Elasticity under pressure and thermal property of Mg2La from first-principles calculations

被引:0
作者
Xiao-feng Niu
Zhi-wei Huang
Lei Hu
Han Wang
Bao-jian Wang
机构
[1] Taiyuan University of Technology,College of Materials Science and Engineering
[2] Shanxi Key Laboratory of Advanced Magnesium-based Materials,undefined
[3] Southwest Technique and Engineering Institute,undefined
来源
Journal of Central South University | 2017年 / 24卷
关键词
first-principles; elastic properties; thermodynamics properties; electronic structure;
D O I
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中图分类号
学科分类号
摘要
The elastic properties, thermodynamic and electronic structures of Mg2La were investigated by using first-principles. The calculated results show that pressure affects the elastic constants of C11 more than that of C12 and C44. Specifically, higher pressure leads to greater bulk modulus (B), shear modulus (G), and elastic modulus (E). We predict B/G and anisotropy factor A based on the calculated elastic constants. The Debye temperature also increases with increasing pressure. Based on the quasi-harmonic Debye model, we examined the thermodynamic properties. These properties include the normalized volume (V/V0), bulk modulus (B), heat capacity (Cv), thermal expansion coefficient (α), and Debye temperature (Θ). Finally, the electronic structures associated with the density of states (DOS) and Mulliken population are analyzed.
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页码:1713 / 1719
页数:6
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