A computational study of hydrogen embrittlement phenomena in an iron nickel based alloy

Autores
Simonetti, Sandra Isabel; Brizuela, Graciela Petra; Juan, Alfredo
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The interaction between H atoms and a Fe50Ni50 alloy containing vacancies was studied. The energy of the system was calculated by the atom superposition and electron delocalization 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. The minimum energy position for the H atom in the vacancy region was found at 1.32 Å from the vacancy centre. The changes in the electronic structure of Fe and Ni atoms near the vacancies were analyzed. The interactions mainly involve Fe and Ni metal 4s and 4p atomic orbitals, the most important being the contribution of Fe orbitals. Fe–Fe, Fe–Ni and Ni–Ni bonds weakened as new Fe–H ones were formed. The effect of H atoms is limited to its first neighbours. The detrimental effect of H atoms on the metallic bonds can be related to the mechanism for H embrittlement.
Fil: Simonetti, Sandra Isabel. Universidad Tecnológica Nacional; Argentina. 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: 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
VACANCY
ALLOY
HYDROGEN
EMBRITTLEMENT
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/69944
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/69944
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A computational study of hydrogen embrittlement phenomena in an iron nickel based alloySimonetti, Sandra IsabelBrizuela, Graciela PetraJuan, AlfredoVACANCYALLOYHYDROGENEMBRITTLEMENThttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The interaction between H atoms and a Fe50Ni50 alloy containing vacancies was studied. The energy of the system was calculated by the atom superposition and electron delocalization 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. The minimum energy position for the H atom in the vacancy region was found at 1.32 Å from the vacancy centre. The changes in the electronic structure of Fe and Ni atoms near the vacancies were analyzed. The interactions mainly involve Fe and Ni metal 4s and 4p atomic orbitals, the most important being the contribution of Fe orbitals. Fe–Fe, Fe–Ni and Ni–Ni bonds weakened as new Fe–H ones were formed. The effect of H atoms is limited to its first neighbours. The detrimental effect of H atoms on the metallic bonds can be related to the mechanism for H embrittlement.Fil: Simonetti, Sandra Isabel. Universidad Tecnológica Nacional; Argentina. 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: 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; ArgentinaWrocław University of Science and Technology2009-01info: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/11336/69944Simonetti, Sandra Isabel; Brizuela, Graciela Petra; Juan, Alfredo; A computational study of hydrogen embrittlement phenomena in an iron nickel based alloy; Wrocław University of Science and Technology; Materials Science-Poland; 27; 2; 1-2009; 595-6012083-13312083-134XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.materialsscience.pwr.wroc.pl/index.php?id=5&vol=vol27no2&abst=5#a5info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:38:31Zoai:ri.conicet.gov.ar:11336/69944instacron: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:34982025-09-29 10:38:31.471CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A computational study of hydrogen embrittlement phenomena in an iron nickel based alloy
title A computational study of hydrogen embrittlement phenomena in an iron nickel based alloy
spellingShingle A computational study of hydrogen embrittlement phenomena in an iron nickel based alloy
Simonetti, Sandra Isabel
VACANCY
ALLOY
HYDROGEN
EMBRITTLEMENT
title_short A computational study of hydrogen embrittlement phenomena in an iron nickel based alloy
title_full A computational study of hydrogen embrittlement phenomena in an iron nickel based alloy
title_fullStr A computational study of hydrogen embrittlement phenomena in an iron nickel based alloy
title_full_unstemmed A computational study of hydrogen embrittlement phenomena in an iron nickel based alloy
title_sort A computational study of hydrogen embrittlement phenomena in an 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 VACANCY
ALLOY
HYDROGEN
EMBRITTLEMENT
topic VACANCY
ALLOY
HYDROGEN
EMBRITTLEMENT
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 H atoms and a Fe50Ni50 alloy containing vacancies was studied. The energy of the system was calculated by the atom superposition and electron delocalization 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. The minimum energy position for the H atom in the vacancy region was found at 1.32 Å from the vacancy centre. The changes in the electronic structure of Fe and Ni atoms near the vacancies were analyzed. The interactions mainly involve Fe and Ni metal 4s and 4p atomic orbitals, the most important being the contribution of Fe orbitals. Fe–Fe, Fe–Ni and Ni–Ni bonds weakened as new Fe–H ones were formed. The effect of H atoms is limited to its first neighbours. The detrimental effect of H atoms on the metallic bonds can be related to the mechanism for H embrittlement.
Fil: Simonetti, Sandra Isabel. Universidad Tecnológica Nacional; Argentina. 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: 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 H atoms and a Fe50Ni50 alloy containing vacancies was studied. The energy of the system was calculated by the atom superposition and electron delocalization 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. The minimum energy position for the H atom in the vacancy region was found at 1.32 Å from the vacancy centre. The changes in the electronic structure of Fe and Ni atoms near the vacancies were analyzed. The interactions mainly involve Fe and Ni metal 4s and 4p atomic orbitals, the most important being the contribution of Fe orbitals. Fe–Fe, Fe–Ni and Ni–Ni bonds weakened as new Fe–H ones were formed. The effect of H atoms is limited to its first neighbours. The detrimental effect of H atoms on the metallic bonds can be related to the mechanism for H embrittlement.
publishDate 2009
dc.date.none.fl_str_mv 2009-01
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/11336/69944
Simonetti, Sandra Isabel; Brizuela, Graciela Petra; Juan, Alfredo; A computational study of hydrogen embrittlement phenomena in an iron nickel based alloy; Wrocław University of Science and Technology; Materials Science-Poland; 27; 2; 1-2009; 595-601
2083-1331
2083-134X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/69944
identifier_str_mv Simonetti, Sandra Isabel; Brizuela, Graciela Petra; Juan, Alfredo; A computational study of hydrogen embrittlement phenomena in an iron nickel based alloy; Wrocław University of Science and Technology; Materials Science-Poland; 27; 2; 1-2009; 595-601
2083-1331
2083-134X
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.materialsscience.pwr.wroc.pl/index.php?id=5&vol=vol27no2&abst=5#a5
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Wrocław University of Science and Technology
publisher.none.fl_str_mv Wrocław University of Science and Technology
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 13.070432

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