Solid−Liquid Interfacial Energy and Melting Properties of Nickel under Pressure from Molecular Dynamics

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• 作者：Fen Luo ; Xiang-Rong Chen ; Ling-Cang Cai ; Guang-Fu Ji
• 刊名：Journal of Chemical & Engineering Data
• 出版年：2010
• 出版时间：November 11, 2010
• 年：2010
• 卷：55
• 期：11
• 页码：5149-5155
• 全文大小：266K
• 年卷期：v.55,no.11(November 11, 2010)
• ISSN：1520-5134

文摘

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.