Hydrogen embrittlement of a Fe-Cr-Ni alloy: Analysis of the physical and chemical processes in the early stage of stress corrosion cracking initiation

Autores
Simonetti, Sandra Isabel; Lanz, César Armando; Brizuela, Graciela Petra
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The interaction of two-hydrogen atoms in a zone of g-Fe55Cr25Ni20 alloy having a vacancy (V) was studied by the atom superposition and electron delocalization molecular orbital (ASED-MO) method. The impurities are located aligned both along [1e10] direction and with the vacancy, in the (111) plane. This behavior can be related with a lineal hydrogenevacancy clusterization, as a precursor to crack initiation. The electronic structure of the Fe, Cr and Ni atoms near the vacancy, changes after hydrogen’s location. The interactions mainly involve Fe 4px and Cr 4py atomic orbitals. The 3dx2 y2 ; 3dz2 and 3dxz metallic orbitals also have participation in the hydrogenealloy interactions. An electron transfer to the H atoms from the Fe, Cr and Ni nearest neighbor atoms contributes to form the new Hemetal bonds. The metalemetal bonds weakened as the new HeFe, HeCr, and HeNi pairs were formed. The Cr atoms have an important role in the embrittlent process; the strengths of the CreFe, CreCr and CreNi bonds are the most affected while the HeCr interaction has the highest overlap population. Same HeH interaction is observed and could be associated with the precursor of hydrogen bubble but it is far away to a typical H2 chemical bond. All the cited physical and chemical processes play a key role in subsequent localized corrosion nucleation such as the initiation of stress corrosion cracking.
Fil: Simonetti, Sandra Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; Argentina
Fil: Lanz, César Armando. Universidad Nacional del Sur. Departamento de Ingeniería; Argentina
Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina
Materia
COMPUTATIONAL TECHNIQUES
HYDROGEN EMBRITTLEMENT
IRON-NICKEL-CHROMIUM ALLOY
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:11336/2065
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/2065
network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Hydrogen embrittlement of a Fe-Cr-Ni alloy: Analysis of the physical and chemical processes in the early stage of stress corrosion cracking initiationSimonetti, Sandra IsabelLanz, César ArmandoBrizuela, Graciela PetraCOMPUTATIONAL TECHNIQUESHYDROGEN EMBRITTLEMENTIRON-NICKEL-CHROMIUM ALLOYhttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2The interaction of two-hydrogen atoms in a zone of g-Fe55Cr25Ni20 alloy having a vacancy (V) was studied by the atom superposition and electron delocalization molecular orbital (ASED-MO) method. The impurities are located aligned both along [1e10] direction and with the vacancy, in the (111) plane. This behavior can be related with a lineal hydrogenevacancy clusterization, as a precursor to crack initiation. The electronic structure of the Fe, Cr and Ni atoms near the vacancy, changes after hydrogen’s location. The interactions mainly involve Fe 4px and Cr 4py atomic orbitals. The 3dx2 y2 ; 3dz2 and 3dxz metallic orbitals also have participation in the hydrogenealloy interactions. An electron transfer to the H atoms from the Fe, Cr and Ni nearest neighbor atoms contributes to form the new Hemetal bonds. The metalemetal bonds weakened as the new HeFe, HeCr, and HeNi pairs were formed. The Cr atoms have an important role in the embrittlent process; the strengths of the CreFe, CreCr and CreNi bonds are the most affected while the HeCr interaction has the highest overlap population. Same HeH interaction is observed and could be associated with the precursor of hydrogen bubble but it is far away to a typical H2 chemical bond. All the cited physical and chemical processes play a key role in subsequent localized corrosion nucleation such as the initiation of stress corrosion cracking.Fil: Simonetti, Sandra Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; ArgentinaFil: Lanz, César Armando. Universidad Nacional del Sur. Departamento de Ingeniería; ArgentinaFil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; ArgentinaElsevier2013-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/2065Simonetti, Sandra Isabel; Lanz, César Armando; Brizuela, Graciela Petra; Hydrogen embrittlement of a Fe-Cr-Ni alloy: Analysis of the physical and chemical processes in the early stage of stress corrosion cracking initiation; Elsevier; Solid State Sciences; 15; 1-2013; 137-1411293-2558enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S1293255812003202info:eu-repo/semantics/altIdentifier/doi/10.1016/j.solidstatesciences.2012.10.006info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:04:18Zoai:ri.conicet.gov.ar:11336/2065instacron: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 10:04:18.469CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Hydrogen embrittlement of a Fe-Cr-Ni alloy: Analysis of the physical and chemical processes in the early stage of stress corrosion cracking initiation
title Hydrogen embrittlement of a Fe-Cr-Ni alloy: Analysis of the physical and chemical processes in the early stage of stress corrosion cracking initiation
spellingShingle Hydrogen embrittlement of a Fe-Cr-Ni alloy: Analysis of the physical and chemical processes in the early stage of stress corrosion cracking initiation
Simonetti, Sandra Isabel
COMPUTATIONAL TECHNIQUES
HYDROGEN EMBRITTLEMENT
IRON-NICKEL-CHROMIUM ALLOY
