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dc.contributor.author
Gargano, Pablo Hugo

dc.contributor.author
Kniznik, Laura

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Alonso, Paula Regina

dc.contributor.author
Forti, Mariano

dc.contributor.author
Rubiolo, Gerardo Hector

dc.date.available
2018-05-31T14:17:34Z
dc.date.issued
2016-09
dc.identifier.citation
Gargano, Pablo Hugo; Kniznik, Laura; Alonso, Paula Regina; Forti, Mariano; Rubiolo, Gerardo Hector; Concentration of constitutional and thermal defects in UAl4
; Elsevier Science; Journal of Nuclear Materials; 478; 9-2016; 74-82
dc.identifier.issn
0022-3115
dc.identifier.uri
http://hdl.handle.net/11336/46769
dc.description.abstract
The point defect structure of intermetallic compound oI20 UAl4 is investigated using a combination of the statistical mechanical Wagner–Schottky model and first-principles calculations within a projector augmented wave pseudopotential method in conjunction with the generalized gradient approximation. The formation energies of eight point defects were calculated taking into account the four sublattices. The point defect concentrations are calculated as function of temperature and deviation from stoichiometry. Our results show that the aluminum antisite is the constitutional point defect on the Al-rich side. At this off-stoichiometric side the dominant thermal defect is an interbranch defect where four constitutional antisite aluminum atoms are replaced by five uranium vacancies. The point defect effective formation energies are obtained and these results allow us to identify the antistructure bridge mechanism as the most probable for the diffusion for Al atoms in the Al-rich UAl4 intermetallic compound.
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-nd/2.5/ar/
dc.subject
Actinide Materials And Compounds
dc.subject
Point Defects
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Thermodynamic Properties
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Dft Calculations
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Otras Ciencias Físicas

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Ciencias Físicas

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CIENCIAS NATURALES Y EXACTAS

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Otras Ciencias Químicas

dc.subject.classification
Ciencias Químicas

dc.subject.classification
CIENCIAS NATURALES Y EXACTAS

dc.title
Concentration of constitutional and thermal defects in UAl4
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-05-30T14:30:32Z
dc.journal.volume
478
dc.journal.pagination
74-82
dc.journal.pais
Países Bajos

dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Gargano, Pablo Hugo. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Kniznik, Laura. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
dc.description.fil
Fil: Alonso, Paula Regina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Forti, Mariano. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
dc.description.fil
Fil: Rubiolo, Gerardo Hector. 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/https://dx.doi.org/10.1016/j.jnucmat.2016.05.040
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311516302355
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