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Neutron Scattering Principal Investigators' Meeting Neutron Scattering Principal Investigators’ Meeting July 28-30, 2014 Hilton Washington DC North/Gaithersburg Gaithersburg, Maryland Office of Basic Energy Sciences Division of Materials Sciences and Engineering On the Cover Top Left: Numerical simulation of the magnetic inhomogeneity (red = magnetism, blue = superconductivity) caused by replacing 1% of the indium atoms in a superconductor (CeCoIn5) with cadmium atoms. The field of view is approximately 100 nanometers along each edge (Cover Image from Seo et al., Nature Physics, 10, 120–125, 2014). Top Middle: Resonant scattering with coherent x-rays on the size and the dynamics of magnetic domains in a Dysprosium crystal with three different domains (shown in three colors in the schematic). Above 85K, this material exhibits a spiral magnetic state wherein the magnetic moments in a given layer in each domain are parallel, but oriented at a fixed angle with respect to the moments in the adjacent layers (Cover Image from Chen et al., Physics Review Letters, 110, 217201, 2013). Top Right: Schematic illustration of cylinder-forming diblock copolymers, where the first block is a protein at the surface and the second block is the covalently attached synthetic polymer at the interior (Cover Image from Lam and Olsen, Soft Matter, 9, 2392–2402, 2013). Bottom Left: Inelastic neutron scattering of high-quality single-crystal samples of the mineral ZnCu3(OD)6Cl2 revealed that the scattered neutrons have a broad spread of energies (light green diffuse regions in figure), a hallmark signature predicted by theory (Han et al., Nature, 492, 406–410, 2012). Bottom Middle: High-energy x-ray diffraction pattern from a single grain of a gadolinium – cadmium alloy (shown in center) displaying the novel five-fold rotational symmetry, characteristic of an icosahedral quasicrystal. Diffraction images were obtained by using the recently developed high-energy x-ray precession camera on a high brilliance superconducting undulator X-ray beam line at the Advanced Photon Source (Cover Image from Goldman et al., Nature Materials, 12, 714-718, 2013). Bottom Right: Electric field amplitude for terahertz light transmitted through bismuth selenide (Bi2Se3). The large polarization rotation angle (arced scale) is direct experimental evidence that a highly conductive surface layer has spontaneously appeared on the topological insulator (Aguilar et al., Physics Review Letters, 108, 087403, 2012). This document was produced under contract number DE-AC05-06OR23100 between the U.S. Department of Energy and Oak Ridge Associated Universities. The research grants and contracts described in this document are supported by the U.S. DOE Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division. Foreword This volume comprises the scientific content of the 2014 Neutron Scattering Principal Investigators' (PI) Meeting sponsored by the Division of Materials Sciences and Engineering (MSED) in the Office of Basic Energy Sciences (BES) of the U.S. Department of Energy (DOE). This meeting on July 28–30, 2014 at the Hilton Washington DC North/Gaithersburg, Maryland, is the fourth in the series, covering the projects funded by the Neutron Scattering Program. BES MSED has a long tradition of supporting a comprehensive neutron scattering program in recognition of the high impact neutron scattering and spectroscopy tools have in discovery and use-inspired research. The MSED Neutron Scattering Core Research Activity (CRA) supports basic research on the fundamental interactions of neutrons with matter to achieve an understanding of the atomic, electronic, and magnetic structures and excitations of materials and their relationship to materials’ properties. Major emphasis is on the application of neutron scattering and spectroscopy for materials research, primarily at BES-supported user facilities. Development of next-generation instrumentation concepts, innovative optics for time-of-flight instruments and application of polarized neutrons are distinct aspects of this activity. The increasing complexity of DOE mission-relevant materials for various energy applications requires sophisticated scattering and computational tools to investigate the structure and dynamics at relevant length and time scales. Additionally, neutrons allow access to the behavior of matter in extreme environment such as high temperature, pressure and magnetic field. A continuing theme of this program is the integration of material synthesis, neutron scattering measurements and computational modeling as this is vital to obtain controlled samples for experiments and modeling for an in-depth understanding of the structure and dynamics of materials and their relationship to macroscopic properties. The purpose of the