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dc.contributor.author
Perez Daroca, Diego Raul  
dc.contributor.author
Jaroszewicz, Sebastian  
dc.contributor.author
Llois, Ana Maria  
dc.contributor.author
Mosca, Hugo Osvaldo  
dc.date.available
2018-02-06T21:16:05Z  
dc.date.issued
2014-07  
dc.identifier.citation
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  
dc.identifier.issn
0022-3115  
dc.identifier.uri
http://hdl.handle.net/11336/35903  
dc.description.abstract
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.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier Science  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Nuclear Materials  
dc.subject
Radiation Defects  
dc.subject
Actinides  
dc.subject.classification
Astronomía  
dc.subject.classification
Ciencias Físicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
First-principles study of point defects in thorium carbide  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2018-02-06T20:07:17Z  
dc.journal.volume
454  
dc.journal.number
1-3  
dc.journal.pagination
217-222  
dc.journal.pais
Países Bajos  
dc.journal.ciudad
Amsterdam  
dc.description.fil
Fil: Perez Daroca, Diego Raul. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina  
dc.description.fil
Fil: Jaroszewicz, Sebastian. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina  
dc.description.fil
Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina  
dc.description.fil
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  
dc.journal.title
Journal of Nuclear Materials  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.jnucmat.2014.07.046  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311514004851