Determination of the bulk melting temperature of nickel using Monte Carlo simulations : inaccuracy of extrapolation from cluster melting temperatures
Résumé
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 +/- 35 K, to be compared to the experimental value of 1726 K. The cluster extrapolation method, however, gives a 325 degrees higher value of T-m = 2335 K. This remarkable result is shown to be due to a barrier for melting, which is associated with a nonwetting behavior.