Theoretical study on melting properties and structures of Mo under high pressure

Abstract:

In this work, the melting properties of Mo under high temperature and high pressure are studied by using the molecular dynamics simulations with embedded atom potential. We analyze the melting curves of Mo in detail and give the temperature-pressure equation. The isothermal compression curve and isobaric curve are computed at the same time. We obtain that the equilibrium temperature at atmospheric pressure is 2695K, which is in good agreement with experimental data. We also studied the structure change of Mo in the melting process through the radial distribution function and the HA index.