中国物理B ›› 2009, Vol. 18 ›› Issue (2): 738-743.doi: 10.1088/1674-1056/18/2/054

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

陈东1, 赵丽华1, 王春雷1, 余本海1, 施德恒1, 陈敬东2   

  1. (1)College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China; (2)College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China;College of Physics and Information Engineering, Henan Normal University, Xinxiang 453002, China
  • 收稿日期:2008-05-18 修回日期:2008-08-11 出版日期:2009-02-20 发布日期:2009-02-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 60777012) and the Program for Science & Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT008).

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

Chen Dong(陈东)a)†, Chen Jing-Dong(陈敬东)a)b), Zhao Li-Hua(赵丽华)a), Wang Chun-Lei(王春雷)a), Yu Ben-Hai(余本海)a), and Shi De-Heng(施德恒)a)   

  1. a College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China; b College of Physics and Information Engineering, Henan Normal University, Xinxiang 453002, China
  • Received:2008-05-18 Revised:2008-08-11 Online:2009-02-20 Published:2009-02-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 60777012) and the Program for Science & Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT008).

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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 1000K, 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.

关键词: hydrogen storage, Debye temperature, thermodynamic properties, LaNi5

Abstract: 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 1000K, 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.

Key words: hydrogen storage, Debye temperature, thermodynamic properties, LaNi5

中图分类号:  (Elasticity)

  • 62.20.D-
65.40.De (Thermal expansion; thermomechanical effects) 65.40.Ba (Heat capacity) 71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 71.20.Lp (Intermetallic compounds) 63.70.+h (Statistical mechanics of lattice vibrations and displacive phase transitions)