Comparative study of Fe-C-H interaction near line and point defects in iron structures

Autores
Simonetti, Sandra Isabel; Brizuela, Graciela Petra; Juan, Alfredo
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The FeCH interaction near defects in iron structures was studied using qualitative structure calculations in the framework of the atom superposition and electron delocalization molecular orbital. Calculations were performed using three Fe clusters to simulate an edge dislocation, a divacancy; both in bcc iron and a stacking fault in an fcc iron structure. In all cases, the most stable location for C atom inside the clusters was determined. Therefore, H atom was approximated to a minimum energy region where the C atom resides. The total energy of the cluster decreases when the C atom is located near the defects zone. In addition, the presence of C in the defects zone makes no favorable H accumulation. The C acts as an expeller of H in a way that reduces the hydrogen FeFe bonds weakening.
Fil: Simonetti, Sandra Isabel. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Brizuela, Graciela Petra. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Juan, Alfredo. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
Carbon
Computational Simulation
Defects
Embrittlement
Hydrogen
Iron
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:11336/71369
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/71369
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Comparative study of Fe-C-H interaction near line and point defects in iron structuresSimonetti, Sandra IsabelBrizuela, Graciela PetraJuan, AlfredoCarbonComputational SimulationDefectsEmbrittlementHydrogenIronhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The FeCH interaction near defects in iron structures was studied using qualitative structure calculations in the framework of the atom superposition and electron delocalization molecular orbital. Calculations were performed using three Fe clusters to simulate an edge dislocation, a divacancy; both in bcc iron and a stacking fault in an fcc iron structure. In all cases, the most stable location for C atom inside the clusters was determined. Therefore, H atom was approximated to a minimum energy region where the C atom resides. The total energy of the cluster decreases when the C atom is located near the defects zone. In addition, the presence of C in the defects zone makes no favorable H accumulation. The C acts as an expeller of H in a way that reduces the hydrogen FeFe bonds weakening.Fil: Simonetti, Sandra Isabel. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Brizuela, Graciela Petra. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Juan, Alfredo. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaWorld Scientific2008-06info: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/11336/71369Simonetti, Sandra Isabel; Brizuela, Graciela Petra; Juan, Alfredo; Comparative study of Fe-C-H interaction near line and point defects in iron structures; World Scientific; Surface Review And Letters; 15; 3; 6-2008; 221-2260218-625XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1142/S0218625X08011275info:eu-repo/semantics/altIdentifier/url/https://www.worldscientific.com/doi/10.1142/S0218625X08011275info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:32:25Zoai:ri.conicet.gov.ar:11336/71369instacron: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:34982025-10-22 11:32:25.605CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Comparative study of Fe-C-H interaction near line and point defects in iron structures
title Comparative study of Fe-C-H interaction near line and point defects in iron structures
spellingShingle Comparative study of Fe-C-H interaction near line and point defects in iron structures
Simonetti, Sandra Isabel
Carbon
Computational Simulation
Defects
Embrittlement
Hydrogen
Iron
title_short Comparative study of Fe-C-H interaction near line and point defects in iron structures
title_full Comparative study of Fe-C-H interaction near line and point defects in iron structures
title_fullStr Comparative study of Fe-C-H interaction near line and point defects in iron structures
title_full_unstemmed Comparative study of Fe-C-H interaction near line and point defects in iron structures
title_sort Comparative study of Fe-C-H interaction near line and point defects in iron structures
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 Carbon
Computational Simulation
Defects
Embrittlement
Hydrogen
Iron
topic Carbon
Computational Simulation
Defects
Embrittlement
Hydrogen
Iron
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 FeCH interaction near defects in iron structures was studied using qualitative structure calculations in the framework of the atom superposition and electron delocalization molecular orbital. Calculations were performed using three Fe clusters to simulate an edge dislocation, a divacancy; both in bcc iron and a stacking fault in an fcc iron structure. In all cases, the most stable location for C atom inside the clusters was determined. Therefore, H atom was approximated to a minimum energy region where the C atom resides. The total energy of the cluster decreases when the C atom is located near the defects zone. In addition, the presence of C in the defects zone makes no favorable H accumulation. The C acts as an expeller of H in a way that reduces the hydrogen FeFe bonds weakening.
Fil: Simonetti, Sandra Isabel. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Brizuela, Graciela Petra. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Juan, Alfredo. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description The FeCH interaction near defects in iron structures was studied using qualitative structure calculations in the framework of the atom superposition and electron delocalization molecular orbital. Calculations were performed using three Fe clusters to simulate an edge dislocation, a divacancy; both in bcc iron and a stacking fault in an fcc iron structure. In all cases, the most stable location for C atom inside the clusters was determined. Therefore, H atom was approximated to a minimum energy region where the C atom resides. The total energy of the cluster decreases when the C atom is located near the defects zone. In addition, the presence of C in the defects zone makes no favorable H accumulation. The C acts as an expeller of H in a way that reduces the hydrogen FeFe bonds weakening.
publishDate 2008
dc.date.none.fl_str_mv 2008-06
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/11336/71369
Simonetti, Sandra Isabel; Brizuela, Graciela Petra; Juan, Alfredo; Comparative study of Fe-C-H interaction near line and point defects in iron structures; World Scientific; Surface Review And Letters; 15; 3; 6-2008; 221-226
0218-625X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/71369
identifier_str_mv Simonetti, Sandra Isabel; Brizuela, Graciela Petra; Juan, Alfredo; