Density-functional theory study of the effect of pressure on the elastic properties of CaB6

被引：0

作者：

韩晗 ^{[1
]}

机构：

[1] Surface Physics Laboratory (National Key Laboratory),Key Laboratory of Computational Physical Sciences,and Department of Physics,Fudan University

来源：

Chinese Physics B | 2013年 / 07期

关键词：

density-functional theory; elastic properties; pressure effects; acoustic properties;

D O I：

暂无

中图分类号：

O551.3 [物质的热性质];

学科分类号：

0702 ;

摘要：

Under high pressure, the long believed single-phase material CaB6 was latterly discovered to have a new phase tI56. Based on the density-functional theory, the pressure effects on the structural and elastic properties of CaB6 are obtained. The calculated bulk, shear, and Young’s moduli of the recently synthesized high pressure phase tI56-CaB6 are larger than those of the low pressure phase. Moreover, the high pressure phase of CaB6 has ductile behaviors, and its ductility increases with the increase of pressure. On the contrary, the calculated results indicate that the low pressure phase of CaB6 is brittle. The calculated Debye temperature indicates that the thermal conductivity of CaB6 is not very good. Furthermore, based on the Christoffel equation, the slowness surface of the acoustic waves is obtained.

引用

页码：424 / 429

页数：6