Zi-jiang Liu, Xin-lu Cheng, Fang-pei Zhang, Xiang-dong Yang, Yuan Guo. Simulated Equations of State of MgSiO3 Perovskite[J]. Chinese Journal of Chemical Physics , 2006, 19(1): 65-68. doi: 10.1360/cjcp2006.19(1).65.4
Citation: Zi-jiang Liu, Xin-lu Cheng, Fang-pei Zhang, Xiang-dong Yang, Yuan Guo. Simulated Equations of State of MgSiO3 Perovskite[J]. Chinese Journal of Chemical Physics , 2006, 19(1): 65-68. doi: 10.1360/cjcp2006.19(1).65.4

Simulated Equations of State of MgSiO3 Perovskite

doi: 10.1360/cjcp2006.19(1).65.4
Funds:  National Natural Science Foundation of China (NSFC No. 10274055), the Natural Science Foundation of Gansu Province of China (No. 3ZS051-A25-027) and the Natural Science Foundation of Education Department of Gansu Province of China (No. 0410-01).
  • Received Date: 2004-12-31
  • The equation of state of MgSiO3 perovskite under high pressure and high temperature is simulated using the molecular dynamics method. It was found that the molecular dynamics simulation is very successful in accurately reproducing the measured molar volumes of MgSiO3 perovskite over a wide range of temperatures and pressures. The simulated equation of state of MgSiO3 perovskite matched experimental data at up to 140GPa at 300 K, as well as the fitting data of others and results from the first-principles simulation based on the local density approximation. The simulated equations of state of MgSiO3 perovskite at higher temperatures and higher pressures also correspond to the other calculations. In addition, the volume compression data of MgSiO3 perovskite is simulated up to 120 GPa at 300, 900, 2000 and 3000 K, respectively.
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Simulated Equations of State of MgSiO3 Perovskite

doi: 10.1360/cjcp2006.19(1).65.4
Funds:  National Natural Science Foundation of China (NSFC No. 10274055), the Natural Science Foundation of Gansu Province of China (No. 3ZS051-A25-027) and the Natural Science Foundation of Education Department of Gansu Province of China (No. 0410-01).

Abstract: The equation of state of MgSiO3 perovskite under high pressure and high temperature is simulated using the molecular dynamics method. It was found that the molecular dynamics simulation is very successful in accurately reproducing the measured molar volumes of MgSiO3 perovskite over a wide range of temperatures and pressures. The simulated equation of state of MgSiO3 perovskite matched experimental data at up to 140GPa at 300 K, as well as the fitting data of others and results from the first-principles simulation based on the local density approximation. The simulated equations of state of MgSiO3 perovskite at higher temperatures and higher pressures also correspond to the other calculations. In addition, the volume compression data of MgSiO3 perovskite is simulated up to 120 GPa at 300, 900, 2000 and 3000 K, respectively.

Zi-jiang Liu, Xin-lu Cheng, Fang-pei Zhang, Xiang-dong Yang, Yuan Guo. Simulated Equations of State of MgSiO3 Perovskite[J]. Chinese Journal of Chemical Physics , 2006, 19(1): 65-68. doi: 10.1360/cjcp2006.19(1).65.4
Citation: Zi-jiang Liu, Xin-lu Cheng, Fang-pei Zhang, Xiang-dong Yang, Yuan Guo. Simulated Equations of State of MgSiO3 Perovskite[J]. Chinese Journal of Chemical Physics , 2006, 19(1): 65-68. doi: 10.1360/cjcp2006.19(1).65.4

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