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dc.contributor.author
Pasianot, Roberto Cesar
dc.contributor.author
Perez, Rodolfo Ariel
dc.date.available
2017-08-07T18:41:49Z
dc.date.issued
2013-03
dc.identifier.citation
Pasianot, Roberto Cesar; Perez, Rodolfo Ariel; First-principles appraisal of solute ultra-fast diffusion in hcp Zr and Ti; Elsevier; Journal of Nuclear Materials; 434; 1-3; 3-2013; 158-161
dc.identifier.issn
0022-3115
dc.identifier.uri
http://hdl.handle.net/11336/21958
dc.description.abstract
We revisit the ultra-fast diffusion characteristics of Fe, Co, Ni, and Cu solutes, in the hcp hosts Ti and Zr, by using Density Functional Theory. The energetics of several point defect configurations, deemed relevant for solute diffusion, is evaluated. The results support the long standing beliefs that the diffusing species is interstitial in nature, and that some kind of complexing is involved at low temperatures. Though quantitative agreement with experiment is difficult to assess, we show that a rather simple dissociative model is able to rationalize the observed trends, in particular, why the Arrhenius graphs are straight for Ti whereas, generally, they are curved downwards for Zr.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Ab-Initio
dc.subject
Solute Diffusion
dc.subject
Zr Ti
dc.title
First-principles appraisal of solute ultra-fast diffusion in hcp Zr and Ti
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-08-07T15:56:11Z
dc.journal.volume
434
dc.journal.number
1-3
dc.journal.pagination
158-161
dc.journal.pais
Países Bajos
dc.journal.ciudad
Ámsterdam
dc.description.fil
Fil: Pasianot, Roberto Cesar. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Unidad de Actividad de Materiales (CAC); Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
dc.description.fil
Fil: Perez, Rodolfo Ariel. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Unidad de Actividad de Materiales (CAC); 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/http://www.sciencedirect.com/science/article/pii/S0022311512006150
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.jnucmat.2012.11.029
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