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Molecular Dynamics Calculation of Critical Point of Nickel

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The critical point of nickel and the phase diagram near the critical point are numerically evaluated using molecular dynamics (MD) computations. Thermodynamic states on the phase diagram are calculated for a homogeneous material at equilibrium states. Isothermal lines on p–v diagrams are constructed at temperatures below and above the critical temperature, and the liquid-gas coexistence lines and regimes are obtained. The critical point of nickel is obtained as T c =  9460± 20 K, ρ c =  2560± 100 kg· m−3, and p c =  1.08± 0.01 GPa. The method used in this work can be used to estimate thermodynamic properties of other materials at high temperature/pressure.

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Authors and Affiliations

  1. School of Mechanical Engineering, Purdue University, West Lafayette, Indiana, 47907, U.S.A

    Changrui Cheng & Xianfan Xu

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  1. Changrui Cheng
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  2. Xianfan Xu
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Correspondence to Xianfan Xu.

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Cheng, C., Xu, X. Molecular Dynamics Calculation of Critical Point of Nickel. Int J Thermophys 28, 9–19 (2007). https://doi.org/10.1007/s10765-006-0137-z

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  • DOI: https://doi.org/10.1007/s10765-006-0137-z

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