A first-principles study of He, Xe, Kr and O incorporation in thorium carbide

Autores
Perez Daroca, Diego Raul; Llois, Ana Maria; Mosca, Hugo Osvaldo
Año de publicación
2015
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. Understanding the incorporation of fission products and oxygen is very important to predict the behavior of nuclear fuels. A first approach to this goal is the study of the incorporation energies and stability of these elements in the material. By means of first-principles calculations within the framework of density functional theory, we calculate the incorporation energies of He, Xe, Kr and O atoms in Th and C vacancy sites, in tetrahedral interstitials and in Schottky defects along the 〈111〉 and 〈100〉 directions. We also analyze atomic displacements, volume modifications and Bader charges. This kind of results for ThC, to the best authors' knowledge, have not been obtained previously, neither experimentally, nor theoretically. This should deal as a starting point towards the study of the complex behavior of fission products in irradiated ThC.
Fil: Perez Daroca, Diego Raul. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina
Fil: Mosca, Hugo Osvaldo. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
Materia
Thorium Based Materials
Generation Iv Reactors
Incorporation Energies
First Principles Study
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:11336/38357
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A first-principles study of He, Xe, Kr and O incorporation in thorium carbidePerez Daroca, Diego RaulLlois, Ana MariaMosca, Hugo OsvaldoThorium Based MaterialsGeneration Iv ReactorsIncorporation EnergiesFirst Principles Studyhttps://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. Understanding the incorporation of fission products and oxygen is very important to predict the behavior of nuclear fuels. A first approach to this goal is the study of the incorporation energies and stability of these elements in the material. By means of first-principles calculations within the framework of density functional theory, we calculate the incorporation energies of He, Xe, Kr and O atoms in Th and C vacancy sites, in tetrahedral interstitials and in Schottky defects along the 〈111〉 and 〈100〉 directions. We also analyze atomic displacements, volume modifications and Bader charges. This kind of results for ThC, to the best authors' knowledge, have not been obtained previously, neither experimentally, nor theoretically. This should deal as a starting point towards the study of the complex behavior of fission products in irradiated ThC.Fil: Perez Daroca, Diego Raul. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; ArgentinaFil: Mosca, Hugo Osvaldo. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; ArgentinaElsevier Science2015-03info: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/11336/38357Perez Daroca, Diego Raul; Llois, Ana Maria; Mosca, Hugo Osvaldo; A first-principles study of He, Xe, Kr and O incorporation in thorium carbide; Elsevier Science; Journal of Nuclear Materials; 460; 3-2015; 216-2200022-3115CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311515001099info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnucmat.2015.02.015info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:57:19Zoai:ri.conicet.gov.ar:11336/38357instacron: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:34982025-09-03 09:57:19.892CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A first-principles study of He, Xe, Kr and O incorporation in thorium carbide
title A first-principles study of He, Xe, Kr and O incorporation in thorium carbide
spellingShingle A first-principles study of He, Xe, Kr and O incorporation in thorium carbide
Perez Daroca, Diego Raul
Thorium Based Materials
Generation Iv Reactors
Incorporation Energies
First Principles Study
title_short A first-principles study of He, Xe, Kr and O incorporation in thorium carbide
title_full A first-principles study of He, Xe, Kr and O incorporation in thorium carbide
title_fullStr A first-principles study of He, Xe, Kr and O incorporation in thorium carbide
title_full_unstemmed A first-principles study of He, Xe, Kr and O incorporation in thorium carbide
title_sort A first-principles study of He, Xe, Kr and O incorporation in thorium carbide
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 Based Materials
Generation Iv Reactors
Incorporation Energies
First Principles Study
topic Thorium Based Materials
Generation Iv Reactors
Incorporation Energies
First Principles Study
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. Understanding the incorporation of fission products and oxygen is very important to predict the behavior of nuclear fuels. A first approach to this goal is the study of the incorporation energies and stability of these elements in the material. By means of first-principles calculations within the framework of density functional theory, we calculate the incorporation energies of He, Xe, Kr and O atoms in Th and C vacancy sites, in tetrahedral interstitials and in Schottky defects along the 〈111〉 and 〈100〉 directions. We also analyze atomic displacements, volume modifications and Bader charges. This kind of results for ThC, to the best authors' knowledge, have not been obtained previously, neither experimentally, nor theoretically. This should deal as a starting point towards the study of the complex behavior of fission products in irradiated ThC.
Fil: Perez Daroca, Diego Raul. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina
Fil: Mosca, Hugo Osvaldo. 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. Understanding the incorporation of fission products and oxygen is very important to predict the behavior of nuclear fuels. A first approach to this goal is the study of the incorporation energies and stability of these elements in the material. By means of first-principles calculations within the framework of density functional theory, we calculate the incorporation energies of He, Xe, Kr and O atoms in Th and C vacancy sites, in tetrahedral interstitials and in Schottky defects along the 〈111〉 and 〈100〉 directions. We also analyze atomic displacements, volume modifications and Bader charges. This kind of results for ThC, to the best authors' knowledge, have not been obtained previously, neither experimentally, nor theoretically. This should deal as a starting point towards the study of the complex behavior of fission products in irradiated ThC.
publishDate 2015
dc.date.none.fl_str_mv 2015-03
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/11336/38357
Perez Daroca, Diego Raul; Llois, Ana Maria; Mosca, Hugo Osvaldo; A first-principles study of He, Xe, Kr and O incorporation in thorium carbide; Elsevier Science; Journal of Nuclear Materials; 460; 3-2015; 216-220
0022-3115
CONICET Digital
CONICET
url http://hdl.handle.net/11336/38357
identifier_str_mv Perez Daroca, Diego Raul; Llois, Ana Maria; Mosca, Hugo Osvaldo; A first-principles study of He, Xe, Kr and O incorporation in thorium carbide; Elsevier Science; Journal of Nuclear Materials; 460; 3-2015; 216-220
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/S0022311515001099
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnucmat.2015.02.015
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 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 13.13397

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