Determination of the bulk melting temperature of nickel using Monte Carlo simulations: Inaccuracy of extrapolation from cluster melting temperatures

Abstract

We have determined the bulk melting temperature ${T}_{m}$ of nickel according to a recent interatomic interaction model via Monte Carlo simulation by two methods: extrapolation from cluster melting temperatures based on the Pavlov model (a variant of the Gibbs-Thompson model) and by calculation of the liquid and solid Gibbs free energies via thermodynamic integration. The result of the latter, which is the most reliable method, gives ${T}_{m}=2010\ifmmode\pm\else\textpm\fi{}35\text{ }\text{K}$, to be compared to the experimental value of 1726 K. The cluster extrapolation method, however, gives a $325\ifmmode^\circ\else\textdegree\fi{}$ higher value of ${T}_{m}=2335\text{ }\text{K}$. This remarkable result is shown to be due to a barrier for melting, which is associated with a nonwetting behavior.