First-principles appraisal of solute ultra-fast diffusion in hcp Zr and Ti

Autores
Pasianot, Roberto Cesar; Perez, Rodolfo Ariel
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
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
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
Materia
Ab-Initio
Solute Diffusion
Zr Ti
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/21958
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/21958
network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling First-principles appraisal of solute ultra-fast diffusion in hcp Zr and TiPasianot, Roberto CesarPerez, Rodolfo ArielAb-InitioSolute DiffusionZr TiWe 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.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; ArgentinaFil: 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; ArgentinaElsevier2013-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/21958Pasianot, 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; 158-1610022-3115CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022311512006150info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnucmat.2012.11.029info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:00:18Zoai:ri.conicet.gov.ar:11336/21958instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 10:00:18.446CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv First-principles appraisal of solute ultra-fast diffusion in hcp Zr and Ti
title First-principles appraisal of solute ultra-fast diffusion in hcp Zr and Ti
spellingShingle First-principles appraisal of solute ultra-fast diffusion in hcp Zr and Ti
Pasianot, Roberto Cesar
Ab-Initio
Solute Diffusion
Zr Ti
title_short First-principles appraisal of solute ultra-fast diffusion in hcp Zr and Ti
title_full First-principles appraisal of solute ultra-fast diffusion in hcp Zr and Ti
title_fullStr First-principles appraisal of solute ultra-fast diffusion in hcp Zr and Ti
title_full_unstemmed First-principles appraisal of solute ultra-fast diffusion in hcp Zr and Ti
title_sort First-principles appraisal of solute ultra-fast diffusion in hcp Zr and Ti
dc.creator.none.fl_str_mv Pasianot, Roberto Cesar
Perez, Rodolfo Ariel
author Pasianot, Roberto Cesar
author_facet Pasianot, Roberto Cesar
Perez, Rodolfo Ariel
author_role author
author2 Perez, Rodolfo Ariel
author2_role author
dc.subject.none.fl_str_mv Ab-Initio
Solute Diffusion
Zr Ti
topic Ab-Initio
Solute Diffusion
Zr Ti
dc.description.none.fl_txt_mv 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.
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
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
description 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.
publishDate 2013
dc.date.none.fl_str_mv 2013-03
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/21958
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
0022-3115
CONICET Digital
CONICET
url http://hdl.handle.net/11336/21958
identifier_str_mv 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
0022-3115
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022311512006150
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnucmat.2012.11.029
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1842269630980161536
score 13.13397

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