First-principles study of point defects in thorium carbide

Autores
Perez Daroca, Diego Raul; Jaroszewicz, Sebastian; Llois, Ana Maria; Mosca, Hugo Osvaldo
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Thorium-based materials are currently being investigated in relation with their potential utilization in Generation-IV reactors as nuclear fuels. One of the most important issues to be studied is their behavior under irradiation. A first approach to this goal is the study of point defects. By means of first-principles calculations within the framework of density functional theory, we study the stability and formation energies of vacancies, interstitials and Frenkel pairs in thorium carbide. We find that C isolated vacancies are the most likely defects, while C interstitials are energetically favored as compared to Th ones. These kind of results for ThC, to the best authors’ knowledge, have not been obtained previously, neither experimentally, nor theoretically. For this reason, we compare with results on other compounds with the same NaCl-type structure.
Fil: Perez Daroca, Diego Raul. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina
Fil: Jaroszewicz, Sebastian. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina
Fil: Mosca, Hugo Osvaldo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
Materia
Nuclear Materials
Radiation Defects
Actinides
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:11336/35903
Acceder
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network_name_str CONICET Digital (CONICET)
spelling First-principles study of point defects in thorium carbidePerez Daroca, Diego RaulJaroszewicz, SebastianLlois, Ana MariaMosca, Hugo OsvaldoNuclear MaterialsRadiation DefectsActinideshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Thorium-based materials are currently being investigated in relation with their potential utilization in Generation-IV reactors as nuclear fuels. One of the most important issues to be studied is their behavior under irradiation. A first approach to this goal is the study of point defects. By means of first-principles calculations within the framework of density functional theory, we study the stability and formation energies of vacancies, interstitials and Frenkel pairs in thorium carbide. We find that C isolated vacancies are the most likely defects, while C interstitials are energetically favored as compared to Th ones. These kind of results for ThC, to the best authors’ knowledge, have not been obtained previously, neither experimentally, nor theoretically. For this reason, we compare with results on other compounds with the same NaCl-type structure.Fil: Perez Daroca, Diego Raul. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; ArgentinaFil: Jaroszewicz, Sebastian. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; ArgentinaFil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; ArgentinaFil: Mosca, Hugo Osvaldo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; ArgentinaElsevier Science2014-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/35903Perez Daroca, Diego Raul; Jaroszewicz, Sebastian; Llois, Ana Maria; Mosca, Hugo Osvaldo; First-principles study of point defects in thorium carbide; Elsevier Science; Journal of Nuclear Materials; 454; 1-3; 7-2014; 217-2220022-3115CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnucmat.2014.07.046info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311514004851info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:59:23Zoai:ri.conicet.gov.ar:11336/35903instacron: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 11:59:24.245CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv First-principles study of point defects in thorium carbide
title First-principles study of point defects in thorium carbide
spellingShingle First-principles study of point defects in thorium carbide
Perez Daroca, Diego Raul
Nuclear Materials
Radiation Defects
Actinides
title_short First-principles study of point defects in thorium carbide
title_full First-principles study of point defects in thorium carbide
title_fullStr First-principles study of point defects in thorium carbide
title_full_unstemmed First-principles study of point defects in thorium carbide
title_sort First-principles study of point defects in thorium carbide
dc.creator.none.fl_str_mv Perez Daroca, Diego Raul
Jaroszewicz, Sebastian
Llois, Ana Maria
Mosca, Hugo Osvaldo
author Perez Daroca, Diego Raul
author_facet Perez Daroca, Diego Raul
Jaroszewicz, Sebastian
Llois, Ana Maria
Mosca, Hugo Osvaldo
author_role author
author2 Jaroszewicz, Sebastian
Llois, Ana Maria
Mosca, Hugo Osvaldo
author2_role author
author
author
dc.subject.none.fl_str_mv Nuclear Materials
Radiation Defects
Actinides
topic Nuclear Materials
Radiation Defects
Actinides
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Thorium-based materials are currently being investigated in relation with their potential utilization in Generation-IV reactors as nuclear fuels. One of the most important issues to be studied is their behavior under irradiation. A first approach to this goal is the study of point defects. By means of first-principles calculations within the framework of density functional theory, we study the stability and formation energies of vacancies, interstitials and Frenkel pairs in thorium carbide. We find that C isolated vacancies are the most likely defects, while C interstitials are energetically favored as compared to Th ones. These kind of results for ThC, to the best authors’ knowledge, have not been obtained previously, neither experimentally, nor theoretically. For this reason, we compare with results on other compounds with the same NaCl-type structure.
Fil: Perez Daroca, Diego Raul. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina
Fil: Jaroszewicz, Sebastian. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina
Fil: Mosca, Hugo Osvaldo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
description Thorium-based materials are currently being investigated in relation with their potential utilization in Generation-IV reactors as nuclear fuels. One of the most important issues to be studied is their behavior under irradiation. A first approach to this goal is the study of point defects. By means of first-principles calculations within the framework of density functional theory, we study the stability and formation energies of vacancies, interstitials and Frenkel pairs in thorium carbide. We find that C isolated vacancies are the most likely defects, while C interstitials are energetically favored as compared to Th ones. These kind of results for ThC, to the best authors’ knowledge, have not been obtained previously, neither experimentally, nor theoretically. For this reason, we compare with results on other compounds with the same NaCl-type structure.
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/11336/35903
Perez Daroca, Diego Raul; Jaroszewicz, Sebastian; Llois, Ana Maria; Mosca, Hugo Osvaldo; First-principles study of point defects in thorium carbide; Elsevier Science; Journal of Nuclear Materials; 454; 1-3; 7-2014; 217-222
0022-3115
CONICET Digital
CONICET
url http://hdl.handle.net/11336/35903
identifier_str_mv Perez Daroca, Diego Raul; Jaroszewicz, Sebastian; Llois, Ana Maria; Mosca, Hugo Osvaldo; First-principles study of point defects in thorium carbide; Elsevier Science; Journal of Nuclear Materials; 454; 1-3; 7-2014; 217-222
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.2014.07.046
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311514004851
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
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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