Diffusion process in mineral by computer simulation

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To elucidate the diffusion process in mineral, we estimated the vacancy formation energy and the activation energy for vacancy migration by Density Functional Theory (DFT) simulation and simulated the vacancy migration behavior by molecular dynamics (MD) simulation. The DFT results for periclase (MgO) indicate that although the coupled vacancy, which is coupled between Mg and O vacancies, had the smallest value of vacancy formation energy, Schottky vacancies had the most vacancy density. Furthermore, MD simulation showed that the vacancy migration behavior at high temperature was different from low temperature.