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Article: Finite-temperature defect properties from free-energy minimization

TitleFinite-temperature defect properties from free-energy minimization
Authors
Issue Date1989
Citation
Physical Review Letters, 1989, v. 63, n. 6, p. 624-627 How to Cite?
AbstractWe present two simple, but accurate, techniques for calculating the finite-temperature atomic structure and free energy of any solid defect (point or extended). The finite-temperature equilibrium atomic structure and thermodynamic properties of defects in solids are obtained self-consistently by minimizing the rree energy of the solid with respect to the coordinates of the atoms. Application of the two methods to a perfect crystal and one with a vacancy show that both methods yield excellent agreement with Monte Carlo calculations for temperatures up to at least 75% of the melting point. © 1989 The American Physical Society.
Persistent Identifierhttp://hdl.handle.net/10722/303862
ISSN
2023 Impact Factor: 8.1
2023 SCImago Journal Rankings: 3.040
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorLesar, R.-
dc.contributor.authorNajafabadi, R.-
dc.contributor.authorSrolovitz, D. J.-
dc.date.accessioned2021-09-15T08:26:10Z-
dc.date.available2021-09-15T08:26:10Z-
dc.date.issued1989-
dc.identifier.citationPhysical Review Letters, 1989, v. 63, n. 6, p. 624-627-
dc.identifier.issn0031-9007-
dc.identifier.urihttp://hdl.handle.net/10722/303862-
dc.description.abstractWe present two simple, but accurate, techniques for calculating the finite-temperature atomic structure and free energy of any solid defect (point or extended). The finite-temperature equilibrium atomic structure and thermodynamic properties of defects in solids are obtained self-consistently by minimizing the rree energy of the solid with respect to the coordinates of the atoms. Application of the two methods to a perfect crystal and one with a vacancy show that both methods yield excellent agreement with Monte Carlo calculations for temperatures up to at least 75% of the melting point. © 1989 The American Physical Society.-
dc.languageeng-
dc.relation.ispartofPhysical Review Letters-
dc.titleFinite-temperature defect properties from free-energy minimization-
dc.typeArticle-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1103/PhysRevLett.63.624-
dc.identifier.scopuseid_2-s2.0-25544472652-
dc.identifier.volume63-
dc.identifier.issue6-
dc.identifier.spage624-
dc.identifier.epage627-
dc.identifier.isiWOS:A1989AJ69400011-

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