Multiple hydrogen location in a vacancy region of a FCC iron-nickel-based alloy

Autores
Simonetti, Sandra Isabel; Brizuela, Graciela Petra; Juan, Alfredo
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The interaction between four-hydrogen atoms and a FCC FeNi-based alloy ideal structure having a vacancy (V) was studied using a cluster model and a semi-empirical theoretical method. The energy of the system was calculated by the atom superposition and electron delocalisation molecular orbital (ASED-MO) method. The electronic structure was studied using the concept of density of states (DOS) and crystal orbital overlap population (COOP) curves. After a sequential absorption, the hydrogen atoms are finally positioned at their energy minima configurations, near to the vacancy. The energy difference for H agglomeration was also computed. The vacancy-Hn complexes become less stable for n > 3. The changes in the electronic structure of Fe and Ni atoms near to the vacancy were also analysed. The interactions mainly involve Fe and Ni, 4s and 4p atomic orbitals. The contribution of 3d orbitals is much less important. The Fe-Fe, Fe-Ni and Ni-Ni bonds are weakened as new Fe-H, Ni-H and H-H pairs are formed. The effect of the H atoms is limited to its first neighbours. The detrimental effect of H atoms on the metallic bonds can be related to the decohesion mechanism for H embrittlement.
Fil: Simonetti, Sandra Isabel. 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. Universidad Tecnológica Nacional,Centro de Investigaciones en Mecánica Teórica y Aplicada - Bahia Blanca; 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
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
Materia
Alloy
Computer Modelling And Simulation
Electronic Structure
Hydrogen
Vacancy
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:11336/68722
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Multiple hydrogen location in a vacancy region of a FCC iron-nickel-based alloySimonetti, Sandra IsabelBrizuela, Graciela PetraJuan, AlfredoAlloyComputer Modelling And SimulationElectronic StructureHydrogenVacancyhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The interaction between four-hydrogen atoms and a FCC FeNi-based alloy ideal structure having a vacancy (V) was studied using a cluster model and a semi-empirical theoretical method. The energy of the system was calculated by the atom superposition and electron delocalisation molecular orbital (ASED-MO) method. The electronic structure was studied using the concept of density of states (DOS) and crystal orbital overlap population (COOP) curves. After a sequential absorption, the hydrogen atoms are finally positioned at their energy minima configurations, near to the vacancy. The energy difference for H agglomeration was also computed. The vacancy-Hn complexes become less stable for n > 3. The changes in the electronic structure of Fe and Ni atoms near to the vacancy were also analysed. The interactions mainly involve Fe and Ni, 4s and 4p atomic orbitals. The contribution of 3d orbitals is much less important. The Fe-Fe, Fe-Ni and Ni-Ni bonds are weakened as new Fe-H, Ni-H and H-H pairs are formed. The effect of the H atoms is limited to its first neighbours. The detrimental effect of H atoms on the metallic bonds can be related to the decohesion mechanism for H embrittlement.Fil: Simonetti, Sandra Isabel. 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. Universidad Tecnológica Nacional,Centro de Investigaciones en Mecánica Teórica y Aplicada - Bahia Blanca; 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; 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; ArgentinaTaylor & Francis Ltd2010-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/68722Simonetti, Sandra Isabel; Brizuela, Graciela Petra; Juan, Alfredo; Multiple hydrogen location in a vacancy region of a FCC iron-nickel-based alloy; Taylor & Francis Ltd; Molecular Physics; 108; 1; 10-2010; 79-860026-8976CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.tandfonline.com/doi/abs/10.1080/00268970903512847info:eu-repo/semantics/altIdentifier/doi/10.1080/00268970903512847info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:11:34Zoai:ri.conicet.gov.ar:11336/68722instacron: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 10:11:35.307CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Multiple hydrogen location in a vacancy region of a FCC iron-nickel-based alloy
title Multiple hydrogen location in a vacancy region of a FCC iron-nickel-based alloy
spellingShingle Multiple hydrogen location in a vacancy region of a FCC iron-nickel-based alloy
Simonetti, Sandra Isabel
Alloy
Computer Modelling And Simulation
Electronic Structure
Hydrogen
Vacancy
