Melting Property of Mo at High Pressure from Molecular Dynamics Simulation

Ab initio calculations are performed on Mo to investigate the structure at zero Kelvin, indicating that Mo is stable in a bcc phase up to the pressure of at least 500 GPa. Ab initio molecular dynamics simulations are also performed on Mo to reveal the melting property under high pressure. An NVT (N, number of particles; T, temperature) ensemble at five volumes (V=0.015 48, 0.012 19, 0.010 98, 0.009 84, and 0.009 10 nm3/atom) and N=128 atoms arranged initially in an ideal bcc lattice are used in the simulations. The obtained melting curve is located above the one determined in diamond anvil cell experiments. Change of the initial arrangement to fcc phase leads to the decreasing of melting temperature and approaching of melting curve to that from laser-heating diamond anvil cell experiments. It is possibly revealed that the Mo melt under high pressure is similar to fcc rather than bcc structure at ambient conditions.