Determination of the bulk melting temperature of nickel using Monte Carlo simulations: Inaccuracy of extrapolation from cluster melting temperatures
Name
Los-2010-Determination of the bulk melting temperature of nickel using Monte Carlo simulations.pdf
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Author(s)
Pellenq, Roland J. -M.
Los, J. H.
Date Issued
January 2010
Journal
Physical Review B
Publisher
American Physical Society
Citation
Los, J. H., and R. J. M. Pellenq. “Determination of the bulk melting temperature of nickel using Monte Carlo simulations: Inaccuracy of extrapolation from cluster melting temperatures.” Physical Review B 81.6 (2010): 064112. © 2010 The American Physical Society.
Version
Final published version
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.
MIT Department
Massachusetts Institute of Technology. Department of Civil and Environmental Engineering
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.81.064112
