Point defects in thorium nitride: A first-principles study

Thorium and its compounds (carbides and nitrides) are being investigated as possible materials to be used as nuclear fuels for Generation-IV reactors. As a first step in the research of these materials under irradiation, we study the formation energies and stability of point defects in thorium nitri...

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Detalles Bibliográficos
Autores: Perez Daroca, Diego Raul, Llois, Ana Maria, Mosca, Hugo Osvaldo
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2016
País:Argentina
Institución:Consejo Nacional de Investigaciones Científicas y Técnicas
Repositorio:CONICET Digital (CONICET)
Idioma:inglés
OAI Identifier:oai:ri.conicet.gov.ar:11336/46580
Acceso en línea:http://hdl.handle.net/11336/46580
Access Level:acceso abierto
Palabra clave:Nuclear Fuels
Thorium Nitride
Point Defects
Ab Initio Calculations
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
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spelling Point defects in thorium nitride: A first-principles studyPerez Daroca, Diego RaulLlois, Ana MariaMosca, Hugo OsvaldoNuclear FuelsThorium NitridePoint DefectsAb Initio Calculationshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Thorium and its compounds (carbides and nitrides) are being investigated as possible materials to be used as nuclear fuels for Generation-IV reactors. As a first step in the research of these materials under irradiation, we study the formation energies and stability of point defects in thorium nitride by means of first-principles calculations within the framework of density functional theory. We focus on vacancies, interstitials, Frenkel pairs and Schottky defects. We found that N and Th vacancies have almost the same formation energy and that the most energetically favorable defects of all studied in this work are N interstitials. These kind of results for ThN, to the best authors' knowledge, have not been obtained previously, neither experimentally, nor theoretically.Fil: Perez Daroca, Diego Raul. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Llois, Ana Maria. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Mosca, Hugo Osvaldo. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaElsevier Science2016-07info: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/11336/46580Perez Daroca, Diego Raul; Llois, Ana Maria; Mosca, Hugo Osvaldo; Point defects in thorium nitride: A first-principles study; Elsevier Science; Journal of Nuclear Materials; 480; 7-2016; 1-60022-3115CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnucmat.2016.07.057info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311516304937info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2024-05-08T13:32:29Zoai:ri.conicet.gov.ar:11336/46580instacron: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:34982024-05-08 13:32:29.81CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Point defects in thorium nitride: A first-principles study
title Point defects in thorium nitride: A first-principles study
spellingShingle Point defects in thorium nitride: A first-principles study
Perez Daroca, Diego Raul
Nuclear Fuels
Thorium Nitride
Point Defects
Ab Initio Calculations
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
title_short Point defects in thorium nitride: A first-principles study
title_full Point defects in thorium nitride: A first-principles study
title_fullStr Point defects in thorium nitride: A first-principles study
title_full_unstemmed Point defects in thorium nitride: A first-principles study
title_sort Point defects in thorium nitride: A first-principles study
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 Nuclear Fuels
Thorium Nitride
Point Defects
Ab Initio Calculations
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
topic Nuclear Fuels
Thorium Nitride
Point Defects
Ab Initio Calculations
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
description Thorium and its compounds (carbides and nitrides) are being investigated as possible materials to be used as nuclear fuels for Generation-IV reactors. As a first step in the research of these materials under irradiation, we study the formation energies and stability of point defects in thorium nitride by means of first-principles calculations within the framework of density functional theory. We focus on vacancies, interstitials, Frenkel pairs and Schottky defects. We found that N and Th vacancies have almost the same formation energy and that the most energetically favorable defects of all studied in this work are N interstitials. These kind of results for ThN, to the best authors' knowledge, have not been obtained previously, neither experimentally, nor theoretically.
publishDate 2016
dc.date.none.fl_str_mv 2016-07
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/11336/46580
Perez Daroca, Diego Raul; Llois, Ana Maria; Mosca, Hugo Osvaldo; Point defects in thorium nitride: A first-principles study; Elsevier Science; Journal of Nuclear Materials; 480; 7-2016; 1-6
0022-3115
CONICET Digital
CONICET
url http://hdl.handle.net/11336/46580
identifier_str_mv Perez Daroca, Diego Raul; Llois, Ana Maria; Mosca, Hugo Osvaldo; Point defects in thorium nitride: A first-principles study; Elsevier Science; Journal of Nuclear Materials; 480; 7-2016; 1-6
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.2016.07.057
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311516304937
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
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
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 15.198674

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