Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations

Autores
Perez Daroca, Diego Raul; Llois, Ana Maria; Mosca, Hugo Osvaldo
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Oxygen incorporation in nuclear fuel materials is an important issue deserving investigation due to its influence on thermophysical and structural properties. Even if there has been a renewed interest in thorium and thorium compounds in the last years, there is still not much research done on this topic. In this work, we study, by means of density functional theory calculations, the incorporation of oxygen in Th, ThC, and ThN. We analyze the electronic structure finding a characteristic peak to be attributed to oxygen incorporation. We also calculate incorporation and solution energies and obtain migration energies of oxygen through different paths finding that migration through vacancy sites is more energetically favorable than through interstitial ones.
Fil: Perez Daroca, Diego Raul. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina
Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina
Fil: Mosca, Hugo Osvaldo. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
Materia
Thorium Compounds
Oxygen Impurities
Migration
First-Principles Calculations
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:11336/42169
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculationsPerez Daroca, Diego RaulLlois, Ana MariaMosca, Hugo OsvaldoThorium CompoundsOxygen ImpuritiesMigrationFirst-Principles Calculationshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Oxygen incorporation in nuclear fuel materials is an important issue deserving investigation due to its influence on thermophysical and structural properties. Even if there has been a renewed interest in thorium and thorium compounds in the last years, there is still not much research done on this topic. In this work, we study, by means of density functional theory calculations, the incorporation of oxygen in Th, ThC, and ThN. We analyze the electronic structure finding a characteristic peak to be attributed to oxygen incorporation. We also calculate incorporation and solution energies and obtain migration energies of oxygen through different paths finding that migration through vacancy sites is more energetically favorable than through interstitial ones.Fil: Perez Daroca, Diego Raul. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; ArgentinaFil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; ArgentinaFil: Mosca, Hugo Osvaldo. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina. Universidad Nacional de San Martín. Instituto Sabato; ArgentinaElsevier Science2017-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/42169Perez Daroca, Diego Raul; Llois, Ana Maria; Mosca, Hugo Osvaldo; Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations; Elsevier Science; Journal of Nuclear Materials; 496; 12-2017; 124-1280022-3115CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311517310188info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnucmat.2017.09.023info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:42:56Zoai:ri.conicet.gov.ar:11336/42169instacron: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 09:42:56.336CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations
title Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations
spellingShingle Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations
Perez Daroca, Diego Raul
Thorium Compounds
Oxygen Impurities
Migration
First-Principles Calculations
title_short Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations
title_full Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations
title_fullStr Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations
title_full_unstemmed Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations
title_sort Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations
dc.creator.none.fl_str_mv Perez Daroca, Diego Raul
Llois, Ana Maria
Mosca, Hugo Osvaldo
author Perez Daroca, Diego Raul
author_facet Perez Daroca, Diego Raul
Llois, Ana Maria
Mosca, Hugo Osvaldo
author_role author
author2 Llois, Ana Maria
Mosca, Hugo Osvaldo
author2_role author
author
dc.subject.none.fl_str_mv Thorium Compounds
Oxygen Impurities
Migration
First-Principles Calculations
topic Thorium Compounds
Oxygen Impurities
Migration
First-Principles Calculations
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Oxygen incorporation in nuclear fuel materials is an important issue deserving investigation due to its influence on thermophysical and structural properties. Even if there has been a renewed interest in thorium and thorium compounds in the last years, there is still not much research done on this topic. In this work, we study, by means of density functional theory calculations, the incorporation of oxygen in Th, ThC, and ThN. We analyze the electronic structure finding a characteristic peak to be attributed to oxygen incorporation. We also calculate incorporation and solution energies and obtain migration energies of oxygen through different paths finding that migration through vacancy sites is more energetically favorable than through interstitial ones.
Fil: Perez Daroca, Diego Raul. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina
Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina
Fil: Mosca, Hugo Osvaldo. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
description Oxygen incorporation in nuclear fuel materials is an important issue deserving investigation due to its influence on thermophysical and structural properties. Even if there has been a renewed interest in thorium and thorium compounds in the last years, there is still not much research done on this topic. In this work, we study, by means of density functional theory calculations, the incorporation of oxygen in Th, ThC, and ThN. We analyze the electronic structure finding a characteristic peak to be attributed to oxygen incorporation. We also calculate incorporation and solution energies and obtain migration energies of oxygen through different paths finding that migration through vacancy sites is more energetically favorable than through interstitial ones.
publishDate 2017
dc.date.none.fl_str_mv 2017-12
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/11336/42169
Perez Daroca, Diego Raul; Llois, Ana Maria; Mosca, Hugo Osvaldo; Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations; Elsevier Science; Journal of Nuclear Materials; 496; 12-2017; 124-128
0022-3115
CONICET Digital
CONICET
url http://hdl.handle.net/11336/42169
identifier_str_mv Perez Daroca, Diego Raul; Llois, Ana Maria; Mosca, Hugo Osvaldo; Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations; Elsevier Science; Journal of Nuclear Materials; 496; 12-2017; 124-128
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/https://www.sciencedirect.com/science/article/pii/S0022311517310188
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnucmat.2017.09.023
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
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 13.070432

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