Molecular dynamic study of the melting temperature in MgF2 with the fluorite structure

The melting temperature of MgF₂ with cubic fluorite structure has been calculated by the constant temperature and pressure molecular dynamics (MD) simulation using the well-tested effective pair-wise potentials, which consist of the Coulomb, dispersion, and repulsion interaction by varying temperature from 300 to 2500 K. It is found that the potential parameters for MgF₂ derived from ab initio periodic Hartree-Fock calculations are very successful in reproducing accurately the DFT-GGA combined with quasi-harmonic Debye model calculated volumes of the cubic fluorite-type MgF₂ over a wide range of temperature at room pressure. Our simulated melting temperature of cubic fluorite-type MgF₂ is very close to the actual melting temperature 1539 K. Meanwhile, the radial distribution functions of Mg-Mg, F-F, and Mg-F ion pairs near the melting temperature are investigated from the isobaric and isothermal ensemble.