title_short Multiple hydrogen location in a vacancy region of a FCC iron-nickel-based alloy
title_full Multiple hydrogen location in a vacancy region of a FCC iron-nickel-based alloy
title_fullStr Multiple hydrogen location in a vacancy region of a FCC iron-nickel-based alloy
title_full_unstemmed Multiple hydrogen location in a vacancy region of a FCC iron-nickel-based alloy
title_sort Multiple hydrogen location in a vacancy region of a FCC iron-nickel-based alloy
dc.creator.none.fl_str_mv Simonetti, Sandra Isabel
Brizuela, Graciela Petra
Juan, Alfredo
author Simonetti, Sandra Isabel
author_facet Simonetti, Sandra Isabel
Brizuela, Graciela Petra
Juan, Alfredo
author_role author
author2 Brizuela, Graciela Petra
Juan, Alfredo
author2_role author
author
dc.subject.none.fl_str_mv Alloy
Computer Modelling And Simulation
Electronic Structure
Hydrogen
Vacancy
topic Alloy
Computer Modelling And Simulation
Electronic Structure
Hydrogen
Vacancy
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 interaction between four-hydrogen atoms and a FCC FeNi-based alloy ideal structure having a vacancy (V) was studied using a cluster model and a semi-empirical theoretical method. The energy of the system was calculated by the atom superposition and electron delocalisation molecular orbital (ASED-MO) method. The electronic structure was studied using the concept of density of states (DOS) and crystal orbital overlap population (COOP) curves. After a sequential absorption, the hydrogen atoms are finally positioned at their energy minima configurations, near to the vacancy. The energy difference for H agglomeration was also computed. The vacancy-Hn complexes become less stable for n > 3. The changes in the electronic structure of Fe and Ni atoms near to the vacancy were also analysed. The interactions mainly involve Fe and Ni, 4s and 4p atomic orbitals. The contribution of 3d orbitals is much less important. The Fe-Fe, Fe-Ni and Ni-Ni bonds are weakened as new Fe-H, Ni-H and H-H pairs are formed. The effect of the H atoms is limited to its first neighbours. The detrimental effect of H atoms on the metallic bonds can be related to the decohesion mechanism for H embrittlement.
Fil: Simonetti, Sandra Isabel. 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. Universidad Tecnológica Nacional,Centro de Investigaciones en Mecánica Teórica y Aplicada - Bahia Blanca; 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
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
description The interaction between four-hydrogen atoms and a FCC FeNi-based alloy ideal structure having a vacancy (V) was studied using a cluster model and a semi-empirical theoretical method. The energy of the system was calculated by the atom superposition and electron delocalisation molecular orbital (ASED-MO) method. The electronic structure was studied using the concept of density of states (DOS) and crystal orbital overlap population (COOP) curves. After a sequential absorption, the hydrogen atoms are finally positioned at their energy minima configurations, near to the vacancy. The energy difference for H agglomeration was also computed. The vacancy-Hn complexes become less stable for n > 3. The changes in the electronic structure of Fe and Ni atoms near to the vacancy were also analysed. The interactions mainly involve Fe and Ni, 4s and 4p atomic orbitals. The contribution of 3d orbitals is much less important. The Fe-Fe, Fe-Ni and Ni-Ni bonds are weakened as new Fe-H, Ni-H and H-H pairs are formed. The effect of the H atoms is limited to its first neighbours. The detrimental effect of H atoms on the metallic bonds can be related to the decohesion mechanism for H embrittlement.
publishDate 2010
dc.date.none.fl_str_mv 2010-10
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/11336/68722
Simonetti, Sandra Isabel; Brizuela, Graciela Petra; Juan, Alfredo; Multiple hydrogen location in a vacancy region of a FCC iron-nickel-based alloy; Taylor & Francis Ltd; Molecular Physics; 108; 1; 10-2010; 79-86
0026-8976
CONICET Digital
CONICET
url http://hdl.handle.net/11336/68722
identifier_str_mv Simonetti, Sandra Isabel; Brizuela, Graciela Petra; Juan, Alfredo; Multiple hydrogen location in a vacancy region of a FCC iron-nickel-based alloy; Taylor & Francis Ltd; Molecular Physics; 108; 1; 10-2010; 79-86
0026-8976
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.tandfonline.com/doi/abs/10.1080/00268970903512847
info:eu-repo/semantics/altIdentifier/doi/10.1080/00268970903512847
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
dc.publisher.none.fl_str_mv Taylor & Francis Ltd
publisher.none.fl_str_mv Taylor & Francis Ltd
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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