The effect of interstitial hydrogen on the electronic structure of the B2 FeAl alloy

Autores
Gonzalez, Estela Andrea; Jasen, Paula Verónica; Brizuela, Graciela Petra; Juan, Alfredo; Nieminen, Risto
Año de publicación
2007
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The electronic structure and bonding in a B2 Fe-Al alloy with and without hydrogen as an interstitial atom were studied within the framework of the density functional theory and the findings compared with previous results in Fe an Al. The hydrogen absorption turns out to be a favorable process. The hydrogen was found near an Al octahedral site, the Al-H distance being shorter than that of Fe-H. The density of states (DOS) curves show several peaks below the d metal band which is made up mostly of hydrogen based states (>50% H 1s) while the metal contribution includes mainly s- and p-orbitals. An electron transfer of nearby 0.14 e- comes from the metal to the H. The overlap population values reveal metal-metal bond breaking, the intermetallic bond being the most affected. The H bond mainly with the Al atoms and the reported Fe-H overlap population is much lower than that corresponding to FePd alloys and BCC Fe. The changes in the overlap population show the Fe-Al bond is weakening nearly 53% after H absorption, while the Fe-Fe bond is only weakened 23%. © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.
Fil: Gonzalez, Estela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Jasen, Paula Verónica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Helsinki University of Technology; Finlandia
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Helsinki University of Technology; Finlandia
Fil: Nieminen, Risto. Helsinki University of Technology; Finlandia
Materia
Hydrogen
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:11336/70605
Acceder
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network_name_str CONICET Digital (CONICET)
spelling The effect of interstitial hydrogen on the electronic structure of the B2 FeAl alloyGonzalez, Estela AndreaJasen, Paula VerónicaBrizuela, Graciela PetraJuan, AlfredoNieminen, RistoHydrogenhttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2The electronic structure and bonding in a B2 Fe-Al alloy with and without hydrogen as an interstitial atom were studied within the framework of the density functional theory and the findings compared with previous results in Fe an Al. The hydrogen absorption turns out to be a favorable process. The hydrogen was found near an Al octahedral site, the Al-H distance being shorter than that of Fe-H. The density of states (DOS) curves show several peaks below the d metal band which is made up mostly of hydrogen based states (>50% H 1s) while the metal contribution includes mainly s- and p-orbitals. An electron transfer of nearby 0.14 e- comes from the metal to the H. The overlap population values reveal metal-metal bond breaking, the intermetallic bond being the most affected. The H bond mainly with the Al atoms and the reported Fe-H overlap population is much lower than that corresponding to FePd alloys and BCC Fe. The changes in the overlap population show the Fe-Al bond is weakening nearly 53% after H absorption, while the Fe-Fe bond is only weakened 23%. © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.Fil: Gonzalez, Estela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Jasen, Paula Verónica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Helsinki University of Technology; FinlandiaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Helsinki University of Technology; FinlandiaFil: Nieminen, Risto. Helsinki University of Technology; FinlandiaWiley VCH Verlag2007-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/70605Gonzalez, Estela Andrea; Jasen, Paula Verónica; Brizuela, Graciela Petra; Juan, Alfredo; Nieminen, Risto; The effect of interstitial hydrogen on the electronic structure of the B2 FeAl alloy; Wiley VCH Verlag; Physica Status Solidi B-basic Research; 244; 10; 10-2007; 3684-36940370-1972CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/pssb.200743076info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.200743076info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:36:38Zoai:ri.conicet.gov.ar:11336/70605instacron: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:34982025-10-22 11:36:38.907CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The effect of interstitial hydrogen on the electronic structure of the B2 FeAl alloy
title The effect of interstitial hydrogen on the electronic structure of the B2 FeAl alloy
spellingShingle The effect of interstitial hydrogen on the electronic structure of the B2 FeAl alloy
Gonzalez, Estela Andrea
Hydrogen
