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

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【作者】 陈东陈敬东赵丽华王春雷余本海施德恒

【Author】 Chen Dong a) , Chen Jing-Dong a)b) , Zhao Li-Hua a) , Wang Chun-Lei a) , Yu Ben-Hai a) , and Shi De-Heng 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

【机构】 College of Physics and Electronic Engineering, Xinyang Normal UniversityCollege of Physics and Information Engineering, Henan Normal University

【摘要】 This paper investigates the equilibrium lattice parameters, heat capacity, thermal expansion coefficient, bulk modulus and its pressure derivative of LaNi 5 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 C v and thermal expansion α at various temperatures are also analysed. Finally, the Debye temperatures of LaNi 5 at different pressures are successfully obtained. The calculated results are in excellent agreement with the experimental data.

【Abstract】 This paper investigates the equilibrium lattice parameters, heat capacity, thermal expansion coefficient, bulk modulus and its pressure derivative of LaNi 5 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 C v and thermal expansion α at various temperatures are also analysed. Finally, the Debye temperatures of LaNi 5 at different pressures are successfully obtained. The calculated results are in excellent agreement with the experimental data.

【基金】 supported by the National Natural Science Foundation of China (Grant No 60777012);the Program for Science &Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT008)
  • 【文献出处】 Chinese Physics B ,中国物理B , 编辑部邮箱 ,2009年02期
  • 【分类号】O482.1
  • 【下载频次】19
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