Thermodynamics and structural properties of CaO: A molecular dynamics simulation study
Résumé
A detailed theoretical study of CaO in the solid and liquid states by means of combined classical and ab initio molecular dynamics simulations is presented. Evolution of the specific heat capacity at constant pressure as a function of temperature is studied and the melting temperature and enthalpy of fusion are determined. It is shown that an empirical Born-Mayer-Huggins potential
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