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

作者：Los J H^*; Pellenq R J M

来源：Physical Review B, 2010, 81(6): 064112.

DOI：10.1103/PhysRevB.81.064112

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.

• 出版日期2010-2