材料科学
德拜模型
热力学
体积模量
萤石
静水压力
密度泛函理论
各向异性
弹性模量
凝聚态物理
计算化学
物理
化学
量子力学
冶金
作者
Yong Liu,Wen‐Cheng Hu,Dejiang Li,Xiaoqin Zeng,Cheng Xu
出处
期刊:Physica Scripta
[IOP Publishing]
日期:2013-09-10
卷期号:88 (4): 045302-045302
被引量:23
标识
DOI:10.1088/0031-8949/88/04/045302
摘要
Using first-principles calculations based on density functional theory, the structural, electronic and thermodynamic properties of Mg2Sn in anti-fluorite structure under hydrostatic pressure are investigated. Our results for the equilibrium structural parameters are consistent with the previous experimental and theoretical data. The dependences of elastic constants, polycrystalline elastic moduli, Poisson's ratio and the anisotropy factor on pressure have been investigated. It is found that pressure has a significant effect on elastic properties due to variations in interatomic distances. In addition, the variations in density of states with applied pressure are determined to reveal the bonding characteristics. Finally, the dependences of bulk modulus and thermodynamic properties of Mg2Sn on pressure and temperature are investigated with the quasi-harmonic Debye model, and the results of thermodynamic properties are consistent with the experimental report.
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