Characterisation of the high-pressure structural transition and elastic properties in boron arsenic |
| |
| Authors: | Lü Bing Linghu Rong-Feng Yi Yong Yang Xiang-Dong |
| |
| Affiliation: | Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001, China; School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang 621900, China |
| |
| Abstract: | 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 C11, 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. |
| |
| Keywords: | phase transition elastic properties generalised gradient approximation boron arsenic |
| 本文献已被 CNKI 维普 等数据库收录！ |
| 点击此处可从《中国物理 B》浏览原始摘要信息 |
|
点击此处可从《中国物理 B》下载免费的PDF全文 |
|
