1. Oganov, A.R., Brodholt, J.P., Price, G.D.: Ab Initio Elasticity and Thermal Equation of State of MgSiO3 Perovskite. Earth Planet. Sci. Lett. 184, 555–560 (2001)

   Article  Google Scholar 

2. Fiquet, G., Dewaele, A., Andrault, D., Kunz, M.: Thermoelastic Properties and Crystal Structure of MgSiO3 Perovskite at Lower Mantle Pressure and Temperature Conditions. Geophys. Res. Lett. 27, 21–24 (2000)

   Article  Google Scholar 

3. Shim, S.H., Duffy, T.S., Shen, G.Y.: Stability and Structure of MgSiO3 Perovskite to 2300-Kilometer Depth in Earth’s Mantle. Science 293, 2437–2440 (2001)

   Article  Google Scholar 

4. Liu, Z.J., Cheng, X.L., Yang, X.D., Zhang, H., Cai, L.C.: Molecular Dynamics of MgSiO3 Perovskite Melting. Chin. Phys. 15, 224–228 (2006)

   Article  Google Scholar 

5. Liu, Z.J., Sun, X.W., Yang, X.D., Cheng, X.L., Guo, Y.D.: Simulation of Melting Behavior of The MgSiO3 Perovskite under Lower Mantle Conditions. Chin. J. Chem. Phys. 19, 311–314 (2006)

   Article  Google Scholar 

6. Gu, T.K., Qi, Y.H., Qin, Y.J.: Molecular Dynamics Simulations of Solidification of Liquid NiAl. Chin. J. Chem. Phys. 16, 385–389 (2003)

   Google Scholar 

7. Liu, Z.J., Cheng, X.L., Chen, X.R., Zhang, F.P.: Molecular Dynamics Simulations for Melting Temperatures of CaF2. Chin. J. Chem. Phys. 18, 193–196 (2005)

   Google Scholar 

8. Liu, Z.J., Cheng, X.L., Zhang, F.P.: Simulated Equations of State of MgSiO3 Perovskite. Chin. J. Chem. Phys. 19, 65–68 (2006)

   Article  Google Scholar 

9. Hoover, W.G.: Canonical Dynamics: Equilibrium phase-space distributions. Phys. Rev. A. 31, 1695–1697 (1985)

   Article  Google Scholar 

10. Catlow, C.R.A.: Mott–Littleton Calculations in Solid-State Chemistry and Physics. J. Chem. Soc. Faraday Trans. 85(2), 335–340 (1989)

    Article  Google Scholar 

11. Belonoshko, A.B.: Molecular Dynamics of MgSiO3 Perovskite at High Pressures: Equation of state, Structure, and Melting Transition. Geochim. Cosmochim. Atca. 58, 4039–4047 (1994)

    Article  Google Scholar 

12. Belonoshko, A.B., Dubrovinski, L.S.: Molecular Dynamics of NaCl (B1 and B2) and MgO (B1) Melting; Two-Phase Simulation. Am. Mineral. 81, 303–316 (1996)

    Google Scholar 

13. Kuklju, M.M.: Defects in Yttrium Aluminium Perovskite and Garnet Crystals: Atomistic Study. J. Phys.: Condens. Matter 12, 2953–2967 (2000)

    Google Scholar 

14. Kramer, G.J., Farragher, N.P., van Beest, B.W.H.: Interatomic Force Fields for Silicas, Aluminophosphates, and Zeolites: Derivation based Onab Initio Calculations. Phys. Rev. B. 43, 5068–5080 (1991)

    Article  Google Scholar 

15. Lewis, G.V., Catlow, C.R.A.: Potential Model for Ionic Oxides. J. Phys. C: Solid State Phys. 18, 1149–1161 (1985)

    Article  Google Scholar 

16. Pandey, R., Gale, J.D., Sampth, S.K., Recio, J.M.: Atomistic Simulation Study of Spinel Oxides: Zinc Aluminate and Zinc Gallate. J. Am. Ceram. Soc. 82, 3337–3341 (1999)

    Article  Google Scholar 

17. Bush, T.S., Gale, J.D., Catlow, C.R.A., Battle, P.D.: Self-Consistent Interatomic Potentials for The Simulation of Binary and Ternary Oxides. J. Mater. Chem. 4, 831–837 (1994)

    Article  Google Scholar 

18. Akaogi, M., Ito, E.: Heat Capacity of MgSiO3 Perovskite. Geophys. Res. Lett. 20, 105–108 (1993)

    Article  Google Scholar 

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