Modification of the Statistical Moment Method for the High-Pressure Melting Curve by the Inclusion of Thermal Vacancies (2005.06697v1)

Abstract: Melting behaviors of defective crystals under extreme conditions are theoretically investigated using the statistical moment method. In our theoretical model, heating processes cause missing atoms or vacancies in crystal structures via dislocating them from their equilibrium positions. The coordination number of some atoms is assumed to be removed by one unit and the defect depends on temperature and external pressure. We formulate analytical expressions to directly connect the equilibrium vacancy concentration, the elastic modulus, and the melting temperature. Numerical calculations are carried out for six transition metals including Cu, Ag, Au, Mo, Ta, and W up to 400 GPa. The obtained results show that vacancies strongly drive the melting transition. Ignoring the vacancy formation leads to incorrect predictions of the melting point. The good agreement between our numerical data and prior experimental works validates the accuracy of our approach.