Many-body interatomic U and Al-U potentials

Autores
Pascuet, Maria Ines Magdalena; Bonny, G.; Fernandez, Julian Roberto
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In the present work, an interatomic potential in the framework of the embedded atom method (EAM) is developed for the Al–U binary system. A methodology is detailed to fit the U potential that reproduces the stability of the a phase at low temperatures and the g phase at high ones. The thermal stability of both phases, thermal expansion and vacancy driven self diffusion are studied. The Al–U potential is fit to first principles calculated formation energies of the experimentally observed intermetallic phases, Al2U (cubic C15), Al3U (cubic L12) and Al4U (orthorhombic D1b). As a first validation the potentials are tested against available experimental measurements.
Fil: Pascuet, Maria Ines Magdalena. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Bonny, G.. No especifíca;
Fil: Fernandez, Julian Roberto. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
URANIUM
ALUMINUM
INTERATOMIC POTENTIALS
COMPUTER 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:11336/194888
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/194888
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Many-body interatomic U and Al-U potentialsPascuet, Maria Ines MagdalenaBonny, G.Fernandez, Julian RobertoURANIUMALUMINUMINTERATOMIC POTENTIALSCOMPUTER SIMULATIONhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In the present work, an interatomic potential in the framework of the embedded atom method (EAM) is developed for the Al–U binary system. A methodology is detailed to fit the U potential that reproduces the stability of the a phase at low temperatures and the g phase at high ones. The thermal stability of both phases, thermal expansion and vacancy driven self diffusion are studied. The Al–U potential is fit to first principles calculated formation energies of the experimentally observed intermetallic phases, Al2U (cubic C15), Al3U (cubic L12) and Al4U (orthorhombic D1b). As a first validation the potentials are tested against available experimental measurements.Fil: Pascuet, Maria Ines Magdalena. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Bonny, G.. No especifíca;Fil: Fernandez, Julian Roberto. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaElsevier Science2012-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/194888Pascuet, Maria Ines Magdalena; Bonny, G.; Fernandez, Julian Roberto; Many-body interatomic U and Al-U potentials; Elsevier Science; Journal of Nuclear Materials; 424; 1-3; 5-2012; 158-1630022-3115CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022311512001018info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnucmat.2012.03.002info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:58:12Zoai:ri.conicet.gov.ar:11336/194888instacron: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:34982025-09-03 09:58:12.902CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Many-body interatomic U and Al-U potentials
title Many-body interatomic U and Al-U potentials
spellingShingle Many-body interatomic U and Al-U potentials
Pascuet, Maria Ines Magdalena
URANIUM
ALUMINUM
INTERATOMIC POTENTIALS
COMPUTER SIMULATION
title_short Many-body interatomic U and Al-U potentials
title_full Many-body interatomic U and Al-U potentials
title_fullStr Many-body interatomic U and Al-U potentials
title_full_unstemmed Many-body interatomic U and Al-U potentials
title_sort Many-body interatomic U and Al-U potentials
dc.creator.none.fl_str_mv Pascuet, Maria Ines Magdalena
Bonny, G.
Fernandez, Julian Roberto
author Pascuet, Maria Ines Magdalena
author_facet Pascuet, Maria Ines Magdalena
Bonny, G.
Fernandez, Julian Roberto
author_role author
author2 Bonny, G.
Fernandez, Julian Roberto
author2_role author
author
dc.subject.none.fl_str_mv URANIUM
ALUMINUM
INTERATOMIC POTENTIALS
COMPUTER SIMULATION
topic URANIUM
ALUMINUM
INTERATOMIC POTENTIALS
COMPUTER SIMULATION
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In the present work, an interatomic potential in the framework of the embedded atom method (EAM) is developed for the Al–U binary system. A methodology is detailed to fit the U potential that reproduces the stability of the a phase at low temperatures and the g phase at high ones. The thermal stability of both phases, thermal expansion and vacancy driven self diffusion are studied. The Al–U potential is fit to first principles calculated formation energies of the experimentally observed intermetallic phases, Al2U (cubic C15), Al3U (cubic L12) and Al4U (orthorhombic D1b). As a first validation the potentials are tested against available experimental measurements.
Fil: Pascuet, Maria Ines Magdalena. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Bonny, G.. No especifíca;
Fil: Fernandez, Julian Roberto. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description In the present work, an interatomic potential in the framework of the embedded atom method (EAM) is developed for the Al–U binary system. A methodology is detailed to fit the U potential that reproduces the stability of the a phase at low temperatures and the g phase at high ones. The thermal stability of both phases, thermal expansion and vacancy driven self diffusion are studied. The Al–U potential is fit to first principles calculated formation energies of the experimentally observed intermetallic phases, Al2U (cubic C15), Al3U (cubic L12) and Al4U (orthorhombic D1b). As a first validation the potentials are tested against available experimental measurements.
publishDate 2012
dc.date.none.fl_str_mv 2012-05
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/11336/194888
Pascuet, Maria Ines Magdalena; Bonny, G.; Fernandez, Julian Roberto; Many-body interatomic U and Al-U potentials; Elsevier Science; Journal of Nuclear Materials; 424; 1-3; 5-2012; 158-163
0022-3115
CONICET Digital
CONICET
url http://hdl.handle.net/11336/194888
identifier_str_mv Pascuet, Maria Ines Magdalena; Bonny, G.; Fernandez, Julian Roberto; Many-body interatomic U and Al-U potentials; Elsevier Science; Journal of Nuclear Materials; 424; 1-3; 5-2012; 158-163
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/url/http://www.sciencedirect.com/science/article/pii/S0022311512001018
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnucmat.2012.03.002
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
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
_version_ 1842269507655041024
score 13.13397

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