Mechanical properties of icosahedral boron carbide explained from first principles

被引：28

作者：

Raucoules, Roman ^{[1
]}

Vast, Nathalie ^{[1
]}

Betranhandy, Emmanuel ^{[1
]}

Sjakste, Jelena ^{[1
]}

机构：

[1] Ecole Polytech, Solides Irradies Lab, CEA DSM IRAMIS, CNRS UMR 7642, F-91120 Palaiseau, France

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 01期

关键词：

AMORPHIZATION; SILICON; DEFECTS; CRYSTAL;

D O I：

10.1103/PhysRevB.84.014112

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：5

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