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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/69944
Ver los metadatos del registro completo
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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 Técnicas2025-09-03T10:08:56Zoai: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:34982025-09-03 10:08:57.14CONICET 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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1842270063348940800 |
score |
13.13397 |