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

作　　者：吕兵 令狐荣锋 易勇 杨向东 

机构地区：[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

出　　处：《Chinese Physics B》2010年第7期430-436,共7页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant Nos. 10974139 and 10964002);the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20050610010);the Science-Technology Foundation of Guizhou Province of China (Grant Nos. [2009]2066 and [2009]06);the project of Aiding Elites’ Research Condition of Guizhou Province of China (Grant No. TZJF-2008-42)

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 B] structural occurs at the pressure of l13.42GPa. Then the elastic constants Cll, C12, C44, 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.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 B] structural occurs at the pressure of l13.42GPa. Then the elastic constants Cll, C12, C44, 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.

关 键 词：phase transition elastic properties generalised gradient approximation boron arsenic 

分 类 号：O521.2[理学—高压高温物理]