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Elastic Tensor and Thermodynamic Property of Magnesium Silicate Perovskite from First-principles Calculations
Zi-jiang Liu*1,2, Xiao-wei Sun2, Cai-rong Zhang3, Jian-bo Hu4, Ting Song2, Jian-hong Qi1
1.Department of Physics, Lanzhou City University, Lanzhou 730070, China;2.School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China;3.Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, China;4.Materials and Structures Laboratory, Tokyo Institute of Technology, Yokohama 226-8503, Japan
Abstract:
The thermodynamic and elastic properties of magnesium silicate (MgSiO3) perovskite at high pressure are investigated with the quasi-harmonic Debye model and the first-principles method based on the density functional theory. The obtained equation of state is consis-tent with the available experimental data. The heat capacity and the thermal expansion coefficient agree with the observed values and other calculations at high pressures and tem-peratures. The elastic constants are calculated using the finite strain method. A complete elastic tensor of MgSiO3 perovskite is determined in the wide pressure range. The geo-logically important quantities: Young's modulus, Poisson's ratio, Debye temperature, and crystal anisotropy, are derived from the calculated data.
Key words:  Thermodynamic property, Elastic property, MgSiO3 perovskite
FundProject:
硅酸镁钙钛矿弹性及热力学特性的第一性原理计算
刘子江*1,2, 孙小伟2, 张材荣3, 胡建波4, 宋婷2, 祁建宏1
1.兰州城市学院物理系,兰州730070;2.兰州交通大学数理学院,兰州730070;3.兰州理工大学应用物理系,兰州730050;4.东京工业大学材料和结构实验室,R3-10,4259,横滨 226-8503
摘要:
基于密度泛函理论的第一性原理计算,结合准谐德拜模型研究了高压下硅酸镁钙钛矿的弹性及热力学特性. 计算得到的物态方程数据、热容、热膨胀系数等在宽广的温度和压力范围与实验结果及其他理论计算结果吻合. 根据有限应变理论计算了硅酸镁钙钛矿的弹性常数,并讨论了杨氏模量、泊松比、德拜温度、晶体各向异性随压力的变化.
关键词:  热力学特性,弹性特性,硅酸镁钙钛矿
DOI:10.1088/1674-0068/24/06/703-710
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