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dc.contributor.author
Bonny, G.
dc.contributor.author
Castin, N.
dc.contributor.author
Pascuet, Maria Ines Magdalena
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dc.contributor.author
Çelik, Y.
dc.date.available
2017-06-26T20:11:48Z
dc.date.issued
2017-04-29
dc.identifier.citation
Bonny, G.; Castin, N.; Pascuet, Maria Ines Magdalena; Çelik, Y.; Exact mean field concept to compute defect energetics in random alloys on rigid lattices; Elsevier Science Sa; Physica B: Condensed Matter; 517; 29-4-2017; 25-29
dc.identifier.issn
0921-4526
dc.identifier.uri
http://hdl.handle.net/11336/18919
dc.description.abstract
In modern materials science modeling, the evolution of the energetics of random alloys with composition are desirable input parameters for several meso-scale and continuum scale models. When using atomistic methods to parameterize the above mentioned concentration dependent function, a mean field theory can significantly reduce the computational burden associated to obtaining the desired statistics in a random alloy. In this work, a mean field concept is developed to obtain the energetics of point-defect clusters in perfect random alloys. It is demonstrated that for a rigid lattice the concept is mathematically exact. In addition to the accuracy of the presented method, it is also computationally efficient as a small box can be used and perfect statistics are obtained in a single run. The method is illustrated by computing the formation and binding energy of solute and vacancy pairs in FeCr and FeW binaries. Also, the dissociation energy of small vacancy clusters was computed in FeCr and FeCr-2%W alloys, which are considered model alloys for Eurofer steels. As a result, it was concluded that the dissociation energy is not expected to vary by more than 0.1 eV in the 0?10% Cr and 0?2% W composition range. The present mean field concept can be directly applied to parameterize meso-scale models, such as cluster dynamics and object kinetic Monte Carlo models.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science Sa
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dc.rights
info:eu-repo/semantics/embargoedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Atomistic Modeling
dc.subject
Random Alloys
dc.subject
Rigid Lattice
dc.subject.classification
Otras Ingenierías y Tecnologías
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Otras Ingenierías y Tecnologías
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INGENIERÍAS Y TECNOLOGÍAS
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Otras Ingenierías y Tecnologías
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Otras Ingenierías y Tecnologías
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INGENIERÍAS Y TECNOLOGÍAS
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dc.title
Exact mean field concept to compute defect energetics in random alloys on rigid lattices
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-06-21T16:50:42Z
dc.journal.volume
517
dc.journal.pagination
25-29
dc.journal.pais
Países Bajos
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dc.description.fil
Fil: Bonny, G.. Sck-Cen Centre Detude de Lénergie Nucléaire; Francia
dc.description.fil
Fil: Castin, N.. Sck-Cen Centre Detude de Lénergie Nucléaire; Francia
dc.description.fil
Fil: Pascuet, Maria Ines Magdalena. Comision Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Çelik, Y.. Sck-Cen Centre Detude de Lénergie Nucléaire; Francia
dc.journal.title
Physica B: Condensed Matter
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dc.rights.embargoDate
2019-05-01
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://linkinghub.elsevier.com/retrieve/pii/S092145261730217X
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.physb.2017.04.032
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