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Article: Thermodynamics of solid and liquid embedded-atom-method metals: A variational study

TitleThermodynamics of solid and liquid embedded-atom-method metals: A variational study
Authors
Issue Date1991
Citation
The Journal of Chemical Physics, 1991, v. 94, n. 7, p. 5090-5097 How to Cite?
AbstractWe present results of variational calculations of the Helmholtz free energy and the thermodynamic properties of a series of metallic liquids and solids (Ag, Au, Cu, Ni, Pd, Pt) described by embedded-atom-method potentials. For the solids, we use a variational procedure based on an Einstein-model reference state. The free energies of liquids are calculated with an approximate variational method proposed by Ross. At the respective melting points, the present results for the Helmholtz free energy are within about 1% of the results of accurate Monte Carlo (MC) calculations with the same interaction potentials, both for the fluid and the solid. The average error in the melting points calculated with the present procedure relative to Monte Carlo results is about 7.5%. The internal energies and entropies are compared to MC results, and show, in general, good agreement. © 1991 American Institute of Physics.
Persistent Identifierhttp://hdl.handle.net/10722/303806
ISSN
2023 Impact Factor: 3.1
2023 SCImago Journal Rankings: 1.101
ISI Accession Number ID
Errata

 

DC FieldValueLanguage
dc.contributor.authorLeSar, R.-
dc.contributor.authorNajafabadi, R.-
dc.contributor.authorSrolovitz, D. J.-
dc.date.accessioned2021-09-15T08:26:03Z-
dc.date.available2021-09-15T08:26:03Z-
dc.date.issued1991-
dc.identifier.citationThe Journal of Chemical Physics, 1991, v. 94, n. 7, p. 5090-5097-
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10722/303806-
dc.description.abstractWe present results of variational calculations of the Helmholtz free energy and the thermodynamic properties of a series of metallic liquids and solids (Ag, Au, Cu, Ni, Pd, Pt) described by embedded-atom-method potentials. For the solids, we use a variational procedure based on an Einstein-model reference state. The free energies of liquids are calculated with an approximate variational method proposed by Ross. At the respective melting points, the present results for the Helmholtz free energy are within about 1% of the results of accurate Monte Carlo (MC) calculations with the same interaction potentials, both for the fluid and the solid. The average error in the melting points calculated with the present procedure relative to Monte Carlo results is about 7.5%. The internal energies and entropies are compared to MC results, and show, in general, good agreement. © 1991 American Institute of Physics.-
dc.languageeng-
dc.relation.ispartofThe Journal of Chemical Physics-
dc.titleThermodynamics of solid and liquid embedded-atom-method metals: A variational study-
dc.typeArticle-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1063/1.460547-
dc.identifier.scopuseid_2-s2.0-0001273039-
dc.identifier.volume94-
dc.identifier.issue7-
dc.identifier.spage5090-
dc.identifier.epage5097-
dc.identifier.isiWOS:A1991FF82000044-
dc.relation.erratumdoi:10.1063/1.461842-
dc.relation.erratumeid:eid_2-s2.0-36449003531-

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