Ab-initio approach to study hydrogen diffusion in 9Cr steels

Autores
Ramunni, Viviana Patricia; Hurtado Noreña, Carolina; Bruzzoni, Pablo
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We calculate the equilibrium energies and migration barriers of Fe, Cr and H interstitial defects in alpha-FeX (X=Cr). We use the ab-initio electronic structure code, SIESTA, coupled to the monomer method to find activated states (or migration barriers), in order to study atomic defects diffusion. Ab-initio calculations reveal that in the presence of Cr the H migration barriers are higher than in pure a-Fe. On the other hand,our permeation tests on 9%Cr?91%Fe alloys reveal a permeation coefficient 10 times lower and a diffusion coefficient 200 times lower than in pure, annealed iron. Focusing on our experimental results, we explore very simple model of new H trapping sites and possible migration paths that can explain the experimental observations.
Fil: Ramunni, Viviana Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Unidad de Actividad de Materiales (CAC); Argentina
Fil: Hurtado Noreña, Carolina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Unidad de Actividad de Materiales (CAC); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Bruzzoni, Pablo. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Unidad de Actividad de Materiales (CAC); Argentina
Materia
9CR STEELS
AB-INITIO CALCULATIONS
DIFFUSION COEFFICIENT
H TRAPPING SITES
MIGRATION BARRIERS
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:11336/197010
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/197010
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Ab-initio approach to study hydrogen diffusion in 9Cr steelsRamunni, Viviana PatriciaHurtado Noreña, CarolinaBruzzoni, Pablo9CR STEELSAB-INITIO CALCULATIONSDIFFUSION COEFFICIENTH TRAPPING SITESMIGRATION BARRIERShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We calculate the equilibrium energies and migration barriers of Fe, Cr and H interstitial defects in alpha-FeX (X=Cr). We use the ab-initio electronic structure code, SIESTA, coupled to the monomer method to find activated states (or migration barriers), in order to study atomic defects diffusion. Ab-initio calculations reveal that in the presence of Cr the H migration barriers are higher than in pure a-Fe. On the other hand,our permeation tests on 9%Cr?91%Fe alloys reveal a permeation coefficient 10 times lower and a diffusion coefficient 200 times lower than in pure, annealed iron. Focusing on our experimental results, we explore very simple model of new H trapping sites and possible migration paths that can explain the experimental observations.Fil: Ramunni, Viviana Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Unidad de Actividad de Materiales (CAC); ArgentinaFil: Hurtado Noreña, Carolina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Unidad de Actividad de Materiales (CAC); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Bruzzoni, Pablo. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Unidad de Actividad de Materiales (CAC); ArgentinaElsevier Science2012-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/197010Ramunni, Viviana Patricia; Hurtado Noreña, Carolina; Bruzzoni, Pablo; Ab-initio approach to study hydrogen diffusion in 9Cr steels; Elsevier Science; Physica B: Condensed Matter; 407; 16; 8-2012; 3301-33040921-4526CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0921452611012865info:eu-repo/semantics/altIdentifier/doi/10.1016/j.physb.2011.12.093info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:47:43Zoai:ri.conicet.gov.ar:11336/197010instacron: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 09:47:43.874CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Ab-initio approach to study hydrogen diffusion in 9Cr steels
title Ab-initio approach to study hydrogen diffusion in 9Cr steels
spellingShingle Ab-initio approach to study hydrogen diffusion in 9Cr steels
Ramunni, Viviana Patricia
9CR STEELS
AB-INITIO CALCULATIONS
DIFFUSION COEFFICIENT
H TRAPPING SITES
MIGRATION BARRIERS
title_short Ab-initio approach to study hydrogen diffusion in 9Cr steels
title_full Ab-initio approach to study hydrogen diffusion in 9Cr steels
title_fullStr Ab-initio approach to study hydrogen diffusion in 9Cr steels
title_full_unstemmed Ab-initio approach to study hydrogen diffusion in 9Cr steels
title_sort Ab-initio approach to study hydrogen diffusion in 9Cr steels
dc.creator.none.fl_str_mv Ramunni, Viviana Patricia
Hurtado Noreña, Carolina
Bruzzoni, Pablo
author Ramunni, Viviana Patricia
author_facet Ramunni, Viviana Patricia
Hurtado Noreña, Carolina
Bruzzoni, Pablo
author_role author
author2 Hurtado Noreña, Carolina
Bruzzoni, Pablo
author2_role author
author
dc.subject.none.fl_str_mv 9CR STEELS
AB-INITIO CALCULATIONS
DIFFUSION COEFFICIENT
H TRAPPING SITES
MIGRATION BARRIERS
topic 9CR STEELS
AB-INITIO CALCULATIONS
DIFFUSION COEFFICIENT
H TRAPPING SITES
MIGRATION BARRIERS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We calculate the equilibrium energies and migration barriers of Fe, Cr and H interstitial defects in alpha-FeX (X=Cr). We use the ab-initio electronic structure code, SIESTA, coupled to the monomer method to find activated states (or migration barriers), in order to study atomic defects diffusion. Ab-initio calculations reveal that in the presence of Cr the H migration barriers are higher than in pure a-Fe. On the other hand,our permeation tests on 9%Cr?91%Fe alloys reveal a permeation coefficient 10 times lower and a diffusion coefficient 200 times lower than in pure, annealed iron. Focusing on our experimental results, we explore very simple model of new H trapping sites and possible migration paths that can explain the experimental observations.
Fil: Ramunni, Viviana Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Unidad de Actividad de Materiales (CAC); Argentina
Fil: Hurtado Noreña, Carolina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Unidad de Actividad de Materiales (CAC); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Bruzzoni, Pablo. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Unidad de Actividad de Materiales (CAC); Argentina
description We calculate the equilibrium energies and migration barriers of Fe, Cr and H interstitial defects in alpha-FeX (X=Cr). We use the ab-initio electronic structure code, SIESTA, coupled to the monomer method to find activated states (or migration barriers), in order to study atomic defects diffusion. Ab-initio calculations reveal that in the presence of Cr the H migration barriers are higher than in pure a-Fe. On the other hand,our permeation tests on 9%Cr?91%Fe alloys reveal a permeation coefficient 10 times lower and a diffusion coefficient 200 times lower than in pure, annealed iron. Focusing on our experimental results, we explore very simple model of new H trapping sites and possible migration paths that can explain the experimental observations.
publishDate 2012
dc.date.none.fl_str_mv 2012-08
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/11336/197010
Ramunni, Viviana Patricia; Hurtado Noreña, Carolina; Bruzzoni, Pablo; Ab-initio approach to study hydrogen diffusion in 9Cr steels; Elsevier Science; Physica B: Condensed Matter; 407; 16; 8-2012; 3301-3304
0921-4526
CONICET Digital
CONICET
url http://hdl.handle.net/11336/197010
identifier_str_mv Ramunni, Viviana Patricia; Hurtado Noreña, Carolina; Bruzzoni, Pablo; Ab-initio approach to study hydrogen diffusion in 9Cr steels; Elsevier Science; Physica B: Condensed Matter; 407; 16; 8-2012; 3301-3304
0921-4526
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/S0921452611012865
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.physb.2011.12.093
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
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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