Determination of the bulk melting temperature of nickel using Monte Carlo simulations: Inaccuracy of extrapolation from cluster melting temperatures
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...
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Physical Society
2010
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| Online Access: | http://hdl.handle.net/1721.1/57442 https://orcid.org/0000-0001-5559-4190 |
| Summary: | 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. |
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