First-principles calculations of elasticity and thermodynamic properties of LaNi5 crystal under pressure

被引：15

作者：

College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China ^{[1
]}

不详 ^{[2
]}

机构：

[1] College of Physics and Electronic Engineering, Xinyang Normal University

[2] College of Physics and Information Engineering, Henan Normal University

来源：

Chin. Phys. | 2009年 / 2卷 / 738-743期

关键词：

Debye temperature; Hydrogen storage; LaNi [!sub]5[!/sub; Thermodynamic properties;

D O I：

10.1088/1674-1056/18/2/054

中图分类号：

学科分类号：

摘要：

This paper investigates the equilibrium lattice parameters, heat capacity, thermal expansion coefficient, bulk modulus and its pressure derivative of LaNi5 crystal by using the first-principles plane-wave pseudopotential method in the GGA-PBE generalized gradient approximation as well as the quasi-harmonic Debye model. The dependences of bulk modulus on temperature and on pressure are investigated. For the first time it analyses the relationships between bulk modulus B and temperature T up to 1000 K, the relationship between bulk modulus B and pressure at different temperatures are worked out. The pressure dependences of heat capacity Cv and thermal expansion α at various temperatures are also analysed. Finally, the Debye temperatures of LaNi5 at different pressures are successfully obtained. The calculated results are in excellent agreement with the experimental data. © 2009 Chin. Phys. Soc. and IOP Publishing Ltd.

引用

页码：738 / 743

页数：5

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