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)
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
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.
Received: 18 May 2008
Revised: 11 August 2008
Accepted manuscript online:
(Statistical mechanics of lattice vibrations and displacive phase transitions)
Fund: 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).
Cite this article:
Chen Dong(陈东), Chen Jing-Dong(陈敬东), Zhao Li-Hua(赵丽华), Wang Chun-Lei(王春雷), Yu Ben-Hai(余本海), and Shi De-Heng(施德恒) First-principles calculations of elasticity and thermodynamic properties of LaNi5 crystal under pressure 2009 Chin. Phys. B 18 738
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