2019-Sustainable Industrial Processing Summit
SIPS2019 Volume 9: Tressaud Intl. Symp. / Solid State Chemistry for Applications and Sustainable Development

Editors:F. Kongoli, M.A. Alario Franco, J. Etourneau, S. Kalogirou, F.D.S. Marquis, R. Martins, K. Poeppelmeier, B. Raveau, Y. Shimakawa, M. Takano
Publisher:Flogen Star OUTREACH
Publication Year:2019
Pages:130 pages
ISBN:978-1-989820-08-7
ISSN:2291-1227 (Metals and Materials Processing in a Clean Environment Series)
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    Combined experimental and modelling approaches for assessing and predicting the existence of new phases in the field of Solid State Chemistry

    Jean Etourneau1; Samir F. MATAR2;
    1UNIVERSITY OF BORDEAUX, Bordeaux, France; 2LEBANESE GERMAN UNIVERSITY, Jounieh, Lebanon;
    Type of Paper: Regular
    Id Paper: 370
    Topic: 52

    Abstract:

    In this presentation it will be shown, through examples chosen in the field of Solid State Chemistry based (i) on light p elements (B,C,N), a proposition of a new ultra-hard carbon nitride C2N1 and (ii) on p and 3d elements (B,Cr), a new di-chromium hexaboride Cr2B6 exhibiting a 2D boron network,. in addition to the phases identified experimentally: Cr2B, Cr5B3, CrB, Cr3B4, Cr2B3 and CrB2. Investigation and concepts first arising from experimental observables are shown to be aided and accelerated via First Principle calculations of energy and energy related quantities and the electron transfer and electron localization between atoms will be illustrated by using the electron localization function (ELF)2,3.

    Keywords:

    Advanced Characterization Techniques and Applications; Important classes of materials;

    References:

    1- High pressure in solid state chemistry: Combined experimental and modelling approaches for assessing and predicting properties, Jean Etourneau, Samir F.Matar, Solid State Sciences 80 (2018) 178-195
    2- D.Becke, K.E. Edgecombe; J.Chem.Phys., 92 (1990) 5397
    3- .F. Matar, Prog.Solid State Chem., 41, Issue 3, (2013) 55-85

    Cite this article as:

    Etourneau J and MATAR S. (2019). Combined experimental and modelling approaches for assessing and predicting the existence of new phases in the field of Solid State Chemistry. In F. Kongoli, M.A. Alario Franco, J. Etourneau, S. Kalogirou, F.D.S. Marquis, R. Martins, K. Poeppelmeier, B. Raveau, Y. Shimakawa, M. Takano (Eds.), Sustainable Industrial Processing Summit SIPS2019 Volume 9: Tressaud Intl. Symp. / Solid State Chemistry for Applications and Sustainable Development (pp. 104-105). Montreal, Canada: FLOGEN Star Outreach