title_short Hydrogen embrittlement of a Fe-Cr-Ni alloy: Analysis of the physical and chemical processes in the early stage of stress corrosion cracking initiation
title_full Hydrogen embrittlement of a Fe-Cr-Ni alloy: Analysis of the physical and chemical processes in the early stage of stress corrosion cracking initiation
title_fullStr Hydrogen embrittlement of a Fe-Cr-Ni alloy: Analysis of the physical and chemical processes in the early stage of stress corrosion cracking initiation
title_full_unstemmed Hydrogen embrittlement of a Fe-Cr-Ni alloy: Analysis of the physical and chemical processes in the early stage of stress corrosion cracking initiation
title_sort Hydrogen embrittlement of a Fe-Cr-Ni alloy: Analysis of the physical and chemical processes in the early stage of stress corrosion cracking initiation
dc.creator.none.fl_str_mv Simonetti, Sandra Isabel
Lanz, César Armando
Brizuela, Graciela Petra
author Simonetti, Sandra Isabel
author_facet Simonetti, Sandra Isabel
Lanz, César Armando
Brizuela, Graciela Petra
author_role author
author2 Lanz, César Armando
Brizuela, Graciela Petra
author2_role author
author
dc.subject.none.fl_str_mv COMPUTATIONAL TECHNIQUES
HYDROGEN EMBRITTLEMENT
IRON-NICKEL-CHROMIUM ALLOY
topic COMPUTATIONAL TECHNIQUES
HYDROGEN EMBRITTLEMENT
IRON-NICKEL-CHROMIUM ALLOY
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.5
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv The interaction of two-hydrogen atoms in a zone of g-Fe55Cr25Ni20 alloy having a vacancy (V) was studied by the atom superposition and electron delocalization molecular orbital (ASED-MO) method. The impurities are located aligned both along [1e10] direction and with the vacancy, in the (111) plane. This behavior can be related with a lineal hydrogenevacancy clusterization, as a precursor to crack initiation. The electronic structure of the Fe, Cr and Ni atoms near the vacancy, changes after hydrogen’s location. The interactions mainly involve Fe 4px and Cr 4py atomic orbitals. The 3dx2 y2 ; 3dz2 and 3dxz metallic orbitals also have participation in the hydrogenealloy interactions. An electron transfer to the H atoms from the Fe, Cr and Ni nearest neighbor atoms contributes to form the new Hemetal bonds. The metalemetal bonds weakened as the new HeFe, HeCr, and HeNi pairs were formed. The Cr atoms have an important role in the embrittlent process; the strengths of the CreFe, CreCr and CreNi bonds are the most affected while the HeCr interaction has the highest overlap population. Same HeH interaction is observed and could be associated with the precursor of hydrogen bubble but it is far away to a typical H2 chemical bond. All the cited physical and chemical processes play a key role in subsequent localized corrosion nucleation such as the initiation of stress corrosion cracking.
Fil: Simonetti, Sandra Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; Argentina
Fil: Lanz, César Armando. Universidad Nacional del Sur. Departamento de Ingeniería; Argentina
Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina
description The interaction of two-hydrogen atoms in a zone of g-Fe55Cr25Ni20 alloy having a vacancy (V) was studied by the atom superposition and electron delocalization molecular orbital (ASED-MO) method. The impurities are located aligned both along [1e10] direction and with the vacancy, in the (111) plane. This behavior can be related with a lineal hydrogenevacancy clusterization, as a precursor to crack initiation. The electronic structure of the Fe, Cr and Ni atoms near the vacancy, changes after hydrogen’s location. The interactions mainly involve Fe 4px and Cr 4py atomic orbitals. The 3dx2 y2 ; 3dz2 and 3dxz metallic orbitals also have participation in the hydrogenealloy interactions. An electron transfer to the H atoms from the Fe, Cr and Ni nearest neighbor atoms contributes to form the new Hemetal bonds. The metalemetal bonds weakened as the new HeFe, HeCr, and HeNi pairs were formed. The Cr atoms have an important role in the embrittlent process; the strengths of the CreFe, CreCr and CreNi bonds are the most affected while the HeCr interaction has the highest overlap population. Same HeH interaction is observed and could be associated with the precursor of hydrogen bubble but it is far away to a typical H2 chemical bond. All the cited physical and chemical processes play a key role in subsequent localized corrosion nucleation such as the initiation of stress corrosion cracking.
publishDate 2013
dc.date.none.fl_str_mv 2013-01
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/11336/2065
Simonetti, Sandra Isabel; Lanz, César Armando; Brizuela, Graciela Petra; Hydrogen embrittlement of a Fe-Cr-Ni alloy: Analysis of the physical and chemical processes in the early stage of stress corrosion cracking initiation; Elsevier; Solid State Sciences; 15; 1-2013; 137-141
1293-2558
url http://hdl.handle.net/11336/2065
identifier_str_mv Simonetti, Sandra Isabel; Lanz, César Armando; Brizuela, Graciela Petra; Hydrogen embrittlement of a Fe-Cr-Ni alloy: Analysis of the physical and chemical processes in the early stage of stress corrosion cracking initiation; Elsevier; Solid State Sciences; 15; 1-2013; 137-141
1293-2558
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S1293255812003202
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.solidstatesciences.2012.10.006
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
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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
_version_ 1844613868217696256
score 13.070432

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