Exact mean field concept to compute defect energetics in random alloys on rigid lattices

Autores
Bonny, G.; Castin, N.; Pascuet, Maria Ines Magdalena; Çelik, Y.
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
Fil: Bonny, G.. Sck-Cen Centre Detude de Lénergie Nucléaire; Francia
Fil: Castin, N.. Sck-Cen Centre Detude de Lénergie Nucléaire; Francia
Fil: Pascuet, Maria Ines Magdalena. Comision Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Çelik, Y.. Sck-Cen Centre Detude de Lénergie Nucléaire; Francia
Materia
Atomistic modeling
Random alloys
Rigid lattice
Nivel de accesibilidad
acceso embargado
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/18919
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/18919
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Exact mean field concept to compute defect energetics in random alloys on rigid latticesBonny, G.Castin, N.Pascuet, Maria Ines MagdalenaÇelik, Y.Atomistic modelingRandom alloysRigid latticehttps://purl.org/becyt/ford/2.11https://purl.org/becyt/ford/2https://purl.org/becyt/ford/2.11https://purl.org/becyt/ford/2In 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.Fil: Bonny, G.. Sck-Cen Centre Detude de Lénergie Nucléaire; FranciaFil: Castin, N.. Sck-Cen Centre Detude de Lénergie Nucléaire; FranciaFil: Pascuet, Maria Ines Magdalena. Comision Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Çelik, Y.. Sck-Cen Centre Detude de Lénergie Nucléaire; FranciaElsevier Science Sa2017-04-29info:eu-repo/date/embargoEnd/2019-05-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/18919Bonny, 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; 25-290921-4526CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://linkinghub.elsevier.com/retrieve/pii/S092145261730217Xinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.physb.2017.04.032info:eu-repo/semantics/embargoedAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:16:24Zoai:ri.conicet.gov.ar:11336/18919instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 11:16:24.952CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Exact mean field concept to compute defect energetics in random alloys on rigid lattices
title Exact mean field concept to compute defect energetics in random alloys on rigid lattices
spellingShingle Exact mean field concept to compute defect energetics in random alloys on rigid lattices
Bonny, G.
Atomistic modeling
Random alloys
Rigid lattice
title_short Exact mean field concept to compute defect energetics in random alloys on rigid lattices
title_full Exact mean field concept to compute defect energetics in random alloys on rigid lattices
title_fullStr Exact mean field concept to compute defect energetics in random alloys on rigid lattices
title_full_unstemmed Exact mean field concept to compute defect energetics in random alloys on rigid lattices
title_sort Exact mean field concept to compute defect energetics in random alloys on rigid lattices
dc.creator.none.fl_str_mv Bonny, G.
Castin, N.
Pascuet, Maria Ines Magdalena
Çelik, Y.
author Bonny, G.
author_facet Bonny, G.
Castin, N.
Pascuet, Maria Ines Magdalena
Çelik, Y.
author_role author
author2 Castin, N.
Pascuet, Maria Ines Magdalena
Çelik, Y.
author2_role author
author
author
dc.subject.none.fl_str_mv Atomistic modeling
Random alloys
Rigid lattice
topic Atomistic modeling
Random alloys
Rigid lattice
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.11
https://purl.org/becyt/ford/2
https://purl.org/becyt/ford/2.11
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv 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.
Fil: Bonny, G.. Sck-Cen Centre Detude de Lénergie Nucléaire; Francia
Fil: Castin, N.. Sck-Cen Centre Detude de Lénergie Nucléaire; Francia
Fil: Pascuet, Maria Ines Magdalena. Comision Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Çelik, Y.. Sck-Cen Centre Detude de Lénergie Nucléaire; Francia
description 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.
publishDate 2017
dc.date.none.fl_str_mv 2017-04-29
info:eu-repo/date/embargoEnd/2019-05-01
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/18919
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
0921-4526
CONICET Digital
CONICET
url http://hdl.handle.net/11336/18919
identifier_str_mv 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
0921-4526
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://linkinghub.elsevier.com/retrieve/pii/S092145261730217X
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.physb.2017.04.032
dc.rights.none.fl_str_mv info:eu-repo/semantics/embargoedAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv embargoedAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science Sa
publisher.none.fl_str_mv Elsevier Science Sa
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.982451

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