Comparative study of H-atom location, electronic and chemical bonding in ideal and vacancy containing-FCC iron

Autores
Rey Saravia, D.; Juan, Alfredo; Brizuela, Graciela Petra; Simonetti, Sandra Isabel
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We studied one of the aspects of iron embrittlement in an FCC lattice with a vacancy in the presence of hydrogen as an impurity. The energy calculations were performed using the ASED method (Atom Superposition and Electron Delocalization). The electronic structures were analyzed by the YAeHMOP program (extended Hückel Molecular Orbital Package). H in bulk FCC iron prefers octahedral sites while in the presence of a vacancy it is located near the defect in a position shifted from the center of the hole. The formed Fe-H bond makes the Fe-Fe bonds first neighbors to the vacancy 28% weaker with respect to the H-free structure.
Fil: Rey Saravia, D.. Universidad Nacional del Sur. Departamento de Física; 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
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
Materia
Electronic Structure
Hydrogen
Iron
Modeling And Simulation
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:11336/69980
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/69980
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Comparative study of H-atom location, electronic and chemical bonding in ideal and vacancy containing-FCC ironRey Saravia, D.Juan, AlfredoBrizuela, Graciela PetraSimonetti, Sandra IsabelElectronic StructureHydrogenIronModeling And SimulationVacancyhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We studied one of the aspects of iron embrittlement in an FCC lattice with a vacancy in the presence of hydrogen as an impurity. The energy calculations were performed using the ASED method (Atom Superposition and Electron Delocalization). The electronic structures were analyzed by the YAeHMOP program (extended Hückel Molecular Orbital Package). H in bulk FCC iron prefers octahedral sites while in the presence of a vacancy it is located near the defect in a position shifted from the center of the hole. The formed Fe-H bond makes the Fe-Fe bonds first neighbors to the vacancy 28% weaker with respect to the H-free structure.Fil: Rey Saravia, D.. Universidad Nacional del Sur. Departamento de Física; 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; ArgentinaFil: 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; ArgentinaPergamon-Elsevier Science Ltd2009-10info: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/11336/69980Rey Saravia, D.; Juan, Alfredo; Brizuela, Graciela Petra; Simonetti, Sandra Isabel; Comparative study of H-atom location, electronic and chemical bonding in ideal and vacancy containing-FCC iron; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 34; 19; 10-2009; 8302-83070360-3199CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0360319909012610info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2009.08.026info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:00:21Zoai:ri.conicet.gov.ar:11336/69980instacron: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:34982025-09-10 13:00:22.272CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Comparative study of H-atom location, electronic and chemical bonding in ideal and vacancy containing-FCC iron
title Comparative study of H-atom location, electronic and chemical bonding in ideal and vacancy containing-FCC iron
spellingShingle Comparative study of H-atom location, electronic and chemical bonding in ideal and vacancy containing-FCC iron
Rey Saravia, D.
Electronic Structure
Hydrogen
Iron
Modeling And Simulation
Vacancy
title_short Comparative study of H-atom location, electronic and chemical bonding in ideal and vacancy containing-FCC iron
title_full Comparative study of H-atom location, electronic and chemical bonding in ideal and vacancy containing-FCC iron
title_fullStr Comparative study of H-atom location, electronic and chemical bonding in ideal and vacancy containing-FCC iron
title_full_unstemmed Comparative study of H-atom location, electronic and chemical bonding in ideal and vacancy containing-FCC iron
title_sort Comparative study of H-atom location, electronic and chemical bonding in ideal and vacancy containing-FCC iron
dc.creator.none.fl_str_mv Rey Saravia, D.
Juan, Alfredo
Brizuela, Graciela Petra
Simonetti, Sandra Isabel
author Rey Saravia, D.
author_facet Rey Saravia, D.
Juan, Alfredo
Brizuela, Graciela Petra
Simonetti, Sandra Isabel
author_role author
author2 Juan, Alfredo
Brizuela, Graciela Petra
Simonetti, Sandra Isabel
author2_role author
author
author
dc.subject.none.fl_str_mv Electronic Structure
Hydrogen
Iron
Modeling And Simulation
Vacancy
topic Electronic Structure
Hydrogen
Iron
Modeling And Simulation
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 We studied one of the aspects of iron embrittlement in an FCC lattice with a vacancy in the presence of hydrogen as an impurity. The energy calculations were performed using the ASED method (Atom Superposition and Electron Delocalization). The electronic structures were analyzed by the YAeHMOP program (extended Hückel Molecular Orbital Package). H in bulk FCC iron prefers octahedral sites while in the presence of a vacancy it is located near the defect in a position shifted from the center of the hole. The formed Fe-H bond makes the Fe-Fe bonds first neighbors to the vacancy 28% weaker with respect to the H-free structure.
Fil: Rey Saravia, D.. Universidad Nacional del Sur. Departamento de Física; 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
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
description We studied one of the aspects of iron embrittlement in an FCC lattice with a vacancy in the presence of hydrogen as an impurity. The energy calculations were performed using the ASED method (Atom Superposition and Electron Delocalization). The electronic structures were analyzed by the YAeHMOP program (extended Hückel Molecular Orbital Package). H in bulk FCC iron prefers octahedral sites while in the presence of a vacancy it is located near the defect in a position shifted from the center of the hole. The formed Fe-H bond makes the Fe-Fe bonds first neighbors to the vacancy 28% weaker with respect to the H-free structure.
publishDate 2009
dc.date.none.fl_str_mv 2009-10
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/11336/69980
Rey Saravia, D.; Juan, Alfredo; Brizuela, Graciela Petra; Simonetti, Sandra Isabel; Comparative study of H-atom location, electronic and chemical bonding in ideal and vacancy containing-FCC iron; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 34; 19; 10-2009; 8302-8307
0360-3199
CONICET Digital
CONICET
url http://hdl.handle.net/11336/69980
identifier_str_mv Rey Saravia, D.; Juan, Alfredo; Brizuela, Graciela Petra; Simonetti, Sandra Isabel; Comparative study of H-atom location, electronic and chemical bonding in ideal and vacancy containing-FCC iron; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 34; 19; 10-2009; 8302-8307
0360-3199
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/S0360319909012610
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2009.08.026
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 Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science 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 12.48226

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