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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
2018-04-16T18:48:01Z  
dc.date.issued
2017-12  
dc.identifier.citation
Perez Daroca, Diego Raul; Llois, Ana Maria; Mosca, Hugo Osvaldo; Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations; Elsevier Science; Journal of Nuclear Materials; 496; 12-2017; 124-128  
dc.identifier.issn
0022-3115  
dc.identifier.uri
http://hdl.handle.net/11336/42169  
dc.description.abstract
Oxygen incorporation in nuclear fuel materials is an important issue deserving investigation due to its influence on thermophysical and structural properties. Even if there has been a renewed interest in thorium and thorium compounds in the last years, there is still not much research done on this topic. In this work, we study, by means of density functional theory calculations, the incorporation of oxygen in Th, ThC, and ThN. We analyze the electronic structure finding a characteristic peak to be attributed to oxygen incorporation. We also calculate incorporation and solution energies and obtain migration energies of oxygen through different paths finding that migration through vacancy sites is more energetically favorable than through interstitial ones.  
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
Thorium Compounds  
dc.subject
Oxygen Impurities  
dc.subject
Migration  
dc.subject
First-Principles Calculations  
dc.subject.classification
Física Nuclear  
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Ciencias Físicas  
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CIENCIAS NATURALES Y EXACTAS  
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Otras Ciencias Físicas  
dc.subject.classification
Ciencias Físicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2018-04-16T14:40:34Z  
dc.journal.volume
496  
dc.journal.pagination
124-128  
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. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina  
dc.description.fil
Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina  
dc.description.fil
Fil: Mosca, Hugo Osvaldo. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina  
dc.journal.title
Journal of Nuclear Materials  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311517310188  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.jnucmat.2017.09.023