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

被引：18

作者：

College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China ^{[1
]}

不详 ^{[2
]}

机构：

[1] College of Physics and Information Engineering, Henan Normal University

[2] College of Physics and Electronic Engineering, Xinyang Normal University

来源：

Chin. Phys. | 2009年 / 2卷 / 744-748期

关键词：

Debye temperature; Ni [!sub]2[!/sub]MnGa; Shape memory alloy; Thermodynamic properties;

D O I：

10.1088/1674-1056/18/2/055

中图分类号：

学科分类号：

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 Ni 2MnGa is determined from the non-equilibrium Gibbs function. Our calculated results are in excellent agreement with the experimental data. © 2009 Chin. Phys. Soc. and IOP Publishing Ltd.

引用

页码：744 / 748

页数：4

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