Concentration of constitutional and thermal defects in UAl4

Autores
Gargano, Pablo Hugo; Kniznik, Laura; Alonso, Paula Regina; Forti, Mariano; Rubiolo, Gerardo Hector
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The point defect structure of intermetallic compound oI20 UAl4 is investigated using a combination of the statistical mechanical Wagner–Schottky model and first-principles calculations within a projector augmented wave pseudopotential method in conjunction with the generalized gradient approximation. The formation energies of eight point defects were calculated taking into account the four sublattices. The point defect concentrations are calculated as function of temperature and deviation from stoichiometry. Our results show that the aluminum antisite is the constitutional point defect on the Al-rich side. At this off-stoichiometric side the dominant thermal defect is an interbranch defect where four constitutional antisite aluminum atoms are replaced by five uranium vacancies. The point defect effective formation energies are obtained and these results allow us to identify the antistructure bridge mechanism as the most probable for the diffusion for Al atoms in the Al-rich UAl4 intermetallic compound.
Fil: Gargano, Pablo Hugo. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Kniznik, Laura. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
Fil: Alonso, Paula Regina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Forti, Mariano. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
Fil: Rubiolo, Gerardo Hector. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
Actinide Materials And Compounds
Point Defects
Thermodynamic Properties
Dft Calculations
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/46769
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/46769
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Concentration of constitutional and thermal defects in UAl4Gargano, Pablo HugoKniznik, LauraAlonso, Paula ReginaForti, MarianoRubiolo, Gerardo HectorActinide Materials And CompoundsPoint DefectsThermodynamic PropertiesDft Calculationshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The point defect structure of intermetallic compound oI20 UAl4 is investigated using a combination of the statistical mechanical Wagner–Schottky model and first-principles calculations within a projector augmented wave pseudopotential method in conjunction with the generalized gradient approximation. The formation energies of eight point defects were calculated taking into account the four sublattices. The point defect concentrations are calculated as function of temperature and deviation from stoichiometry. Our results show that the aluminum antisite is the constitutional point defect on the Al-rich side. At this off-stoichiometric side the dominant thermal defect is an interbranch defect where four constitutional antisite aluminum atoms are replaced by five uranium vacancies. The point defect effective formation energies are obtained and these results allow us to identify the antistructure bridge mechanism as the most probable for the diffusion for Al atoms in the Al-rich UAl4 intermetallic compound.Fil: Gargano, Pablo Hugo. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Kniznik, Laura. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; ArgentinaFil: Alonso, Paula Regina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Forti, Mariano. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; ArgentinaFil: Rubiolo, Gerardo Hector. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaElsevier Science2016-09info: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/11336/46769Gargano, Pablo Hugo; Kniznik, Laura; Alonso, Paula Regina; Forti, Mariano; Rubiolo, Gerardo Hector; Concentration of constitutional and thermal defects in UAl4 ; Elsevier Science; Journal of Nuclear Materials; 478; 9-2016; 74-820022-3115CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnucmat.2016.05.040info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311516302355info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:18:52Zoai:ri.conicet.gov.ar:11336/46769instacron: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 11:18:52.867CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Concentration of constitutional and thermal defects in UAl4
title Concentration of constitutional and thermal defects in UAl4
spellingShingle Concentration of constitutional and thermal defects in UAl4
Gargano, Pablo Hugo
Actinide Materials And Compounds
Point Defects
Thermodynamic Properties
Dft Calculations
title_short Concentration of constitutional and thermal defects in UAl4
title_full Concentration of constitutional and thermal defects in UAl4
title_fullStr Concentration of constitutional and thermal defects in UAl4
title_full_unstemmed Concentration of constitutional and thermal defects in UAl4
title_sort Concentration of constitutional and thermal defects in UAl4
dc.creator.none.fl_str_mv Gargano, Pablo Hugo
Kniznik, Laura
Alonso, Paula Regina
Forti, Mariano
Rubiolo, Gerardo Hector
author Gargano, Pablo Hugo
author_facet Gargano, Pablo Hugo
Kniznik, Laura
Alonso, Paula Regina
Forti, Mariano
Rubiolo, Gerardo Hector
author_role author
author2 Kniznik, Laura
Alonso, Paula Regina
Forti, Mariano
Rubiolo, Gerardo Hector
author2_role author
author
author
author
dc.subject.none.fl_str_mv Actinide Materials And Compounds
Point Defects
Thermodynamic Properties
Dft Calculations
topic Actinide Materials And Compounds
Point Defects
Thermodynamic Properties
Dft Calculations
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The point defect structure of intermetallic compound oI20 UAl4 is investigated using a combination of the statistical mechanical Wagner–Schottky model and first-principles calculations within a projector augmented wave pseudopotential method in conjunction with the generalized gradient approximation. The formation energies of eight point defects were calculated taking into account the four sublattices. The point defect concentrations are calculated as function of temperature and deviation from stoichiometry. Our results show that the aluminum antisite is the constitutional point defect on the Al-rich side. At this off-stoichiometric side the dominant thermal defect is an interbranch defect where four constitutional antisite aluminum atoms are replaced by five uranium vacancies. The point defect effective formation energies are obtained and these results allow us to identify the antistructure bridge mechanism as the most probable for the diffusion for Al atoms in the Al-rich UAl4 intermetallic compound.
Fil: Gargano, Pablo Hugo. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Kniznik, Laura. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
Fil: Alonso, Paula Regina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Forti, Mariano. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
Fil: Rubiolo, Gerardo Hector. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description The point defect structure of intermetallic compound oI20 UAl4 is investigated using a combination of the statistical mechanical Wagner–Schottky model and first-principles calculations within a projector augmented wave pseudopotential method in conjunction with the generalized gradient approximation. The formation energies of eight point defects were calculated taking into account the four sublattices. The point defect concentrations are calculated as function of temperature and deviation from stoichiometry. Our results show that the aluminum antisite is the constitutional point defect on the Al-rich side. At this off-stoichiometric side the dominant thermal defect is an interbranch defect where four constitutional antisite aluminum atoms are replaced by five uranium vacancies. The point defect effective formation energies are obtained and these results allow us to identify the antistructure bridge mechanism as the most probable for the diffusion for Al atoms in the Al-rich UAl4 intermetallic compound.
publishDate 2016
dc.date.none.fl_str_mv 2016-09
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/11336/46769
Gargano, Pablo Hugo; Kniznik, Laura; Alonso, Paula Regina; Forti, Mariano; Rubiolo, Gerardo Hector; Concentration of constitutional and thermal defects in UAl4 ; Elsevier Science; Journal of Nuclear Materials; 478; 9-2016; 74-82
0022-3115
CONICET Digital
CONICET
url http://hdl.handle.net/11336/46769
identifier_str_mv Gargano, Pablo Hugo; Kniznik, Laura; Alonso, Paula Regina; Forti, Mariano; Rubiolo, Gerardo Hector; Concentration of constitutional and thermal defects in UAl4 ; Elsevier Science; Journal of Nuclear Materials; 478; 9-2016; 74-82
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.2016.05.040
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311516302355
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/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 12.982451

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