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Journal Articles Physical Review B: Condensed Matter and Materials Physics (1998-2015) Year : 2011

Mechanical properties of icosahedral boron carbide explained from first principles

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.
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hal-01068310 , version 1 (25-09-2014)

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R. Raucoules, Nathalie Vast, Emmanuel Betranhandy, Jelena Sjakste. Mechanical properties of icosahedral boron carbide explained from first principles. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2011, 84, pp.014112. ⟨10.1103/PhysRevB.84.014112⟩. ⟨hal-01068310⟩
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