Four potentials of molybdenum are evaluated for the ability to reasonably reproduce the properties including the vacancy formation energy, thermal expansion, equation of state, and phase stability. Adopting the Gaussian approximation potential, melting points with different vacancy concentrations are investigated at high pressure. The effect of vacancies on melting points is limited. The melting curve with the vacancy concentration of 0.05 is slightly below the calculated results for the perfect crystal, while it still remains consistent with shock melting points.
Nan Hu (Thu,) studied this question.