Boron Chalcogenides Under Extreme Conditions Kirill Cherednichenko

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Boron Chalcogenides Under Extreme Conditions Kirill Cherednichenko Boron chalcogenides under extreme conditions Kirill Cherednichenko To cite this version: Kirill Cherednichenko. Boron chalcogenides under extreme conditions. Chemical Physics [physics.chem-ph]. Université Pierre et Marie Curie - Paris VI, 2015. English. NNT : 2015PA066602. tel-01660119 HAL Id: tel-01660119 https://tel.archives-ouvertes.fr/tel-01660119 Submitted on 10 Dec 2017 HAL is a multi-disciplinary open access L’archive ouverte pluridisciplinaire HAL, est archive for the deposit and dissemination of sci- destinée au dépôt et à la diffusion de documents entific research documents, whether they are pub- scientifiques de niveau recherche, publiés ou non, lished or not. The documents may come from émanant des établissements d’enseignement et de teaching and research institutions in France or recherche français ou étrangers, des laboratoires abroad, or from public or private research centers. publics ou privés. École Doctorale №397 : Ecole Doctorale Physique et Chimie des Matériaux Thèse présentée par Kirill Cherednichenko Pour obtenir le titre de Docteur de l’Université Pierre et Marie Curie Boron Chalcogenides under Extreme Conditions Date de Soutenance : 8 Décembre 2015 Composition du jury : Dr. Jean-Louis Hodeau Rapporteur Prof. Fernando Rodriguez Rapporteur Prof. Chrystèle Sanloup Examinateur Prof. Domingo Martinez-Garcia Examinateur Dr. Stefan Klotz Directeur de thèse Dr. Jean-Paul Itié Co-Directeur de thèse Dr. Yann Le Godec Encadrant Prof. Vladimir Solozhenko Encadrant Thèse préparée au sein du laboratoire Synchrotron SOLEIL L'Orme des Merisiers Saint-Aubin - BP 48, 91192, Gif-sur-Yvette, CEDEX, France. Dedicated to my parents Remerciements Le travail présenté dans cette thèse a été réalisé dans le cadre du projet ANR programme Blanc «BCNOP» (Synthesis of Novel High-Pressure Phases in the B–C–N–O–P System) au sein des laboratoires synchrotron SOLEIL, IMPMC (UPMC) et LSPM-CNRS (Université Paris 13). Je tiens à remercier l’Agence Nationale de la Recherche pour le financement de ce projet. J’exprime toute ma reconnaissance au Prof. Fernando Rodriguez et au Dr. Jean-Louis Hodeau qui m’ont fait l’honneur de rapporter et examiner ce travail. Je tiens aussi à remercier la Prof. Chrystèle Sanloup et le Prof. Domingo Martinez-Garcia pour avoir accepté de participer à mon jury de thèse. Toute ma reconnaissance et ma sympathie vont également au directeur « administratif » de ma thèse Dr. Stefan Klotz, ainsi qu’au co-directeur de la thèse Dr. Jean-Paul Itié et à mes encadrants, le Prof. Vladimir L. Solozhenko et Dr. Yann Le Godec, pour m’avoir accueilli, orienté, encadré et soutenu, pour leurs conseils et leur interminable patience tout le long de ma thèse. Je remercie aussi les membres de la ligne PSICHE du synchrotron SOLEIL, en particulier Nicolas Guignot, Andrew King pour leur aide, patience, soutien et gentillesse, et Pierrick Zerbino pour le support technique. Je dois mes remerciements à Aleksandr Kalinko pour les calculs ab initio qui était une grande contribution à la thèse. Mes remerciements vont aussi à Stéphanie Blanchandin, Francois Baudelet, Lucie Nataf, Leonardo Properzi, Manh-Hung Chu, Arlensiú Celis et Maya Narayanan Nair. Je remercie également l’équipe de l’IMPMC à l’Université Pierre et Marie Curie. Je dois ma reconnaissance à Hicham Moutaabbid pour son aide dans les mesures SEM dont les résultats ont été utilisés dans cette thèse, à Pascal Munsch et à Gilles Le Marchand pour leur disponibilité et aide dans la préparation des CEDs, à Keevin Beneut pour son aide et assistance dans les mesures Raman sous haute pression et à Benoit Baptiste pour son aide dans les mesures XRD. Je voudrais remercier Alain Polian pour son soutien, sa gentillesse, l’échange d’information et une grande contribution à la thèse. Mes remerciements vont aussi à Oleksandr Kurakevych, Frederic Datchi, Sandra Ninet et Simon Ayrinhac. Je dois mes remerciements à l’équipe ID27 du synchrotron ESRF en particulier à Mohamed Mezouar, Gaston Garbarino et Volodymyr Svitlyk pour leur disponibilité et leur amabilité ainsi que pour une partie des mesures XRD sous pression qui ont été également utilisées dans ce manuscrit. Je remercie aussi les membres d’équipe de LSPM-CNRS à l’Université Paris 13, en particulier à Petr Sokolov et Vladimir Mukhanov pour leur aide et assistance dans l’apprentissage de travail sur les presses de grand volume et pour une grande contribution à la thèse. Je dois remercier aussi Alexandre Tallaire pour son aide et assistance dans les mesures du Raman sous les conditions ambiantes et extrêmes. Un grand merci à tous mes collaborateurs et collègues, j’associe ma famille et mon amie à ces remerciements pour leur soutien constant au cours de ces trois