Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloy

Interaction for both pure Al and Al–U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al–U interaction fits various properties of the Al2U, Al3U and Al4U intermetallics. The potential veri...

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Detalles Bibliográficos
Autores: Pascuet, Maria Ines Magdalena, Fernandez, Julian Roberto
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2015
País:Argentina
Institución:Consejo Nacional de Investigaciones Científicas y Técnicas
Repositorio:CONICET Digital (CONICET)
Idioma:inglés
OAI Identifier:oai:ri.conicet.gov.ar:11336/94319
Acceso en línea:http://hdl.handle.net/11336/94319
Access Level:acceso abierto
Palabra clave:ALUMINUM
URANIUM
MEAM INTERATOMIC POTENTIAL
COMPUTER SIMULATION
https://purl.org/becyt/ford/1.5
https://purl.org/becyt/ford/1
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spelling Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloyPascuet, Maria Ines MagdalenaFernandez, Julian RobertoALUMINUMURANIUMMEAM INTERATOMIC POTENTIALCOMPUTER SIMULATIONhttps://purl.org/becyt/ford/1.5https://purl.org/becyt/ford/1Interaction for both pure Al and Al–U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al–U interaction fits various properties of the Al2U, Al3U and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.Fil: Pascuet, Maria Ines Magdalena. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Fernandez, Julian Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Universidad Nacional de San Martín; ArgentinaElsevier Science2015-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/94319Pascuet, Maria Ines Magdalena; Fernandez, Julian Roberto; Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloy; Elsevier Science; Journal of Nuclear Materials; 467; 1; 12-2015; 229-2390022-3115CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnucmat.2015.09.030info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311515302191info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2024-05-08T13:55:37Zoai:ri.conicet.gov.ar:11336/94319instacron: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:34982024-05-08 13:55:37.772CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloy
title Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloy
spellingShingle Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloy
Pascuet, Maria Ines Magdalena
ALUMINUM
URANIUM
MEAM INTERATOMIC POTENTIAL
COMPUTER SIMULATION
https://purl.org/becyt/ford/1.5
https://purl.org/becyt/ford/1
title_short Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloy
title_full Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloy
title_fullStr Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloy
title_full_unstemmed Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloy
title_sort Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloy
dc.creator.none.fl_str_mv Pascuet, Maria Ines Magdalena
Fernandez, Julian Roberto
author Pascuet, Maria Ines Magdalena
author_facet Pascuet, Maria Ines Magdalena
Fernandez, Julian Roberto
author_role author
author2 Fernandez, Julian Roberto
author2_role author
dc.subject.none.fl_str_mv ALUMINUM
URANIUM
MEAM INTERATOMIC POTENTIAL
COMPUTER SIMULATION
https://purl.org/becyt/ford/1.5
https://purl.org/becyt/ford/1
topic ALUMINUM
URANIUM
MEAM INTERATOMIC POTENTIAL
COMPUTER SIMULATION
https://purl.org/becyt/ford/1.5
https://purl.org/becyt/ford/1
description Interaction for both pure Al and Al–U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al–U interaction fits various properties of the Al2U, Al3U and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.
publishDate 2015
dc.date.none.fl_str_mv 2015-12
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/11336/94319
Pascuet, Maria Ines Magdalena; Fernandez, Julian Roberto; Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloy; Elsevier Science; Journal of Nuclear Materials; 467; 1; 12-2015; 229-239
0022-3115
CONICET Digital
CONICET
url http://hdl.handle.net/11336/94319
identifier_str_mv Pascuet, Maria Ines Magdalena; Fernandez, Julian Roberto; Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloy; Elsevier Science; Journal of Nuclear Materials; 467; 1; 12-2015; 229-239
0022-3115
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.jnucmat.2015.09.030
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311515302191
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
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
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
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 15,811543

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