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)
aCollege of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China; b College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China
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.
Received: 26 July 2008
Revised: 10 September 2008
Accepted manuscript online:
Fund: 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
Cite this article:
Xu Guo-Liang(徐国亮), Chen Jing-Dong(陈敬东), Chen Dong(陈东), Ma Jian-Zhong(马建忠), Yu Ben-Hai(余本海), and Shi De-Heng(施德恒) First-principles calculation of elastic and thermodynamic properties of Ni2MnGa Heusler alloy 2009 Chin. Phys. B 18 744
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