中国物理B ›› 2009, Vol. 18 ›› Issue (2): 744-748.doi: 10.1088/1674-1056/18/2/055

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First-principles calculation of elastic and thermodynamic properties of Ni2MnGa Heusler alloy

马建忠1, 陈敬东1, 陈东1, 余本海1, 徐国亮2, 施德恒3   

  1. (1)College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China; (2)College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China; (3)College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China;College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China
  • 收稿日期:2008-07-26 修回日期:2008-09-10 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), the Program for Science & Technology Innovation Talents in Universities of Henan Province of China (Grant No 2008HASTIT008), and the Science and Technology Foundati

First-principles calculation of elastic and thermodynamic properties of Ni2MnGa Heusler alloy

Xu Guo-Liang(徐国亮)a)†, Chen Jing-Dong(陈敬东)b), Chen Dong(陈东)b), Ma Jian-Zhong(马建忠)b), Yu Ben-Hai(余本海)b), and Shi De-Heng(施德恒)a)b)   

  1. a College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China; b College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China
  • Received:2008-07-26 Revised:2008-09-10 Online:2009-02-20 Published:2009-02-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 60777012), the Program for Science & Technology Innovation Talents in Universities of Henan Province of China (Grant No 2008HASTIT008), and the Science and Technology Foundati

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摘要： The equilibrium lattice parameter, heat capacity, thermal expansion coefficient and bulk modulus of Ni2MnGa Heusler alloy are successfully obtained using the first-principles plane-wave pseudopotential (PW-PP) method as well as the quasi-harmonic Debye model. We analyse the relationship between bulk modulus B and temperature T up to 800 K and obtain the relationship between bulk modulus B and pressure at different temperatures. It is found that the bulk modulus B increases monotonically with increasing pressure and decreases with increasing temperature. The pressure dependence of heat capacity Cv and thermal expansion α at various temperatures are also analysed. Finally, the Debye temperature of Ni2MnGa is determined from the non-equilibrium Gibbs function. Our calculated results are in excellent agreement with the experimental data.

关键词: shape memory alloy, Debye temperature, thermodynamic properties, Ni2MnGa

Abstract: The equilibrium lattice parameter, heat capacity, thermal expansion coefficient and bulk modulus of Ni2MnGa Heusler alloy are successfully obtained using the first-principles plane-wave pseudopotential (PW-PP) method as well as the quasi-harmonic Debye model. We analyse the relationship between bulk modulus B and temperature T up to 800 K and obtain the relationship between bulk modulus B and pressure at different temperatures. It is found that the bulk modulus B increases monotonically with increasing pressure and decreases with increasing temperature. The pressure dependence of heat capacity Cv  and thermal expansion $\alpha$ at various temperatures are also analysed. Finally, the Debye temperature of Ni2MnGa is determined from the non-equilibrium Gibbs function. Our calculated results are in excellent agreement with the experimental data.

Key words: shape memory alloy, Debye temperature, thermodynamic properties, Ni2MnGa

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.)) 63.70.+h (Statistical mechanics of lattice vibrations and displacive phase transitions) 71.15.Nc (Total energy and cohesive energy calculations)