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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/98699
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T10:17:00Zoai: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:34982025-09-29 10:17:00.912CONICET 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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13.070432 |