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
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

Elastic Tensor and Thermodynamic Property of Magnesium Silicate Perovskite from First-principles Calculations

doi: 10.1088/1674-0068/24/06/703-710
Funds:  This work was supported by the National Natu-ral Science Foundation of China (No.11064007 and No.11164013), the Natural Science Foundation of Gansu Province of China (No.1014RJZA046), the Pro-gram for New Century Excellent Talents in University, and the Key Project of Chinese Ministry of Education (No.209127).
  • Received Date: 2011-06-25
  • 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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Elastic Tensor and Thermodynamic Property of Magnesium Silicate Perovskite from First-principles Calculations

doi: 10.1088/1674-0068/24/06/703-710
Funds:  This work was supported by the National Natu-ral Science Foundation of China (No.11064007 and No.11164013), the Natural Science Foundation of Gansu Province of China (No.1014RJZA046), the Pro-gram for New Century Excellent Talents in University, and the Key Project of Chinese Ministry of Education (No.209127).

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.

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
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

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