047210-4 (2006)

Plonka C., Geltenbort P., Soldner T., Häse H. Replika mirrors—Nearly loss-free guides for ultracold neutrons–Measurement technique and first preliminary results. Nuclear Instruments and Methods in Physics Research A 578, 450-452 (2007)

Raymond S., Huxley A. Phonon spectrum of the ferromagnetic superconductor UGe2 and consequences for its specific heat. Physical Review B 73, 094420-1-094420-5 (2006)

Raymond S., Knafo W., Flouquet J., Lejay P. Further analysis of the quantum critical point of Ce1- x Lax Ru2 Si2. Journal of Low Temperature Physics 147, 215-229 (2007)

Remhof A., Westphalen A., Theis-Bröhl K., Grabis J., Nefedov A., Toperverg B., Zabel H. Magnetization reversal studies of periodic magnetic arrays via scattering methods. In «Magnetic Nanostructures» Aktas B. et al. Eds. (Springer, 2007) pp. 65-96

Salmon P.S., Barnes A.C., Martin R.A., Cuello G.J. Structure of glassy GeO2. Journal of Physics Condensed Matter 19, 415110-1-415110-22 (2007)

Schmalzl K., Wallacher D., Koza M.M., Rheinstädter M., Strauch D., Knorr K. Dynamics of argon in confined geometry. European Physical Journal Special Topics 141, 117-120 (2007)

Serebrov A., Vassiljev A., Lasakov M., Krasnoschekova I., Fomin A., Geltenbort P., Siber E. Low energy upscattering of UCN in interaction with the surface of solid state. Physics Letters A 367, 268-270 (2007)

Serrano J., Manjón F.J., Romero A.H., Ivanov A., Lauck R., Cardona M., Krisch M. The phonon dispersion of wurtzite-ZnO revisited. Physica Status Solidi (b) 244, 1478-1482 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Physics (3)

Stockert O., Enderle M., Löhneysen H.V. Magnetic fluctuations at a field-induced quantum phase transition. Physical Review Letters 99, 237203-1-237203-4 (2007)

Strauch D., Dorner B., Ivanov A., Krisch M., Serrano J., Bosak A., Choyke W.J., Stojetz B., Malorny M. Phonons in SiC from INS, IXS, and ab-initio calculations. Materials Science Forum 527 - 529, 689-694 (2006)

Stuhrmann H.B. The electron-spin-nuclear-spin interaction studied by polarized neutron scattering. Acta Crystallographica A 63, 455-464 (2007)

Tealdi C., Malavasi L., Gozzo F., Ritter C., Mozzati M.C., Chiodelli G., Flor G. Correlation between transport properties and lattice effects in the NdCoO3 -based catalysts and sensor materials. Chemistry of Materials 19, 4741-4750 (2007)

Theis-Bröhl K., Toperverg B.P., Westphalen A., Zabel H., McCord J., Höink V., Schmalhorst J., Reiss G., Weis T., Engel D., Ehresmann A., Rücker U. Polarized neutron reflectometry study on a magnetic film with an ion beam imprinted stripe pattern. Superlattices and Microstructures 41, 104-108 (2007)

Vadalà M., Nefedov A., Wolff M., Zhernenkov K.N., Westerholt K., Zabel H. Structure and magnetism of Co2 MnGe–Heusler multilayers with V, Au and AlOx spacer layers. Journal of Physics D 40, 1289-1292 (2007)

Wilkinson C., Blakeley M.P., Dauvergne F. Observation of the Detective Quantum Efficiency (DQE) and the Point Spread Function (PSF) of the LADI-III diffractometer on the H142 cold guide.

Wolff M., Magerl A., Zabel H. NS-SANS for the investigation of micellar systems. Thin Solid Films 515, 5724-5727 (2007)

Wolff M., Pranzas K., Magerl A., Zabel H. Crystallization of F68 micelles. Superlattices and Microstructures 41, 190-195 (2007)

Wolff M., Zhernenkov K., Zabel H. Neutron reflectometery with ADAM at the ILL: Present status and future perspectives. Thin Solid Films 515, 5712-5715 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE

Soft Matter

Abdel-Rahem R., Hoffmann H. The distinction of viscoelastic phases from entangled wormlike micelles and of densely packed multilamellar vesicles on the basis of rheological measurements. Rheologica Acta 45, 781-792 (2006)

Abdel-Rahem R., Hoffmann H. Novel viscoelastic systems from cationic surfactants and hydrophobic counter-ions: Influence of surfactant chain length. Journal of Colloid and Interface Science 312, 146-155 (2007)

Ahmed H.U., Blakeley M.P., Cianci M., Cruickshank D.W.J,Hubbard J.A., Helliwell J.R. The determi- nation of protonation states in proteins. Acta Crystallographica D 63, 906-922 (2007)

