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Article Dans Une Revue Journal of Chemical Physics Année : 2020

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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Dates et versions

hal-03020747 , version 1 (24-11-2020)

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Cecilia M.S. Alvares, Guillaume Deffrennes, Alexander Pisch, Noel Jakse. Thermodynamics and structural properties of CaO: A molecular dynamics simulation study. Journal of Chemical Physics, 2020, ⟨10.1063/1.5141841⟩. ⟨hal-03020747⟩
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