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dc.contributor.author
Bonny, G.
dc.contributor.author
Pasianot, Roberto Cesar
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dc.contributor.author
Zhurkin, E. E.
dc.contributor.author
Hou, M.
dc.date.available
2023-03-28T17:30:47Z
dc.date.issued
2011-05
dc.identifier.citation
Bonny, G.; Pasianot, Roberto Cesar; Zhurkin, E. E.; Hou, M.; Determination of the phase diagram from interatomic potentials: The iron-chromium case; Elsevier Science; Computational Materials Science; 50; 7; 5-2011; 2216-2220
dc.identifier.issn
0927-0256
dc.identifier.uri
http://hdl.handle.net/11336/191884
dc.description.abstract
Prior to applying any interatomic potential, it is important to know the stability of the different phases it describes. In the literature many methods to determine the phase diagram from an interatomic potential are described. Although for pure elements the procedure to obtain the thermodynamic functions is well established, for alloys it is not. In this work a method is developed to determine the phase diagram, i.e., solubility limits and spinodal gap, for the case of miscibility gaps. The method combines Monte Carlo simulations in the isobaric semi-grand canonical ensemble, full thermodynamic integration and Redlich-Kister expansions to parameterize the Gibbs free energy. Besides numerical inaccuracies, this method does not rely on any physical approximations to determine the phase diagram of a given interatomic potential. The method is applied to two different Fe-Cr potentials that are widely used in the literature. The resulting phase diagrams are discussed by comparing them to the experimental one and ones obtained in other works from the same potentials.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
ATOMISTIC METHODS
dc.subject
IRON CHROMIUM
dc.subject
MISCIBILITY GAP
dc.subject
PHASE DIAGRAM
dc.subject
SPINODAL GAP
dc.subject
THERMODYNAMIC INTEGRATION
dc.subject.classification
Física de los Materiales Condensados
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dc.subject.classification
Ciencias Físicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Determination of the phase diagram from interatomic potentials: The iron-chromium case
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-03-28T14:22:07Z
dc.journal.volume
50
dc.journal.number
7
dc.journal.pagination
2216-2220
dc.journal.pais
Países Bajos
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dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Bonny, G.. No especifíca;
dc.description.fil
Fil: Pasianot, Roberto Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín; Argentina
dc.description.fil
Fil: Zhurkin, E. E.. No especifíca;
dc.description.fil
Fil: Hou, M.. Université Libre de Bruxelles; Bélgica
dc.journal.title
Computational Materials Science
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0927025611001224
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.commatsci.2011.02.032
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