2006Chinese Journal of Chemical PhysicsRequires access

Molecular Dynamics Simulation of MgO Melting at High Pressure

Shou‐Yi Li, Zheng-lai Liu, Ya-Gong Nan, Zhirong Zhang

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Abstract

Molecular dynamics simulation was used to study the melting of MgO at high pressures. The melting temperature of MgO was accurately obtained at elevated temperature and high pressure after corrections based on the modern theory of melting. The calculated melting curve was compared with the available experimental data and other theoretical results at the pressure range of 0-135 GPa. The corrected melting temperature of MgO is in good agreement with the results from Lindemann melting equation and the two-phase simulated results below 15 GPa.

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What this paper is about

Molecular dynamics simulation was used to study the melting of MgO at high pressures. The melting temperature of MgO was accurately obtained at elevated temperature and high pressure after corrections based on the modern theory of melting. The calculated melting curve was compared with the available experimental data and other theoretical results at the pressure range of 0-135 GPa. The corrected melting temperature of MgO is in good agreement with the results from Lindemann melting equation and the two-phase simulated results below 15 GPa.

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Available abstract

Molecular dynamics simulation was used to study the melting of MgO at high pressures. The melting temperature of MgO was accurately obtained at elevated temperature and high pressure after corrections based on the modern theory of melting. The calculated melting curve was compared with the available experimental data and other theoretical results at the pressure range of 0-135 GPa. The corrected melting temperature of MgO is in good agreement with the results from Lindemann melting equation and the two-phase simulated results below 15 GPa.

Key concepts: Melting curve analysis, Molecular dynamics, Melting temperature, Thermodynamics, High pressure, Materials science, Phase (matter), Atmospheric temperature range

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