Berndt I., Pedersen J.S., Lindner P., Richtering W. Structure of doubly temperature sensitive core-shell microgels based on poly-N-isopropylacrylamide and poly-N-isopropylmethacrylamide. Progress in Colloid and Polymer Science 133, 35-40 (2006)

Bolisetty S., Airaud C., Xu Y., Müller A.H.E., Harnau L., Rosenfeldt S., Lindner P., Ballauff M. Softening of the stiffness of bottle-brush polymers by mutual interaction. Physical Review E 75, 040803-1-040803-4 (2007)

Bordallo H.N., Argyriou D.N., Barthes M., Kalceff W., Rols S., Herwig K.W., Fehr C., Juranyi F., Seydel T. Hydrogen in N-methylacetamide: Positions and dynamics of the hydrogen atoms using neutron scattering . Journal of Physical Chemistry B 111, 7725-7734 (2007)

Bumajdad A., Eastoe J., Zaki M.I., Heenan R.K., Pasupulety L. Generation of metal oxide nanoparticles in optimised microemulsions. Journal of Colloid and Interface Science 312, 68-75 (2007)

Burkhardt M., Martinez-Castro N., Tea S., Drechsler M., Babin I., Grishagin I., Schweins R., Pergushov D.V., Gradzielski M., Zezin A.B., Müller A.H.E. Polyisobutylene-block-poly(methacrylic acid) diblock copolymers: Self-assembly in aqueous media. Langmuir 23, 12864-12874 (2007)

Chrissopoulou K., Afratis A., Anastasiadis S.H., Elmahdy M.M., Floudas G., Frick B. Structure and dynamics in PEO nanocomposites. European Physical Journal Special Topics 141, 267-271 (2007)

Colombani O., Ruppel M., Burkhardt M., Drechsler M., Schumacher M., Gradzielski M., Schweins R., Müller A.H.E. Structure of micelles of poly(n - butyl acrylate ) - block - poly(acrylic acid) diblock copolymers in aqueous solution. Macromolecules 40, 4351-4362 (2007)

Dreiss C.A. Wormlike micelles: Where do we stand? Recent developments, linear rheology and scattering techniques. Soft Matter 3, 956-970 (2007)

Ducouret G., Chassenieux C., Martins S., Lequeux F., Bouteiller L. Rheological characterisation of bis- urea based viscoelastic solutions in an apolar solvent. Journal of Colloid and Interface Science 310, 624-629 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Soft Matter (2)

Engelskirchen S., Elsner N., Sottmann T., Strey R. Triacylglycerol microemulsions stabilized by alkyl ethoxylate surfactants–A basic study: Phase behavior, interfacial tension and microstructure. Journal of Colloid and Interface Science 312, 114-121 (2007)

Fleury G., Schlatter G., Brochon C., Travelet C., Lapp A., Lindner P., Hadziioannou G. Topological polymer networks with sliding cross-link points: The «sliding gels». Relationship between their molecular structure and the viscoelastic as well as the swelling properties. Macromolecules 40, 535-543 (2007)

Förster S., Timmann A., Schellbach C., Frömsdorf A., Kornowski A., Weller H., Roth S.V., Lindner P. Order causes secondary Bragg peaks in soft materials. Nature Materials 6, 888-893 (2007)

Fratini E., Page M.G., Giorgi R., Cölfen H., Baglioni P., Demé B., Zemb T. Competitive surface adsorp- tion of solvent molecules and compactness of agglomeration in calcium hydroxide nanoparticles. Langmuir 23, 2330-2338 (2007)

Giannasi A., Bowron D.T., Celli M., Sauvajol J.L., Zoppi M. Structure and purity of single walled carbon nanotube samples. Carbon 45, 943-951 (2007)

Glidle A., Pearson P.E., Smith E.L., Cooper J.M., Cubitt R., Dalgliesh R.M., Hillman A.R., Ryder K.S. Determining compositional profiles within conducting polymer films following reaction with vapor phase reagents. Journal of Physical Chemistry B 111, 4043-4053 (2007)

Goerigk G., Huber K., Schweins R. Probing the extent of the Sr 2+ ion condensation to anionic polyacrylate coils: A quantitative anomalous small-angle X-ray scattering study. Journal of Chemical Physics 127, 154908-1-154908-8 (2007)

Gummel J., Boué F., Demé B., Cousin F. Charge stoichiometry inside polyelectrolyte-protein complexes: A direct SANS measurement for the PSSNa-lysozyme system. Journal of Physical Chemistry B 110, 24837-24846 (2006)

