Mechanical properties of icosahedral boron carbide explained from first principles

R. Raucoules; Nathalie Vast; Emmanuel Betranhandy; Jelena Sjakste

Mechanical properties of icosahedral boron carbide explained from first principles

R. Raucoules ¹ Nathalie Vast ¹ Emmanuel Betranhandy ¹ Jelena Sjakste ¹

1 LSI - Laboratoire des Solides Irradiés

Abstract : An exhaustive study of the neutral structural defects of icosahedral B4C has been performed with the density functional theory. Vacancies have been determined to be boron vacancies in the C-B-C chains. Their presence is shown to yield a discontinuous variation of crystal volume upon increasing pressure, when the formation of a C-C bond occurs in the chains. The dynamical failure of shocked B4C is attributed to the formation of these C-C bonds.

Keywords : KeyWords Plus:SILICON AMORPHIZATION TEMPERATURES COMPRESSION PRESSURE DEFECTS CRYSTAL

Document type :

Journal articles

Domain :

Engineering Sciences [physics] / Mechanics [physics.med-ph]

Complete list of metadatas

https://hal-polytechnique.archives-ouvertes.fr/hal-01068310
Contributor : Gaëlle Bruant <>
Submitted on : Thursday, September 25, 2014 - 2:06:47 PM
Last modification on : Wednesday, March 27, 2019 - 4:26:01 PM

Mechanical properties of icosahedral boron carbide explained from first principles

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Mechanical properties of icosahedral boron carbide explained from first principles

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