| 硅酸镁钙钛矿弹性及热力学特性的第一性原理计算 |
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| 引用本文： | 刘子江,孙小伟,张材荣,胡建波,宋婷,祁建宏.硅酸镁钙钛矿弹性及热力学特性的第一性原理计算[J].化学物理学报,2011,24(6):703-710. |
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| 作者姓名： | 刘子江 孙小伟 张材荣 胡建波 宋婷 祁建宏 |
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| 作者单位： | 兰州城市学院物理系，兰州730070；兰州交通大学数理学院，兰州730070;兰州交通大学数理学院，兰州730070;兰州理工大学应用物理系，兰州730050;东京工业大学材料和结构实验室，R3-10，4259，横滨 226-8503;兰州交通大学数理学院，兰州730070;兰州城市学院物理系，兰州730070 |
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| 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.
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| 关 键 词： | 热力学特性，弹性特性，硅酸镁钙钛矿 |
| 收稿时间： | 2011/6/25 0:00:00 |
Elastic Tensor and Thermodynamic Property of Magnesium Silicate Perovskite from First-principles Calculations |
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| Zi-jiang Liu,Xiao-wei Sun,Cai-rong Zhang,Jian-bo Hu,Ting Song and Jian-hong Qi.Elastic Tensor and Thermodynamic Property of Magnesium Silicate Perovskite from First-principles Calculations[J].Chinese Journal of Chemical Physics,2011,24(6):703-710. |
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| Authors: | Zi-jiang Liu Xiao-wei Sun Cai-rong Zhang Jian-bo Hu Ting Song and Jian-hong Qi |
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| 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. |
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| Keywords: | Thermodynamic property Elastic property MgSiO3 perovskite |
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