Properties of MgO at high pressures: Shell-model molecular dynamics simulation
Shell-model molecular dynamics (MD) simulation has been performed to investigate the
melting of the major Earth-forming mineral: periclase (MgO), at elevated temperatures and
high pressures, based on the thermal instability analysis. The interatomic potential is taken
to be the sum of pair-wise additive Coulomb, van der Waals attraction, and repulsive
interactions. The MD simulation with selected Lewis–Catlow (LC) potential parameters is
found to be very successful in describing the melting behavior for MgO, by taking account of …
melting of the major Earth-forming mineral: periclase (MgO), at elevated temperatures and
high pressures, based on the thermal instability analysis. The interatomic potential is taken
to be the sum of pair-wise additive Coulomb, van der Waals attraction, and repulsive
interactions. The MD simulation with selected Lewis–Catlow (LC) potential parameters is
found to be very successful in describing the melting behavior for MgO, by taking account of …
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