A DFT study of H solubility and diffusion in the Fe-Cr system

Autores
Bruzzoni, Pablo; Pasianot, Roberto Cesar
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Density functional theory (DFT) has been used to study the interaction of H with the Fe-Cr system, in particular Fe15Cr. We found that the Cr substitutional atom repeals H; consistently, the H diffusion coefficient is predicted to be reduced in ∼13% with respect to the pure Fe matrix. Moreover, a reduction of approximately one order of magnitude in the H permeation coefficient with respect to pure Fe is also predicted; the result agrees well with experimental data for 9–12% Cr steels and Fe-Cr alloys, and is attributed mainly to solubility effects. As a complementary study, the (absolute) diffusion coefficient of H in pure Fe was evaluated, obtaining good agreement with experimental data and revealing sizable quantum effects in the temperature range of measurements. Highly converged DFT calculations, that kept errors at a feasible minimum, played an essential role in all these results.
Fil: Bruzzoni, Pablo. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Pasianot, Roberto Cesar. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
Materia
DENSITY FUNCTIONAL THEORY
FE-CR ALLOYS
HYDROGEN DIFFUSION
HYDROGEN PERMEATION
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:11336/162850
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/162850
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A DFT study of H solubility and diffusion in the Fe-Cr systemBruzzoni, PabloPasianot, Roberto CesarDENSITY FUNCTIONAL THEORYFE-CR ALLOYSHYDROGEN DIFFUSIONHYDROGEN PERMEATIONhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Density functional theory (DFT) has been used to study the interaction of H with the Fe-Cr system, in particular Fe15Cr. We found that the Cr substitutional atom repeals H; consistently, the H diffusion coefficient is predicted to be reduced in ∼13% with respect to the pure Fe matrix. Moreover, a reduction of approximately one order of magnitude in the H permeation coefficient with respect to pure Fe is also predicted; the result agrees well with experimental data for 9–12% Cr steels and Fe-Cr alloys, and is attributed mainly to solubility effects. As a complementary study, the (absolute) diffusion coefficient of H in pure Fe was evaluated, obtaining good agreement with experimental data and revealing sizable quantum effects in the temperature range of measurements. Highly converged DFT calculations, that kept errors at a feasible minimum, played an essential role in all these results.Fil: Bruzzoni, Pablo. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Pasianot, Roberto Cesar. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de San Martín. Instituto Sabato; ArgentinaElsevier2018-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/162850Bruzzoni, Pablo; Pasianot, Roberto Cesar; A DFT study of H solubility and diffusion in the Fe-Cr system; Elsevier; Computational Materials Science; 154; 11-2018; 243-2500927-0256CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.commatsci.2018.07.066info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:46:40Zoai:ri.conicet.gov.ar:11336/162850instacron: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 09:46:41.309CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A DFT study of H solubility and diffusion in the Fe-Cr system
title A DFT study of H solubility and diffusion in the Fe-Cr system
spellingShingle A DFT study of H solubility and diffusion in the Fe-Cr system
Bruzzoni, Pablo
DENSITY FUNCTIONAL THEORY
FE-CR ALLOYS
HYDROGEN DIFFUSION
HYDROGEN PERMEATION
title_short A DFT study of H solubility and diffusion in the Fe-Cr system
title_full A DFT study of H solubility and diffusion in the Fe-Cr system
title_fullStr A DFT study of H solubility and diffusion in the Fe-Cr system
title_full_unstemmed A DFT study of H solubility and diffusion in the Fe-Cr system
title_sort A DFT study of H solubility and diffusion in the Fe-Cr system
dc.creator.none.fl_str_mv Bruzzoni, Pablo
Pasianot, Roberto Cesar
author Bruzzoni, Pablo
author_facet Bruzzoni, Pablo
Pasianot, Roberto Cesar
author_role author
author2 Pasianot, Roberto Cesar
author2_role author
dc.subject.none.fl_str_mv DENSITY FUNCTIONAL THEORY
FE-CR ALLOYS
HYDROGEN DIFFUSION
HYDROGEN PERMEATION
topic DENSITY FUNCTIONAL THEORY
FE-CR ALLOYS
HYDROGEN DIFFUSION
HYDROGEN PERMEATION
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Density functional theory (DFT) has been used to study the interaction of H with the Fe-Cr system, in particular Fe15Cr. We found that the Cr substitutional atom repeals H; consistently, the H diffusion coefficient is predicted to be reduced in ∼13% with respect to the pure Fe matrix. Moreover, a reduction of approximately one order of magnitude in the H permeation coefficient with respect to pure Fe is also predicted; the result agrees well with experimental data for 9–12% Cr steels and Fe-Cr alloys, and is attributed mainly to solubility effects. As a complementary study, the (absolute) diffusion coefficient of H in pure Fe was evaluated, obtaining good agreement with experimental data and revealing sizable quantum effects in the temperature range of measurements. Highly converged DFT calculations, that kept errors at a feasible minimum, played an essential role in all these results.
Fil: Bruzzoni, Pablo. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Pasianot, Roberto Cesar. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
description Density functional theory (DFT) has been used to study the interaction of H with the Fe-Cr system, in particular Fe15Cr. We found that the Cr substitutional atom repeals H; consistently, the H diffusion coefficient is predicted to be reduced in ∼13% with respect to the pure Fe matrix. Moreover, a reduction of approximately one order of magnitude in the H permeation coefficient with respect to pure Fe is also predicted; the result agrees well with experimental data for 9–12% Cr steels and Fe-Cr alloys, and is attributed mainly to solubility effects. As a complementary study, the (absolute) diffusion coefficient of H in pure Fe was evaluated, obtaining good agreement with experimental data and revealing sizable quantum effects in the temperature range of measurements. Highly converged DFT calculations, that kept errors at a feasible minimum, played an essential role in all these results.
publishDate 2018
dc.date.none.fl_str_mv 2018-11
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/11336/162850
Bruzzoni, Pablo; Pasianot, Roberto Cesar; A DFT study of H solubility and diffusion in the Fe-Cr system; Elsevier; Computational Materials Science; 154; 11-2018; 243-250
0927-0256
CONICET Digital
CONICET
url http://hdl.handle.net/11336/162850
identifier_str_mv Bruzzoni, Pablo; Pasianot, Roberto Cesar; A DFT study of H solubility and diffusion in the Fe-Cr system; Elsevier; Computational Materials Science; 154; 11-2018; 243-250
0927-0256
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.commatsci.2018.07.066
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
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_ 1842268810052108288
score 13.13397

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