BES biennial PI meetings is to bring together all the researchers funded by the Neutron Scattering Program at BES-MSED on a periodic basis to facilitate the discussion of new results and research highlights by PIs, to nucleate new ideas and collaborations among participants, and to identify new research opportunities. The meetings also serve MSED to assess the state of the program, to chart new research directions and to identify programmatic needs. We thank all the meeting participants for their active contributions in sharing their ideas and research accomplishments. Sincere thanks are also due to the speakers from other BES programs involved with neutron scattering in multidisciplinary research. We wish to thank Teresa Crockett in MSED and Tammy Click at the Oak Ridge Institute for Science and Education (ORISE) for their outstanding work in all aspects of the meeting organization. Thiyaga P. Thiyagarajan and Helen Kerch MSED, BES, Office of Science U.S. Department of Energy i ii Table of Contents Foreword ....................................................................................................................................i Table of Contents .................................................................................................................... iii Agenda ...................................................................................................................................... ix Session I: Heterostructures Improper Ferroelectricity and Frustrated Magnetism in Hexagonal Multiferroics: Neutron and Ellipsometry Studies S.-W. Cheong, V. Kiryukhin, and A. Sirenko ......................................................................... 3 Neutron Scattering Studies of Cobaltite Crystals and Heterostructures Chris Leighton ..................................................................................................................... 7 Neutron and X-ray Scattering Studies of the Structure and Dynamics of Bulk and Heterostructures of Strongly Correlated Materials S. Rosenkranz, O. Chmaissem, R. Osborn, and S. G. E. te Velthuis ..................................... 11 Neutron and X-Ray Studies of Spin and Charge Manipulation in Magnetic Nanostructures Eric E. Fullerton and Sunil Sinha ....................................................................................... 15 Session II: Energy Materials Impact of Dynamic Lattice Instabilities and Microstructure on Functional Materials J. D. Budai, O. Delaire, M. E. Manley, E. D. Specht, and G. E. Ice .................................... 21 Design and Validation of an In situ Electrochemical Cell for Neutron Diffraction Investigation of Phase Transitions in Mg/Si Electrodes for Li-ion Batteries K. S. Ravi Chandran ........................................................................................................... 27 Neutron Scattering Investigation of the Relationship between Molecular Structure, Morphology and Dynamics in Conjugated Polymers Lilo D. Pozzo ..................................................................................................................... 31 Engineering Doping Profiles in Organic Semiconductor Materials Adam J. Moulé and Mark Mascal ....................................................................................... 35 Impact of Dynamic Lattice Instabilities and Microstructure on Functional Materials J. D. Budai, O. Delaire, M. E. Manley, E. D. Specht, and G. E. Ice ................... (see page 21) iii Session III: High Tc Superconductivity Using Neutron as a Probe to Study Magnetic Excitations in Strongly Correlated Electron Materials Pengcheng Dai ................................................................................................................... 41 Neutron and X-Ray Scattering Studies of High-Temperature Superconductors J. M. Tranquada, G. D. Gu, M. Hücker, G. Y. Xu, I. A. Zaliznyak, and D. Fobes ................ 46 New Insights into the Cuprate Phase Diagram from Neutron, X-Ray and Transport Measurements of HgBa2CuO4+δ Martin Greven .................................................................................................................... 53 Correlations and Competition between the Lattice, Electrons, and Magnetism A. I. Goldman, A. Kreyssig, D. Vaknin, B. N. Harmon, and R. J. McQueeney ..................... 57 Neutron and X-ray Scattering Studies of the Structure and Dynamics of Bulk and Heterostructures of Strongly Correlated Materials S. Rosenkranz, O. Chmaissem, R. Osborn, and S. G. E. te Velthuis .................... (see page 11) Experimental Realization of a Single Crystal Bond-Disordered Pyrochlore Antiferromagnet Jason Krizan and R. J. Cava .............................................................................................. 64 Session IV: Quantum
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