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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| Format: | Article |
| Language: | en_US |
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American Physical Society
2010
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| Online Access: | http://hdl.handle.net/1721.1/57442 https://orcid.org/0000-0001-5559-4190 |
| _version_ | 1826193992178466816 |
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| author | Pellenq, Roland J. -M. Los, J. H. |
| author2 | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Pellenq, Roland J. -M. Los, J. H. |
| author_sort | Pellenq, Roland J. -M. |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T09:48:52Z |
| format | Article |
| id | mit-1721.1/57442 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T09:48:52Z |
| publishDate | 2010 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/574422022-09-30T16:59:13Z Determination of the bulk melting temperature of nickel using Monte Carlo simulations: Inaccuracy of extrapolation from cluster melting temperatures Pellenq, Roland J. -M. Los, J. H. Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Pellenq, Roland J. -M. Pellenq, Roland J. -M. 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. 2010-07-20T20:37:16Z 2010-07-20T20:37:16Z 2010-01 2010-02 Article http://purl.org/eprint/type/JournalArticle 1098-0121 http://hdl.handle.net/1721.1/57442 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. https://orcid.org/0000-0001-5559-4190 en_US http://dx.doi.org/10.1103/PhysRevB.81.064112 Physical Review B Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Physical Society APS |
| spellingShingle | Pellenq, Roland J. -M. Los, J. H. Determination of the bulk melting temperature of nickel using Monte Carlo simulations: Inaccuracy of extrapolation from cluster melting temperatures |
| title | Determination of the bulk melting temperature of nickel using Monte Carlo simulations: Inaccuracy of extrapolation from cluster melting temperatures |
| title_full | Determination of the bulk melting temperature of nickel using Monte Carlo simulations: Inaccuracy of extrapolation from cluster melting temperatures |
| title_fullStr | Determination of the bulk melting temperature of nickel using Monte Carlo simulations: Inaccuracy of extrapolation from cluster melting temperatures |
| title_full_unstemmed | Determination of the bulk melting temperature of nickel using Monte Carlo simulations: Inaccuracy of extrapolation from cluster melting temperatures |
| title_short | Determination of the bulk melting temperature of nickel using Monte Carlo simulations: Inaccuracy of extrapolation from cluster melting temperatures |
| title_sort | determination of the bulk melting temperature of nickel using monte carlo simulations inaccuracy of extrapolation from cluster melting temperatures |
| url | http://hdl.handle.net/1721.1/57442 https://orcid.org/0000-0001-5559-4190 |
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