Characterisation of the high-pressure structural transition and elastic properties in boron arsenic

被引：1
|
作者：
吕兵 [1 ,2 ]
令狐荣锋 [1 ,2 ]
易勇 [3 ]
杨向东 [1 ]
机构：
[1] Institute of Atomic and Molecular Physics,Sichuan University
[2] School of Physics and Electronic Science,Guizhou Normal University
[3] School of Materials Science and Engineering,Southwest University of Science and Technology
来源：
Chinese Physics B | 2010年 / 19卷 / 07期
基金：
高等学校博士学科点专项科研基金; 中国国家自然科学基金;
关键词：
phase transition; elastic properties; generalised gradient approximation; boron arsenic;
D O I：
暂无
中图分类号：
O521.2 [];
学科分类号：
070205 ;
摘要：
This paper carries out the First principles calculation of the crystal structures (zinc blende (B3) and rocksalt (B1)) and phase transition of boron arsenic (BAs) based on the density-functional theory.Using the relation between enthalpy and pressure,it finds that the transition phase from the B3 structural to the B1 structural occurs at the pressure of 113.42GPa.Then the elastic constants C 11,C 12,C 44,bulk modulus,shear modulus,Young modulus,anisotropy factor,Kleinman parameter and Poisson ratio are discussed in detail for two polymorphs of BAs.The results of the structural parameters and elastic properties in B3 structure are in good agreement with the available theoretical and experimental values.
引用
收藏
页码：434 / 440
页数：7
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