中国物理B ›› 2009, Vol. 18 ›› Issue (2): 738-743.doi: 10.1088/1674-1056/18/2/054
陈东1, 赵丽华1, 王春雷1, 余本海1, 施德恒1, 陈敬东2
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)
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.
中图分类号: (Elasticity)