Ab initio approach to the effect of Fe on the diffusion in hcp Zr II: The energy barriers

Autores
Pasianot, Roberto Cesar; Perez, Rodolfo Ariel; Ramunni, Viviana Patricia; Weissmann, Mariana Dorotea
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Using density functional theory calculations together with the Monomer method for the search of saddlepoints (combined for the first time with an ab initio algorithm), we obtain the vacancy formation energiesand the migration barriers for a-Zr self-diffusion and for the diffusion of interstitial impurities, includingthe ultra-fast diffuser Fe. Good agreement with measured diffusion coefficients is obtained, as a muchlower energy barrier for the ultra-fast diffuser is found. We also suggest a possible mechanism for theincrease in self-diffusion due to the Fe impurity, always present in the experimental samples.
Fil: Pasianot, Roberto Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
Fil: Perez, Rodolfo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
Fil: Ramunni, Viviana Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de General Sarmiento. Instituto de Ciencias; Argentina
Fil: Weissmann, Mariana Dorotea. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina
Materia
Ab.initio
Diffusion
Zr-hcp
Fe
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:11336/248330
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Ab initio approach to the effect of Fe on the diffusion in hcp Zr II: The energy barriersPasianot, Roberto CesarPerez, Rodolfo ArielRamunni, Viviana PatriciaWeissmann, Mariana DoroteaAb.initioDiffusionZr-hcpFehttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2Using density functional theory calculations together with the Monomer method for the search of saddlepoints (combined for the first time with an ab initio algorithm), we obtain the vacancy formation energiesand the migration barriers for a-Zr self-diffusion and for the diffusion of interstitial impurities, includingthe ultra-fast diffuser Fe. Good agreement with measured diffusion coefficients is obtained, as a muchlower energy barrier for the ultra-fast diffuser is found. We also suggest a possible mechanism for theincrease in self-diffusion due to the Fe impurity, always present in the experimental samples.Fil: Pasianot, Roberto Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; ArgentinaFil: Perez, Rodolfo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; ArgentinaFil: Ramunni, Viviana Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de General Sarmiento. Instituto de Ciencias; ArgentinaFil: Weissmann, Mariana Dorotea. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; ArgentinaElsevier Science2009-07info: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/11336/248330Pasianot, Roberto Cesar; Perez, Rodolfo Ariel; Ramunni, Viviana Patricia; Weissmann, Mariana Dorotea; Ab initio approach to the effect of Fe on the diffusion in hcp Zr II: The energy barriers; Elsevier Science; Journal of Nuclear Materials; 392; 1; 7-2009; 100-1040022-3115CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311509004711info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnucmat.2009.03.051info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:01:27Zoai:ri.conicet.gov.ar:11336/248330instacron: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 10:01:28.156CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Ab initio approach to the effect of Fe on the diffusion in hcp Zr II: The energy barriers
title Ab initio approach to the effect of Fe on the diffusion in hcp Zr II: The energy barriers
spellingShingle Ab initio approach to the effect of Fe on the diffusion in hcp Zr II: The energy barriers
Pasianot, Roberto Cesar
Ab.initio
Diffusion
Zr-hcp
Fe
title_short Ab initio approach to the effect of Fe on the diffusion in hcp Zr II: The energy barriers
title_full Ab initio approach to the effect of Fe on the diffusion in hcp Zr II: The energy barriers
title_fullStr Ab initio approach to the effect of Fe on the diffusion in hcp Zr II: The energy barriers
title_full_unstemmed Ab initio approach to the effect of Fe on the diffusion in hcp Zr II: The energy barriers
title_sort Ab initio approach to the effect of Fe on the diffusion in hcp Zr II: The energy barriers
dc.creator.none.fl_str_mv Pasianot, Roberto Cesar
Perez, Rodolfo Ariel
Ramunni, Viviana Patricia
Weissmann, Mariana Dorotea
author Pasianot, Roberto Cesar
author_facet Pasianot, Roberto Cesar
Perez, Rodolfo Ariel
Ramunni, Viviana Patricia
Weissmann, Mariana Dorotea
author_role author
author2 Perez, Rodolfo Ariel
Ramunni, Viviana Patricia
Weissmann, Mariana Dorotea
author2_role author
author
author
dc.subject.none.fl_str_mv Ab.initio
Diffusion
Zr-hcp
Fe
topic Ab.initio
Diffusion
Zr-hcp
Fe
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.5
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv Using density functional theory calculations together with the Monomer method for the search of saddlepoints (combined for the first time with an ab initio algorithm), we obtain the vacancy formation energiesand the migration barriers for a-Zr self-diffusion and for the diffusion of interstitial impurities, includingthe ultra-fast diffuser Fe. Good agreement with measured diffusion coefficients is obtained, as a muchlower energy barrier for the ultra-fast diffuser is found. We also suggest a possible mechanism for theincrease in self-diffusion due to the Fe impurity, always present in the experimental samples.
Fil: Pasianot, Roberto Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
Fil: Perez, Rodolfo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
Fil: Ramunni, Viviana Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de General Sarmiento. Instituto de Ciencias; Argentina
Fil: Weissmann, Mariana Dorotea. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina
description Using density functional theory calculations together with the Monomer method for the search of saddlepoints (combined for the first time with an ab initio algorithm), we obtain the vacancy formation energiesand the migration barriers for a-Zr self-diffusion and for the diffusion of interstitial impurities, includingthe ultra-fast diffuser Fe. Good agreement with measured diffusion coefficients is obtained, as a muchlower energy barrier for the ultra-fast diffuser is found. We also suggest a possible mechanism for theincrease in self-diffusion due to the Fe impurity, always present in the experimental samples.
publishDate 2009
dc.date.none.fl_str_mv 2009-07
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/11336/248330
Pasianot, Roberto Cesar; Perez, Rodolfo Ariel; Ramunni, Viviana Patricia; Weissmann, Mariana Dorotea; Ab initio approach to the effect of Fe on the diffusion in hcp Zr II: The energy barriers; Elsevier Science; Journal of Nuclear Materials; 392; 1; 7-2009; 100-104
0022-3115
CONICET Digital
CONICET
url http://hdl.handle.net/11336/248330
identifier_str_mv Pasianot, Roberto Cesar; Perez, Rodolfo Ariel; Ramunni, Viviana Patricia; Weissmann, Mariana Dorotea; Ab initio approach to the effect of Fe on the diffusion in hcp Zr II: The energy barriers; Elsevier Science; Journal of Nuclear Materials; 392; 1; 7-2009; 100-104
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/https://www.sciencedirect.com/science/article/pii/S0022311509004711
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnucmat.2009.03.051
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 Science
publisher.none.fl_str_mv Elsevier Science
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
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score 13.13397

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