Elastic Tensor and Thermodynamic Property of Magnesium Silicate Perovskite from First-principles Calculations
- Received Date: 2011-06-25
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.
|Citation:||Zi-jiang Liu, Xiao-wei Sun, Cai-rong Zhang, Jian-bo Hu, Ting Song, 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. doi: 10.1088/1674-0068/24/06/703-710|