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[subscript 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[subscript m]=2010±35 K, to be compared to the experimental value of 1726 K. The cluster extrapolation method, however, gives a 325° higher value of T[subscript m]=2335 K. This remarkable result is shown to be due to a barrier for melting, which is associated with a nonwetting behavior.