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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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, American Physical Society, 2011, 84, pp.014112. ⟨10.1103/PhysRevB.84.014112⟩. ⟨hal-01068310⟩

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