Molecular Dynamics Calculation of Critical Point of Nickel

Abstract

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.