First-Principles Calculations of Elastic Properties of LaNi5 Compound  

作　　者：陈东 徐国亮 张新伟 赵英路 余本海 施德恒 

机构地区：[1]College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000 [2]College of Physics and Information Engineering, Henan Normal University, Xinxiang 453002 [3]College of Physics and Electronic Engineering, Ludong University, Yantai 264025

出　　处：《Chinese Physics Letters》2008年第8期2950-2953,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 Program for Science and Technology Innovation Talents in Universities of Henan Province under Grant No 2008HASTIT008.

摘　　要：The equilibrium lattice constants, temperature dependence of bulk modulus, the pressure dependence of the normalized volume V/V0, elastic constants Cij and bulk modulus of LaNi5 crystal are obtained using the firstprincipies piane-wave pseudopotential method in the GGA-PBE generalized gradient approximation as well as the quasi-harmonic Debye model. We analyse the relationship between bulk modulus and temperature up to 2000 K and obtain the relationship between bulk modulus B and pressure at diFFerent temperatures. It is found that the bulk modulus B increases monotonously with increasing pressure. Moreover, the pressure dependences of Debye temperatures and the pressure derivatives of lattice constants are also successfully obtained. The calculated results are in agreement with the experimental data and the other theoretical results.The equilibrium lattice constants, temperature dependence of bulk modulus, the pressure dependence of the normalized volume V/V0, elastic constants Cij and bulk modulus of LaNi5 crystal are obtained using the firstprincipies piane-wave pseudopotential method in the GGA-PBE generalized gradient approximation as well as the quasi-harmonic Debye model. We analyse the relationship between bulk modulus and temperature up to 2000 K and obtain the relationship between bulk modulus B and pressure at diFFerent temperatures. It is found that the bulk modulus B increases monotonously with increasing pressure. Moreover, the pressure dependences of Debye temperatures and the pressure derivatives of lattice constants are also successfully obtained. The calculated results are in agreement with the experimental data and the other theoretical results.

关 键 词：the power-law exponents precipitation durative abrupt precipitation change 

分 类 号：O302[理学—力学]