Halperin A., Fragneto G., Schollier A., Sferrazza M. Primary versus ternary adsorption of proteins onto PEG brushes. Langmuir 23, 10603-10617 (2007)

Heid R., Bohnen K.P., Renker B., Adelmann P., Wolf T., Ernst D., Schober H. Soft-mode behavior in ternary silicides MAlSi (M=Ca, Sr, Ba). Journal of Low Temperature Physics 147, 375-386 (2007)

Holderer O., Frielinghaus H., Monkenbusch M., Allgaier J., Richter D., Farago B. Hydrodynamic effects in bicontinuous microemulsions measured by inelastic neutron scattering. European Physical Journal E 22, 157-161 (2007)

Impéror-Clerc M., Grillo I., Khodakov A.Y., Durand D., Zholobenko V.L. New insights into the initial steps of the formation of SBA-15 materials: An in situ small angle neutron scattering investigation. Chemical Communications, 834-836 (2007)

Jobic H., Theodorou D.N. Quasi-elastic neutron scattering and molecular dynamics simulation as complementary techniques for studying diffusion in zeolites. Microporous and Mesoporous Materials 102, 21-50 (2007)

Joseph J., Dreiss C.A., Cosgrove T., Pedersen J.S. Rupturing polymeric micelles with cyclodextrins. Langmuir 23, 460-466 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Soft Matter (3)

Kargl F., Meyer A., Koza M.M., Schober H. Formation of channels for fast-ion diffusion in alkali silicate melts: A quasielastic neutron scattering study. Physical Review B 74, 014304-1-014304-5 (2006)

Lages S., Schweins R., Huber K. Temperature-induced collapse of alkaline earth cation-polyacrylate anion complexes. Journal of Physical Chemistry B 111, 10431-10437 (2007)

Lecuyer S., Fragneto G., Charitat T. Effect of an electric field on a floating lipid bilayer: A neutron reflectivity study. European Physical Journal E 21, 153-159 (2006)

Lund R., Willner L., Richter D., Iatrou H., Hadjichristidis N., Lindner P. Unraveling the equilibrium chain exchange kinetics of polymeric micelles using small-angle neutron scattering - architectural and topological effects. Journal of Applied Crystallography 40, S327-S331 (2007)

Maccarrone S., Frielinghaus H., Allgaier J., Richter D., Lindner P. SANS study of polymer-linked droplets. Langmuir 23, 9559-9562 (2007)

Madeline J.B., Meireles M., Bourgerette C., Botet R., Schweins R., Cabane B. Restructuring of colloidal cakes during dewatering. Langmuir 23, 1645-1658 (2007)

Mangiapia G., Ricciardi G., Auriemma F., De Rosa C., Lo Celso F., Triolo R., Heenan R.K., Radulescu A., Tedeschi A.M., D’Errico G., Paduano L. Mesoscopic and microscopic investigation on poly(vinyl alcohol) hydrogels in the presence of sodium decylsulfate. Journal of Physical Chemistry B 111, 2166-2173 (2007)

Men Y., Rieger J., Lindner P., Enderle H.F., Lilge D., Kristen M.O., Mihan S., Jiang S. Confined intra- molecular clustering in orientated polyethylene after annealing. Polymer 48, 2464-2469 (2007)

Merzel F., Fontaine-Vive F., Johnson M.R., Kearley G.J. Atomistic model of DNA: Phonons and base-pair opening. Physical Review E 76, 031917-1-031917-5 (2007)

Missori M., Mondelli C., De Spirito M., Castellano C., Bicchieri M., Schweins R., Arcovito G., Papi M., Congiu Castellano A. Modifications of the mesoscopic structure of cellulose in paper degradation. Physical Review Letters 97, 238001-1-238001-4 (2006)

Müller-Buschbaum P., Bauer E., Nelson A., Cubitt R. In-situ neutron reflectometry probing competitive swelling and de-swelling of thin polystyrene films. Physica Status Solidi (RRL) 1, R68-R70 (2007)

Niedzwiedz K., Wischnewski A., Monkenbusch M., Richter D., Genix A.C., Arbe A., Colmenero J., Strauch M., Straube E. Polymer chain dynamics in a random environment: Heterogeneous mobilities. Physical Review Letters 98, 168301-1-168301-4 (2007)

Oberdisse J., Hine P., Pyckhout-Hintzen W. Structure of interacting aggregates of silica nanoparticles in a polymer matrix: Small-angle scattering and reverse Monte Carlo simulations. Soft Matter 3, 476-485 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Soft Matter (4)

Paul A., Vincent M.J., Duncan R. Using small-angle neutron scattering to study the solution conformation of N - (2-Hydroxypropyl)methacrylamide copolymer-doxorubicin conjugates. Biomacromolecules 8, 1573-1579 (2007)

