High-pressure physical properties of magnesium silicate post-perovskite from ab initio calculations

Bulletin of materials science

Cai-Rong Zhang²  Jian-Bu Hu³  Xiao-Wei Sun¹  Qi-Feng Chen³  Ling-Cang Cai³  Zi-Jiang Liu⁴ 

[1] School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China$$School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, ChinaSchool of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China$$;State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Lanzhou University of Technology, Lanzhou 730050, China$$State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Lanzhou University of Technology, Lanzhou 730050, ChinaState Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Lanzhou University of Technology, Lanzhou 730050, China$$;Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Academy of Engineering Physics, PO Box 919-102, Mianyang 621900, China$$Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Academy of Engineering Physics, PO Box 919-102, Mianyang 621900, ChinaLaboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Academy of Engineering Physics, PO Box 919-102, Mianyang 621900, China$$;Department of Physics, Lanzhou City University, Lanzhou 730070, China$$School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China$$Department of Physics, Lanzhou City University, Lanzhou 730070, ChinaDepartment of Physics, Lanzhou City University, Lanzhou 730070, China$$School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China$$School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, ChinaDepartment of Physics, Lanzhou City University, Lanzhou 730070, China$$School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China$$

关键词: Thermodynamic properties;    elastic properties;    MgSiO3 post-perovskite.;   

DOI  :  

学科分类：材料工程

来源: Indian Academy of Sciences

【 摘 要 】

The structure, thermodynamic and elastic properties of magnesium silicate (MgSiO₃) post-perovskite at high pressure are investigated with quasi-harmonic Debye model and ab initio method based on the density functional theory (DFT). The calculated structural parameters of MgSiO₃ post-perovskite are consistent with the available experimental results and the recent theoretical results. The Debye temperature, heat capacity and thermal expansion coefficient at high pressures and temperatures are predicted using the quasi-harmonic Debye model. The elastic constants are calculated using stressâ€�?�strain relations. A complete elastic tensor of MgSiO₃ post-perovskite is determined in the wide pressure range. The calculated elastic anisotropic factors and directional bulk modulus show that MgSiO₃ post-perovskite possesses high elastic anisotropy.

【 授权许可】

Unknown