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High-pressure physical properties of magnesium silicate post-perovskite from ab initio calculations
Zi-Jiang Liu Xiao-Wei Sun Cai-Rong Zhang Jian-Bu Hu Ling-Cang Cai Qi-Feng Chen
Volume 35 Issue 4 August 2012 pp 665-672
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Keywords
Thermodynamic properties ;elastic properties ;MgSiO3 post-perovskite. -
Abstract
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 stress–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.
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Author Affiliations
Zi-Jiang Liu1 2 Xiao-Wei Sun2 Cai-Rong Zhang3 Jian-Bu Hu4 Ling-Cang Cai4 Qi-Feng Chen4
- Department of Physics, Lanzhou City University, Lanzhou 730070, China
- School 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
- Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Academy of Engineering Physics, PO Box 919-102, Mianyang 621900, China
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Dates
- Published
- August 2012
- Manuscript received
- 1 May 2011
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