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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/46769
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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 Técnicas2025-09-29T09:49:27Zoai: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:34982025-09-29 09:49:27.616CONICET 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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1844613531077443584 |
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13.070432 |