années. List of abbreviations ADX Angle Dispersive X-Ray AP Ambient Pressure BM Bending Magnet BRC Boron-rich compounds CN Coordination Number MDAC Membrane Diamond Anvil Cell DFT Density Functional Theory ECP Effective Core Potential EDX Energy Dispersive X-Ray EL Edge Length EoS Equation of State ESRF European Synchrotron Radiation Facility EXAFS Extended X-ray Absorption Fine Structure FWHM Full Width at Half Maximum HP High Pressure HT High Temperature HF Hartree-Fock ID Insertion Device LCAO Linear Combination of Atomic Orbitals LINAC Linear Accelerator LVP Large Volume Press PBE Perdew-Burke-Ernzerhof PEP Paris-Edinburgh Press PSICHE Pressure, Structure and Imaging by Contrast at High Energy RT Room Temperature SOLEIL Source Optimisée de Lumière d’Énergie Intermédiaire du LURE SD Sintered Diamonds TEL Truncation Edge Length TTP Toroid Type Press XAFS X-ray Absorption Fine Structure XANES X-ray Absorption Near Edge Structure XRD X-ray Diffraction XRS X-ray Raman Scattering Contents Introduction .................................................................................................................................................. 1 Chapter I ...................................................................................................................................................... 5 1 Chemistry of boron and boron-rich solids ........................................................................................ 6 1.1 Boron: state of art ................................................................................................................... 6 1.1.1 α-rhombohedral boron (α-B12) ................................................................................................. 7 1.1.2 β-rhombohedral boron (β-B106) ................................................................................................ 9 1.1.3 γ-orthorhombic “ionic” boron (γ-B28) ................................................................................... 12 1.2 General review of boron-rich solids ..................................................................................... 14 1.3 Boron suboxide B6O – the hardest oxide. Motivation of the present study ...................... 16 2 Boron chalcogenides systems ............................................................................................................. 16 2.1 General review of VIa group of Mendeleev Periodic Table of Elements ......................... 16 2.2 B-O system ............................................................................................................................. 17 2.2.1 Low-pressure phase of boron trioxide α-B2O3 ....................................................................... 17 2.2.2 High-pressure phase of boron trioxide β-B2O3 ..................................................................... 19 2.2.3 Boron suboxide B6O ............................................................................................................... 20 2.3 B-S system .............................................................................................................................. 23 2.3.1 Rhombohedral boron monosulfide r-BS ............................................................................... 24 2.3.2 Boron trisulfide B2S3 .............................................................................................................. 26 2.3.3 Boron subsulfide B12S2-x ......................................................................................................... 27 2.4 B-Se system ............................................................................................................................ 28 2.4.1 Boron subselenide B12Se2-xBx ................................................................................................. 28 Chapter II .................................................................................................................................................. 30 3 High pressure techniques ................................................................................................................ 31 3.1 Pressure generation techniques ............................................................................................ 31 3.2 Diamond anvil cell (DAC) ..................................................................................................... 32 3.2.1 Generating high pressures ..................................................................................................... 33 3.2.2 Measuring high pressures ...................................................................................................... 34 3.3 Paris-Edinburgh press .......................................................................................................... 35 3.3.1 Generating high pressures and temperatures
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