Calculated elastic and thermal properties of MGO at high pressures and temperatures

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Abstract
Using the potential‐induced breathing model, we calculate the pressure and temperature dependence of the thermoelastic properties of MgO. These calculations represent the first attempt to obtain a consistent set of thermodynamic elastic moduli for an oxide from an ab initio model over a wide range of pressure and temperature. By assuming the quasi‐harmonic approximation for the free energies, we find excellent agreement between the temperature dependence of calculated elastic moduli and those obtained from experiments. Comparison of the calculated athermal and isothermal elastic moduli shows approximations using athermal values to be unreliable at high temperature. The elastic moduli for MgO are presented for pressures and temperatures appropriate for the lower mantle, a regime in which elastic moduli cannot be obtained by direct measurement.