title_short The effect of interstitial hydrogen on the electronic structure of the B2 FeAl alloy
title_full The effect of interstitial hydrogen on the electronic structure of the B2 FeAl alloy
title_fullStr The effect of interstitial hydrogen on the electronic structure of the B2 FeAl alloy
title_full_unstemmed The effect of interstitial hydrogen on the electronic structure of the B2 FeAl alloy
title_sort The effect of interstitial hydrogen on the electronic structure of the B2 FeAl alloy
dc.creator.none.fl_str_mv Gonzalez, Estela Andrea
Jasen, Paula Verónica
Brizuela, Graciela Petra
Juan, Alfredo
Nieminen, Risto
author Gonzalez, Estela Andrea
author_facet Gonzalez, Estela Andrea
Jasen, Paula Verónica
Brizuela, Graciela Petra
Juan, Alfredo
Nieminen, Risto
author_role author
author2 Jasen, Paula Verónica
Brizuela, Graciela Petra
Juan, Alfredo
Nieminen, Risto
author2_role author
author
author
author
dc.subject.none.fl_str_mv Hydrogen
topic Hydrogen
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv The electronic structure and bonding in a B2 Fe-Al alloy with and without hydrogen as an interstitial atom were studied within the framework of the density functional theory and the findings compared with previous results in Fe an Al. The hydrogen absorption turns out to be a favorable process. The hydrogen was found near an Al octahedral site, the Al-H distance being shorter than that of Fe-H. The density of states (DOS) curves show several peaks below the d metal band which is made up mostly of hydrogen based states (>50% H 1s) while the metal contribution includes mainly s- and p-orbitals. An electron transfer of nearby 0.14 e- comes from the metal to the H. The overlap population values reveal metal-metal bond breaking, the intermetallic bond being the most affected. The H bond mainly with the Al atoms and the reported Fe-H overlap population is much lower than that corresponding to FePd alloys and BCC Fe. The changes in the overlap population show the Fe-Al bond is weakening nearly 53% after H absorption, while the Fe-Fe bond is only weakened 23%. © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.
Fil: Gonzalez, Estela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Jasen, Paula Verónica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Helsinki University of Technology; Finlandia
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Helsinki University of Technology; Finlandia
Fil: Nieminen, Risto. Helsinki University of Technology; Finlandia
description The electronic structure and bonding in a B2 Fe-Al alloy with and without hydrogen as an interstitial atom were studied within the framework of the density functional theory and the findings compared with previous results in Fe an Al. The hydrogen absorption turns out to be a favorable process. The hydrogen was found near an Al octahedral site, the Al-H distance being shorter than that of Fe-H. The density of states (DOS) curves show several peaks below the d metal band which is made up mostly of hydrogen based states (>50% H 1s) while the metal contribution includes mainly s- and p-orbitals. An electron transfer of nearby 0.14 e- comes from the metal to the H. The overlap population values reveal metal-metal bond breaking, the intermetallic bond being the most affected. The H bond mainly with the Al atoms and the reported Fe-H overlap population is much lower than that corresponding to FePd alloys and BCC Fe. The changes in the overlap population show the Fe-Al bond is weakening nearly 53% after H absorption, while the Fe-Fe bond is only weakened 23%. © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.
publishDate 2007
dc.date.none.fl_str_mv 2007-10
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/11336/70605
Gonzalez, Estela Andrea; Jasen, Paula Verónica; Brizuela, Graciela Petra; Juan, Alfredo; Nieminen, Risto; The effect of interstitial hydrogen on the electronic structure of the B2 FeAl alloy; Wiley VCH Verlag; Physica Status Solidi B-basic Research; 244; 10; 10-2007; 3684-3694
0370-1972
CONICET Digital
CONICET
url http://hdl.handle.net/11336/70605
identifier_str_mv Gonzalez, Estela Andrea; Jasen, Paula Verónica; Brizuela, Graciela Petra; Juan, Alfredo; Nieminen, Risto; The effect of interstitial hydrogen on the electronic structure of the B2 FeAl alloy; Wiley VCH Verlag; Physica Status Solidi B-basic Research; 244; 10; 10-2007; 3684-3694
0370-1972
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/pssb.200743076
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.200743076
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
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Wiley VCH Verlag
publisher.none.fl_str_mv Wiley VCH Verlag
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 12.982451

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