Abstract
Shell-model molecular dynamics simulation has been performed to investigate the melting of the major Earth-forming mineral CaO at elevated temperatures and high pressures, based on thermal instability analysis. The interatomic potential is taken to be the sum of effective pair-wise additive Coulomb, van der Waals attraction, and repulsive interactions. It is shown that the simulated molar volume of CaO is successful in reproducing recent experimental data and our DFT-GGA calculations up to the core–mantle boundary pressure of 135 GPa. The pressure dependence of the simulated high pressure melting temperature of CaO is in good agreement with the results obtained from the Lindemann melting equation at a pressure of below 7 GPa. The extrapolated melting temperatures are in good agreement with the results obtained from Wang’s empirical model up to 60 GPa. The predicted high pressure melting curve, being very steep at lower pressures, rapidly flattens on increasing pressure. The thermodynamic properties of the rocksalt phase of CaO are summarized in the 0–135 GPa pressure range and for temperatures up to 9300 K.
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