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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
2018-03-08T21:58:37Z
dc.date.issued
2015-03
dc.identifier.citation
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
dc.identifier.issn
0022-3115
dc.identifier.uri
http://hdl.handle.net/11336/38357
dc.description.abstract
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.
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-sa/2.5/ar/
dc.subject
Thorium Based Materials
dc.subject
Generation Iv Reactors
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Incorporation Energies
dc.subject
First Principles Study
dc.subject.classification
Astronomía
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
A first-principles study of He, Xe, Kr and O incorporation 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
2018-03-08T19:04:06Z
dc.journal.volume
460
dc.journal.pagination
216-220
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. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina
dc.description.fil
Fil: Mosca, Hugo Osvaldo. 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/url/https://www.sciencedirect.com/science/article/pii/S0022311515001099
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.jnucmat.2015.02.015


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