Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session P40: Matter in Extreme Environments V: Novel Chemistry
2:30 PM–5:18 PM,
Wednesday, March 4, 2020
Room: 705
Sponsoring
Units:
DCOMP DMP
Chair: Koichiro Umemoto
Abstract: P40.00002 : Theoretical phase diagram of boron carbide BxC from ambient to high pressure (P) and high temperature (T): the “single phase” regime in the light of the density functional theory (DFT) results*
Presenter:
Nathalie Vast
(CEA-Saclay, Laboratoire des Solides Irradiés)
Authors:
Antoine JAY
(Laboratoire d’analyse et d’architecture des systèmes, CNRS, Toulouse)
Olivier Hardouin Duparc
(CNRS, Laboratoire des Solides Irradiés)
Jelena Sjakste
(CNRS, Laboratoire des Solides Irradiés)
Nathalie Vast
(CEA-Saclay, Laboratoire des Solides Irradiés)
Their respective ranges of stability under pressure and temperature are calculated, and the theoretical T-P-c phase diagram boundaries are discussed. At ambient conditions, the introduction in the phase diagram of the new phase B10.5C, with an ordered crystalline motif of 414 atoms, is shown to bring the theoretical solubility range of carbon in boron close to the experimental one. The introduction of configurational entropy heavily changes the convex hull at finite temperature. We discuss the occurrence of the “single phase regime” in the light of these new results.
[1] A. Jay, O. Hardouin Duparc, J. Sjakste and N. Vast, J. Appl. Phys. 125, 185902 (2019). https://doi.org/10.1063/1.5091000
*Results have been obtained with the Quantum ESPRESSO package, and computer time granted by PRACE (Project No. 2019204962) and by French GENCI-CINES and GENCI-TGCC (Project 2210). Support from DGA and NEEDS-Matériaux is gratefully acknowledged.
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