Qiu D., Cosgrove T., Howe A.M. Steric interactions between physically adsorbed polymer-coated colloidal particles: Soft or hard?. Langmuir 23, 475-481 (2007)

Roig O., Bélier G., Méot V., Abt D., Aupiais J., Daugas J.M., Jutier C., Le Petit G., Letourneau A., Marie F., Veyssiére C. Evidence for inelastic neutron acceleration by the 177 Lu isomer. Physical Review C 74, 054604-1-054604-7 (2006)

Sarazin D., Schmutz M., Guenet J.M., Petitjean A., Lehn J.M. Structure of supramolecular polymers generated via self-assembly through hydrogen bonds. Molecular Crystals and Liquid Crystals 468, 187-201 (2007)

Sary N., Rubatat L., Brochon C., Hadziioannou G., Ruokolainen J., Mezzenga R. Self-assembly of poly(diethylhexyloxy-p-phenylenevinylene)-b-poly(4-vinylpyridine) rod-coil block copolymer systems. Macromolecules 40, 6990-6997 (2007)

Schönhals A., Schick C., Huth H., Frick B., Mayorova M., Zorn R. Molecular mobility of poly(phenyl methyl siloxane) investigated by thermal, dielectric and neutron spectroscopy. Polymeric Materials Science and Engineering 97, 948-949 (2007)

Schweins R., Goerigk G., Huber K. Shrinking of anionic polyacrylate coils induced by Ca2+, Sr2+ and Ba2+: A combined light scattering and ASAXS study. European Physical Journal E 21, 99-110 (2006)

Seguin C., Eastoe J., Heenan R.K., Grillo I. Controlling aggregation of nonionic surfactants using mixed glycol media. Langmuir 23, 4199-4202 (2007)

Seguin C., Eastoe J., Heenan R.K., Grillo I. SANS studies of the effects of surfactant head group on aggregation properties in water/glycol and pure glycol systems. Journal of Colloid and Interface Science 315, 714-720 (2007)

Senff D., Link P., Hradil K., Hiess A., Regnault L.P., Sidis Y., Aliouane N., Argyriou D.N., Braden M.

Magnetic excitations in multiferroic Tb Mn O3: Evidence for a hybridized soft mode. Physical Review Letters 98, 137206-1-137206-4 (2007)

Seydel T., Kölln K., Diddens I., Hauptmann N., Helms G., Ogurreck M., Kang S.G., Koza M.M., Müller M. Silkworm silk under tensile strain investigated by synchrotron X-ray diffraction and neutron spectroscopy. Macromolecules 40, 1035-1042 (2007)

Stidder B., Fragneto G., Roser S.J. Structure and stability of DPPE planar bilayers. Soft Matter 3, 214-222 (2007)

Terech P., Friol S. Rheometry of an androstanol steroid derivative paramagnetic organogel. Methodology for a comparison with a fatty acid organogel. Tetrahedron 63, 7366-7374 (2007)

Terriac E., Emile J., Axelos M.A.V., Grillo I., Meneau F., Boué F. Characterization of bamboo foam films by neutron and X-ray experiments. Colloids and Surfaces A 309, 112-116 (2007)

Annual Report 2007 Publications NEUTRONS FOR SCIENCE Soft Matter (5)

Tyagi M., Arbe A., Alegría A., Colmenero J., Frick B. Dynamic confinement effects in polymer blends. A quasielastic neutron scattering study of the slow component in the blend poly(vinyl acetate)/ poly(ethylene oxide). Macromolecules 40, 4568-4877 (2007)

Voets I.K., van der Burgh S., Farago B., Fokkink R., Kovacevic D., Hellweg T., de Keizer A., Cohen Stuart M.A. Electrostatically driven coassembly of a diblock copolymer and an oppositely charged homopolymer in aqueous solutions. Macromolecules 40, 8476-8482 (2007)

Walz M., Magerl A., Wolff M., Zabel H. Structure and texture of micelles under shear. Superlattices and Microstructures 41, 185-189 (2007)

Zackrisson M., Stradner A., Schurtenberger P., Bergenholtz J. Structure, dynamics, and rheology of concentrated dispersions of poly(ethylene glycol)-grafted colloids. Physical Review E 73, 011408-1-011408-8 (2006)

Zanchi D., Vernhet A., Poncet-Legrand C., Cartalade D., Tribet C., Schweins R., Cabane B. Colloidal dispersions of tannins in water-ethanol solutions. Langmuir 23, 9949-9959 (2007)

Zhang B., Gröhn F., Pedersen J.S., Fischer K., Schmidt M. Conformation of cylindrical brushes in solution: Effect of side chain length. Macromolecules 39, 8440-8450 (2006)

Annual Report 2007