Thermodynamics and structural properties of CaO: A molecular dynamics simulation study.

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 gives a good representation of pure CaO in the liquid and solid states as compared to available experimental data and density functional theory calculations. Consistency of the predicted results obtained for CaO with the data available in commercial thermodynamic databases and experimental values in the literature is discussed. The present methodology and theoretical results provide a new accurate basis for calculations of thermodynamic properties in a temperature range that is hardly accessible by experiments.