Point defect properties in the vicinity of an Al/U interface

Autores
Pascuet, Maria Ines Magdalena; Ramunni, Viviana Patricia; Fernandez, Julian Roberto
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The static and dynamic properties of vacancies and interstitials have been studied in the neighbourhood of a (1 1 1)Al/(0 0 1)aU interface using classical atomistic techniques. A suitable interatomic EAM potential for the U–Al system have been used for this purpose. To characterize their properties far from the interface, the same defects have also been studied in bulk Al and aU. We observe that point defect stability depends on both distance and zone on the interface plane where it is created and have their minimum formation energy in the first interface layers. Point defects generated beyond the third plane on each phase recover their corresponding bulk value. Regarding vacancy migration, only jumps in the first few layers around the interface are studied. Results show that the vacancy in aU exchanges faster with Al impurities than with most U atoms while the opposite behaviour is observed in Al. All these results suggest a faster diffusion of Al in aU than vice versa in agreement with the experiments.
Fil: Pascuet, Maria Ines Magdalena. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Ramunni, Viviana Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Fernandez, Julian Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
Interface
Uranium
Aluminium
Monomer Method
Atomistic Simulation
Nivel de accesibilidad
acceso abierto
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:11336/274310
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/274310
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Point defect properties in the vicinity of an Al/U interfacePascuet, Maria Ines MagdalenaRamunni, Viviana PatriciaFernandez, Julian RobertoInterfaceUraniumAluminiumMonomer MethodAtomistic Simulationhttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2The static and dynamic properties of vacancies and interstitials have been studied in the neighbourhood of a (1 1 1)Al/(0 0 1)aU interface using classical atomistic techniques. A suitable interatomic EAM potential for the U–Al system have been used for this purpose. To characterize their properties far from the interface, the same defects have also been studied in bulk Al and aU. We observe that point defect stability depends on both distance and zone on the interface plane where it is created and have their minimum formation energy in the first interface layers. Point defects generated beyond the third plane on each phase recover their corresponding bulk value. Regarding vacancy migration, only jumps in the first few layers around the interface are studied. Results show that the vacancy in aU exchanges faster with Al impurities than with most U atoms while the opposite behaviour is observed in Al. All these results suggest a faster diffusion of Al in aU than vice versa in agreement with the experiments.Fil: Pascuet, Maria Ines Magdalena. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Ramunni, Viviana Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Fernandez, Julian Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaElsevier Science2012-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/274310Pascuet, Maria Ines Magdalena; Ramunni, Viviana Patricia; Fernandez, Julian Roberto; Point defect properties in the vicinity of an Al/U interface; Elsevier Science; Physica B: Condensed Matter; 407; 16; 8-2012; 3295-32970921-4526CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.physb.2011.12.091info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-12T09:50:02Zoai:ri.conicet.gov.ar:11336/274310instacron: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:34982025-11-12 09:50:03.213CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Point defect properties in the vicinity of an Al/U interface
title Point defect properties in the vicinity of an Al/U interface
spellingShingle Point defect properties in the vicinity of an Al/U interface
Pascuet, Maria Ines Magdalena
Interface
Uranium
Aluminium
Monomer Method
Atomistic Simulation
title_short Point defect properties in the vicinity of an Al/U interface
title_full Point defect properties in the vicinity of an Al/U interface
title_fullStr Point defect properties in the vicinity of an Al/U interface
title_full_unstemmed Point defect properties in the vicinity of an Al/U interface
title_sort Point defect properties in the vicinity of an Al/U interface
dc.creator.none.fl_str_mv Pascuet, Maria Ines Magdalena
Ramunni, Viviana Patricia
Fernandez, Julian Roberto
author Pascuet, Maria Ines Magdalena
author_facet Pascuet, Maria Ines Magdalena
Ramunni, Viviana Patricia
Fernandez, Julian Roberto
author_role author
author2 Ramunni, Viviana Patricia
Fernandez, Julian Roberto
author2_role author
author
dc.subject.none.fl_str_mv Interface
Uranium
Aluminium
Monomer Method
Atomistic Simulation
topic Interface
Uranium
Aluminium
Monomer Method
Atomistic Simulation
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.5
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv The static and dynamic properties of vacancies and interstitials have been studied in the neighbourhood of a (1 1 1)Al/(0 0 1)aU interface using classical atomistic techniques. A suitable interatomic EAM potential for the U–Al system have been used for this purpose. To characterize their properties far from the interface, the same defects have also been studied in bulk Al and aU. We observe that point defect stability depends on both distance and zone on the interface plane where it is created and have their minimum formation energy in the first interface layers. Point defects generated beyond the third plane on each phase recover their corresponding bulk value. Regarding vacancy migration, only jumps in the first few layers around the interface are studied. Results show that the vacancy in aU exchanges faster with Al impurities than with most U atoms while the opposite behaviour is observed in Al. All these results suggest a faster diffusion of Al in aU than vice versa in agreement with the experiments.
Fil: Pascuet, Maria Ines Magdalena. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Ramunni, Viviana Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Fernandez, Julian Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description The static and dynamic properties of vacancies and interstitials have been studied in the neighbourhood of a (1 1 1)Al/(0 0 1)aU interface using classical atomistic techniques. A suitable interatomic EAM potential for the U–Al system have been used for this purpose. To characterize their properties far from the interface, the same defects have also been studied in bulk Al and aU. We observe that point defect stability depends on both distance and zone on the interface plane where it is created and have their minimum formation energy in the first interface layers. Point defects generated beyond the third plane on each phase recover their corresponding bulk value. Regarding vacancy migration, only jumps in the first few layers around the interface are studied. Results show that the vacancy in aU exchanges faster with Al impurities than with most U atoms while the opposite behaviour is observed in Al. All these results suggest a faster diffusion of Al in aU than vice versa in agreement with the experiments.
publishDate 2012
dc.date.none.fl_str_mv 2012-08
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/11336/274310
Pascuet, Maria Ines Magdalena; Ramunni, Viviana Patricia; Fernandez, Julian Roberto; Point defect properties in the vicinity of an Al/U interface; Elsevier Science; Physica B: Condensed Matter; 407; 16; 8-2012; 3295-3297
0921-4526
CONICET Digital
CONICET
url http://hdl.handle.net/11336/274310
identifier_str_mv Pascuet, Maria Ines Magdalena; Ramunni, Viviana Patricia; Fernandez, Julian Roberto; Point defect properties in the vicinity of an Al/U interface; Elsevier Science; Physica B: Condensed Matter; 407; 16; 8-2012; 3295-3297
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/doi/10.1016/j.physb.2011.12.091
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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 13.25334

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