Binding energy of hydrogen to mixed and screw dislocation

Autores
Gesari, Susana Beatriz; Irigoyen, Beatriz del Luján; Juan, Alfredo
Año de publicación
2005
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We have studied the effect of hydrogen on the cohesion of two types of dislocation in bcc iron at an atomistic level, using the atom superposition and electron delocalization molecular orbital (ASED-MO) method. The most stable positions for one hydrogen at each dislocation core were determined. It was found that the total energy of the cluster decreases when the hydrogen is located at the core. This effect is higher in a mixed dislocation in accordance with the experimental data. The computed results show that hydrogen is a strong embrittler and that a decrease in the Fe-Fe overlap population plays a dominant role in the decohesion of the crystal structure.
Fil: Gesari, Susana Beatriz. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Irigoyen, Beatriz del Luján. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Materia
Bcc Iron
Bonding
Electronic Structure
Grain Boundary
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:11336/73534
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/73534
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Binding energy of hydrogen to mixed and screw dislocationGesari, Susana BeatrizIrigoyen, Beatriz del LujánJuan, AlfredoBcc IronBondingElectronic StructureGrain Boundaryhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We have studied the effect of hydrogen on the cohesion of two types of dislocation in bcc iron at an atomistic level, using the atom superposition and electron delocalization molecular orbital (ASED-MO) method. The most stable positions for one hydrogen at each dislocation core were determined. It was found that the total energy of the cluster decreases when the hydrogen is located at the core. This effect is higher in a mixed dislocation in accordance with the experimental data. The computed results show that hydrogen is a strong embrittler and that a decrease in the Fe-Fe overlap population plays a dominant role in the decohesion of the crystal structure.Fil: Gesari, Susana Beatriz. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Irigoyen, Beatriz del Luján. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaWorld Scientific2005-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/73534Gesari, Susana Beatriz; Irigoyen, Beatriz del Luján; Juan, Alfredo; Binding energy of hydrogen to mixed and screw dislocation; World Scientific; Surface Review And Letters; 12; 2; 4-2005; 227-2320218-625X1793-6667CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.worldscientific.com/doi/abs/10.1142/S0218625X05006986info:eu-repo/semantics/altIdentifier/doi/10.1142/S0218625X05006986info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:54:19Zoai:ri.conicet.gov.ar:11336/73534instacron: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:34982025-10-15 14:54:19.363CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Binding energy of hydrogen to mixed and screw dislocation
title Binding energy of hydrogen to mixed and screw dislocation
spellingShingle Binding energy of hydrogen to mixed and screw dislocation
Gesari, Susana Beatriz
Bcc Iron
Bonding
Electronic Structure
Grain Boundary
title_short Binding energy of hydrogen to mixed and screw dislocation
title_full Binding energy of hydrogen to mixed and screw dislocation
title_fullStr Binding energy of hydrogen to mixed and screw dislocation
title_full_unstemmed Binding energy of hydrogen to mixed and screw dislocation
title_sort Binding energy of hydrogen to mixed and screw dislocation
dc.creator.none.fl_str_mv Gesari, Susana Beatriz
Irigoyen, Beatriz del Luján
Juan, Alfredo
author Gesari, Susana Beatriz
author_facet Gesari, Susana Beatriz
Irigoyen, Beatriz del Luján
Juan, Alfredo
author_role author
author2 Irigoyen, Beatriz del Luján
Juan, Alfredo
author2_role author
author
dc.subject.none.fl_str_mv Bcc Iron
Bonding
Electronic Structure
Grain Boundary
topic Bcc Iron
Bonding
Electronic Structure
Grain Boundary
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 have studied the effect of hydrogen on the cohesion of two types of dislocation in bcc iron at an atomistic level, using the atom superposition and electron delocalization molecular orbital (ASED-MO) method. The most stable positions for one hydrogen at each dislocation core were determined. It was found that the total energy of the cluster decreases when the hydrogen is located at the core. This effect is higher in a mixed dislocation in accordance with the experimental data. The computed results show that hydrogen is a strong embrittler and that a decrease in the Fe-Fe overlap population plays a dominant role in the decohesion of the crystal structure.
Fil: Gesari, Susana Beatriz. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Irigoyen, Beatriz del Luján. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
description We have studied the effect of hydrogen on the cohesion of two types of dislocation in bcc iron at an atomistic level, using the atom superposition and electron delocalization molecular orbital (ASED-MO) method. The most stable positions for one hydrogen at each dislocation core were determined. It was found that the total energy of the cluster decreases when the hydrogen is located at the core. This effect is higher in a mixed dislocation in accordance with the experimental data. The computed results show that hydrogen is a strong embrittler and that a decrease in the Fe-Fe overlap population plays a dominant role in the decohesion of the crystal structure.
publishDate 2005
dc.date.none.fl_str_mv 2005-04
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/11336/73534
Gesari, Susana Beatriz; Irigoyen, Beatriz del Luján; Juan, Alfredo; Binding energy of hydrogen to mixed and screw dislocation; World Scientific; Surface Review And Letters; 12; 2; 4-2005; 227-232
0218-625X
1793-6667
CONICET Digital
CONICET
url http://hdl.handle.net/11336/73534
identifier_str_mv Gesari, Susana Beatriz; Irigoyen, Beatriz del Luján; Juan, Alfredo; Binding energy of hydrogen to mixed and screw dislocation; World Scientific; Surface Review And Letters; 12; 2; 4-2005; 227-232
0218-625X
1793-6667
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.worldscientific.com/doi/abs/10.1142/S0218625X05006986
info:eu-repo/semantics/altIdentifier/doi/10.1142/S0218625X05006986
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
dc.publisher.none.fl_str_mv World Scientific
publisher.none.fl_str_mv World Scientific
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_ 1846083075355705344
score 13.22299

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