Abstract
We carried out molecular dynamics (MD) simulations with the quantum-corrected Sutton−Chen (Q-SC) potential to compute the thermal equation of state (EOS), the solid−liquid interfacial energy, and melting properties of nickel. We simulate the melting with two methods, the hysteresis (one-phase) approach and the solid−liquid coexistence (two-phase) approach. These methods strongly reduced the overheating, and their results are in the close proximity over a large range of pressure. The melting temperature at ambient pressure is in accordance with the diamond anvil cell (DAC) experiment values. With a superheating and undercooling method, solid−liquid interfacial energy as a function of pressure is exhibited. Moreover, the thermal EOS has been investigated, and the linear thermal expansivity as a function of temperature has also been obtained successfully.
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