The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen

Autores
Gonzalez, Estela Andrea; Jasen, Paula Verónica; Luna, Carla Romina; Bechthold, Pablo Ignacio; Juan, Alfredo; Brizuela, Graciela Petra
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The electronic structure and bonding in a B2 FeAl alloy with and without hydrogen interaction with a Fe antisite were computed using a density functional theoretical method. The hydrogen absorption turns out to be a favorable process. The hydrogen was found close to an octahedral site where one of its Al capped is replaced by a Fe antisite. The Fe-H distance is of 1.45 Å same as the Al-H distance. The density of states (DOS) curves show several peaks below the d metal band which is made up mostly of hydrogen based states (>50% H1s) while the metal contribution in this region includes mainly s and p orbitals. An electron transfer of nearby 0.21e- 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 atom 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 weakened nearly 41.5% after H absorption, while the Fe-Fe bond is only weakened 34.5%. H also develops a stronger bond with the Al atoms. The main bond is developed with Al being twice stronger than Fe-H.
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: Luna, Carla Romina. 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: Bechthold, Pablo Ignacio. 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: 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
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
Materia
Ab-Initio Calculations
Alloys
Defects
Electronic Structure
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:11336/68863
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/68863
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogenGonzalez, Estela AndreaJasen, Paula VerónicaLuna, Carla RominaBechthold, Pablo IgnacioJuan, AlfredoBrizuela, Graciela PetraAb-Initio CalculationsAlloysDefectsElectronic Structurehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The electronic structure and bonding in a B2 FeAl alloy with and without hydrogen interaction with a Fe antisite were computed using a density functional theoretical method. The hydrogen absorption turns out to be a favorable process. The hydrogen was found close to an octahedral site where one of its Al capped is replaced by a Fe antisite. The Fe-H distance is of 1.45 Å same as the Al-H distance. The density of states (DOS) curves show several peaks below the d metal band which is made up mostly of hydrogen based states (>50% H1s) while the metal contribution in this region includes mainly s and p orbitals. An electron transfer of nearby 0.21e- 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 atom 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 weakened nearly 41.5% after H absorption, while the Fe-Fe bond is only weakened 34.5%. H also develops a stronger bond with the Al atoms. The main bond is developed with Al being twice stronger than Fe-H.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: Luna, Carla Romina. 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: Bechthold, Pablo Ignacio. 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: 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; 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; ArgentinaElsevier Science2009-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/68863Gonzalez, Estela Andrea; Jasen, Paula Verónica; Luna, Carla Romina; Bechthold, Pablo Ignacio; Juan, Alfredo; et al.; The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen; Elsevier Science; Physica B: Condensed Matter; 404; 21; 8-2009; 4216-42200921-4526CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0921452609007005info:eu-repo/semantics/altIdentifier/doi/10.1016/j.physb.2009.08.020info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-05T10:40:08Zoai:ri.conicet.gov.ar:11336/68863instacron: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:34982025-11-05 10:40:08.329CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen
title The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen
spellingShingle The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen
Gonzalez, Estela Andrea
Ab-Initio Calculations
Alloys
Defects
Electronic Structure
title_short The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen
title_full The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen
title_fullStr The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen
title_full_unstemmed The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen
title_sort The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen
dc.creator.none.fl_str_mv Gonzalez, Estela Andrea
Jasen, Paula Verónica
Luna, Carla Romina
Bechthold, Pablo Ignacio
Juan, Alfredo
Brizuela, Graciela Petra
author Gonzalez, Estela Andrea
author_facet Gonzalez, Estela Andrea
Jasen, Paula Verónica
Luna, Carla Romina
Bechthold, Pablo Ignacio
Juan, Alfredo
Brizuela, Graciela Petra
author_role author
author2 Jasen, Paula Verónica
Luna, Carla Romina
Bechthold, Pablo Ignacio
Juan, Alfredo
Brizuela, Graciela Petra
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Ab-Initio Calculations
Alloys
Defects
Electronic Structure
topic Ab-Initio Calculations
Alloys
Defects
Electronic Structure
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The electronic structure and bonding in a B2 FeAl alloy with and without hydrogen interaction with a Fe antisite were computed using a density functional theoretical method. The hydrogen absorption turns out to be a favorable process. The hydrogen was found close to an octahedral site where one of its Al capped is replaced by a Fe antisite. The Fe-H distance is of 1.45 Å same as the Al-H distance. The density of states (DOS) curves show several peaks below the d metal band which is made up mostly of hydrogen based states (>50% H1s) while the metal contribution in this region includes mainly s and p orbitals. An electron transfer of nearby 0.21e- 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 atom 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 weakened nearly 41.5% after H absorption, while the Fe-Fe bond is only weakened 34.5%. H also develops a stronger bond with the Al atoms. The main bond is developed with Al being twice stronger than Fe-H.
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: Luna, Carla Romina. 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: Bechthold, Pablo Ignacio. 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: 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
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
description The electronic structure and bonding in a B2 FeAl alloy with and without hydrogen interaction with a Fe antisite were computed using a density functional theoretical method. The hydrogen absorption turns out to be a favorable process. The hydrogen was found close to an octahedral site where one of its Al capped is replaced by a Fe antisite. The Fe-H distance is of 1.45 Å same as the Al-H distance. The density of states (DOS) curves show several peaks below the d metal band which is made up mostly of hydrogen based states (>50% H1s) while the metal contribution in this region includes mainly s and p orbitals. An electron transfer of nearby 0.21e- 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 atom 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 weakened nearly 41.5% after H absorption, while the Fe-Fe bond is only weakened 34.5%. H also develops a stronger bond with the Al atoms. The main bond is developed with Al being twice stronger than Fe-H.
publishDate 2009
dc.date.none.fl_str_mv 2009-08
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/11336/68863
Gonzalez, Estela Andrea; Jasen, Paula Verónica; Luna, Carla Romina; Bechthold, Pablo Ignacio; Juan, Alfredo; et al.; The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen; Elsevier Science; Physica B: Condensed Matter; 404; 21; 8-2009; 4216-4220
0921-4526
CONICET Digital
CONICET
url http://hdl.handle.net/11336/68863
identifier_str_mv Gonzalez, Estela Andrea; Jasen, Paula Verónica; Luna, Carla Romina; Bechthold, Pablo Ignacio; Juan, Alfredo; et al.; The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen; Elsevier Science; Physica B: Condensed Matter; 404; 21; 8-2009; 4216-4220
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/https://www.sciencedirect.com/science/article/pii/S0921452609007005
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.physb.2009.08.020
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
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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