First-Principles Calculations of Elastic Properties of Cubic Ni2MnGa  

作　　者：陈东 肖启敏 赵英路 余本海 王春雷 施德恒 

机构地区：[1]College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000 [2]Department of Foundation, The First Aeronautical College of Air Force, Xinyang 464000 [3]College of Physics and Electronic Engineering, Ludong University, Yantai 264025

出　　处：《Chinese Physics Letters》2009年第1期205-208,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant No 60777012, and the Programme for Science and Technology Innovation Talents in Universities of Henan Province under Grant No 2008HASTIT008.

摘　　要：Dependence of bulk modulus on both pressure and temperature, the elastic constants Cij and the pressure and temperature dependence of normalized volume V/Vo of cubic Ni2MnGa alloy are successfully obtained using the first-principles plane-wave pseudopotential （PW-PP） method as well as the quasi-harmonic Debye model. We analyse the relationship between bulk modulus and temperature up to 800 K and obtain the relationships between bulk modulus B and pressures at different temperatures. It is found that the bulk modulus B increases monotonically with increasing pressure. Moreover, the temperature dependences of the Debye temperature are also analysed. The calculated results are in agreement with the available experimental data and the previous theoreticM results.Dependence of bulk modulus on both pressure and temperature, the elastic constants Cij and the pressure and temperature dependence of normalized volume V/Vo of cubic Ni2MnGa alloy are successfully obtained using the first-principles plane-wave pseudopotential （PW-PP） method as well as the quasi-harmonic Debye model. We analyse the relationship between bulk modulus and temperature up to 800 K and obtain the relationships between bulk modulus B and pressures at different temperatures. It is found that the bulk modulus B increases monotonically with increasing pressure. Moreover, the temperature dependences of the Debye temperature are also analysed. The calculated results are in agreement with the available experimental data and the previous theoreticM results.

分 类 号：O614[理学—无机化学] TG13[理学—化学]