Ab initio study of defective chains in icosahedral boron carbide B4C

作者：Betranhandy Emmanuel; Vast Nathalie^*; Sjakste Jelena

来源：Solid State Sciences, 2012, 14(11-12): 1683-1687.

DOI：10.1016/j.solidstatesciences.2012.07.002

• Boron carbide
• Point defects and defect clusters
• Density functional theory

Two kinds of chain defects have been studied in icosahedral boron carbide, with the density functional theory: (i) The boron chain vacancy at the center of the chain, modeled by (B11Cp)C-V-C, is found to be metastable at low pressure, and to transform to (B11Cp) C-C with a discontinuous variation of volume at high pressure. (ii) The formation of a carbon carbon-bond in the defective chain, modeled by (B11Cp)C-C, is found to be metastable both at low and high pressure. The energy barrier for the formation of a carbon carbon bond in presence of an interstitial boron atom is shown to be very high.

• 出版日期2012-11
• 单位中国地震局