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dc.contributor.author
Perez Daroca, Diego Raul
dc.contributor.author
Llois, Ana Maria
dc.contributor.author
Mosca, Hugo Osvaldo
dc.date.available
2018-05-30T13:45:50Z
dc.date.issued
2016-07
dc.identifier.citation
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
dc.identifier.issn
0022-3115
dc.identifier.uri
http://hdl.handle.net/11336/46580
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
Nuclear Fuels
dc.subject
Thorium Nitride
dc.subject
Point Defects
dc.subject
Ab Initio Calculations
dc.subject.classification
Otras Ciencias Físicas
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Point defects in thorium nitride: A first-principles study
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-05-29T21:10:46Z
dc.journal.volume
480
dc.journal.pagination
1-6
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Perez Daroca, Diego Raul. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Llois, Ana Maria. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Mosca, Hugo Osvaldo. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.journal.title
Journal of Nuclear Materials
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.jnucmat.2016.07.057
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311516304937
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