On the accurate description of uranium metallic phases: A MEAM interatomic potential approach

Autores
Fernandez, Julian Roberto; Pascuet, Maria Ines Magdalena
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A new interatomic potential in the framework of the modified embedded atom method (MEAM) to model U metal is presented. The potential acceptably reproduces the lattice parameters and cohesive energy of the orthorhombic αU. The relative stability of the experimentally observed phase at low temperatures with respect to several other structures (bct, bcc, simple cubic, tetragonal β Np, fcc and hcp) is also taken into account. Intrinsic point defect properties compare reasonably well with data from the literature. To determine the quality of the interaction, the potential is used to study a number of properties for the pure metal at finite temperatures and the results are compared with the available data. The obtained allotropic αU↔γU transformation and melting temperatures are in good agreement with experimental values. Based on the simulations, a new αU↔γU transformation mechanism is proposed.
Fil: Fernandez, Julian Roberto. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina
Fil: Pascuet, Maria Ines Magdalena. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
COMPUTER SIMULATION
MEAM INTERATOMIC POTENTIAL
URANIUM
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:11336/98699
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/98699
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling On the accurate description of uranium metallic phases: A MEAM interatomic potential approachFernandez, Julian RobertoPascuet, Maria Ines MagdalenaCOMPUTER SIMULATIONMEAM INTERATOMIC POTENTIALURANIUMhttps://purl.org/becyt/ford/1.5https://purl.org/becyt/ford/1A new interatomic potential in the framework of the modified embedded atom method (MEAM) to model U metal is presented. The potential acceptably reproduces the lattice parameters and cohesive energy of the orthorhombic αU. The relative stability of the experimentally observed phase at low temperatures with respect to several other structures (bct, bcc, simple cubic, tetragonal β Np, fcc and hcp) is also taken into account. Intrinsic point defect properties compare reasonably well with data from the literature. To determine the quality of the interaction, the potential is used to study a number of properties for the pure metal at finite temperatures and the results are compared with the available data. The obtained allotropic αU↔γU transformation and melting temperatures are in good agreement with experimental values. Based on the simulations, a new αU↔γU transformation mechanism is proposed.Fil: Fernandez, Julian Roberto. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; ArgentinaFil: Pascuet, Maria Ines Magdalena. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaIOP Publishing2014-07info: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/11336/98699Fernandez, Julian Roberto; Pascuet, Maria Ines Magdalena; On the accurate description of uranium metallic phases: A MEAM interatomic potential approach; IOP Publishing; Modelling And Simulation In Materials Science And Engineering; 22; 5; 7-2014; 1-200965-0393CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/0965-0393/22/5/055019info:eu-repo/semantics/altIdentifier/doi/10.1088/0965-0393/22/5/055019info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:47:09Zoai:ri.conicet.gov.ar:11336/98699instacron: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 11:47:09.995CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv On the accurate description of uranium metallic phases: A MEAM interatomic potential approach
title On the accurate description of uranium metallic phases: A MEAM interatomic potential approach
spellingShingle On the accurate description of uranium metallic phases: A MEAM interatomic potential approach
Fernandez, Julian Roberto
COMPUTER SIMULATION
MEAM INTERATOMIC POTENTIAL
URANIUM
title_short On the accurate description of uranium metallic phases: A MEAM interatomic potential approach
title_full On the accurate description of uranium metallic phases: A MEAM interatomic potential approach
title_fullStr On the accurate description of uranium metallic phases: A MEAM interatomic potential approach
title_full_unstemmed On the accurate description of uranium metallic phases: A MEAM interatomic potential approach
title_sort On the accurate description of uranium metallic phases: A MEAM interatomic potential approach
dc.creator.none.fl_str_mv Fernandez, Julian Roberto
Pascuet, Maria Ines Magdalena
author Fernandez, Julian Roberto
author_facet Fernandez, Julian Roberto
Pascuet, Maria Ines Magdalena
author_role author
author2 Pascuet, Maria Ines Magdalena
author2_role author
dc.subject.none.fl_str_mv COMPUTER SIMULATION
MEAM INTERATOMIC POTENTIAL
URANIUM
topic COMPUTER SIMULATION
MEAM INTERATOMIC POTENTIAL
URANIUM
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.5
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A new interatomic potential in the framework of the modified embedded atom method (MEAM) to model U metal is presented. The potential acceptably reproduces the lattice parameters and cohesive energy of the orthorhombic αU. The relative stability of the experimentally observed phase at low temperatures with respect to several other structures (bct, bcc, simple cubic, tetragonal β Np, fcc and hcp) is also taken into account. Intrinsic point defect properties compare reasonably well with data from the literature. To determine the quality of the interaction, the potential is used to study a number of properties for the pure metal at finite temperatures and the results are compared with the available data. The obtained allotropic αU↔γU transformation and melting temperatures are in good agreement with experimental values. Based on the simulations, a new αU↔γU transformation mechanism is proposed.
Fil: Fernandez, Julian Roberto. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina
Fil: Pascuet, Maria Ines Magdalena. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description A new interatomic potential in the framework of the modified embedded atom method (MEAM) to model U metal is presented. The potential acceptably reproduces the lattice parameters and cohesive energy of the orthorhombic αU. The relative stability of the experimentally observed phase at low temperatures with respect to several other structures (bct, bcc, simple cubic, tetragonal β Np, fcc and hcp) is also taken into account. Intrinsic point defect properties compare reasonably well with data from the literature. To determine the quality of the interaction, the potential is used to study a number of properties for the pure metal at finite temperatures and the results are compared with the available data. The obtained allotropic αU↔γU transformation and melting temperatures are in good agreement with experimental values. Based on the simulations, a new αU↔γU transformation mechanism is proposed.
publishDate 2014
dc.date.none.fl_str_mv 2014-07
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/11336/98699
Fernandez, Julian Roberto; Pascuet, Maria Ines Magdalena; On the accurate description of uranium metallic phases: A MEAM interatomic potential approach; IOP Publishing; Modelling And Simulation In Materials Science And Engineering; 22; 5; 7-2014; 1-20
0965-0393
CONICET Digital
CONICET
url http://hdl.handle.net/11336/98699
identifier_str_mv Fernandez, Julian Roberto; Pascuet, Maria Ines Magdalena; On the accurate description of uranium metallic phases: A MEAM interatomic potential approach; IOP Publishing; Modelling And Simulation In Materials Science And Engineering; 22; 5; 7-2014; 1-20
0965-0393
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://iopscience.iop.org/0965-0393/22/5/055019
info:eu-repo/semantics/altIdentifier/doi/10.1088/0965-0393/22/5/055019
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 IOP Publishing
publisher.none.fl_str_mv IOP Publishing
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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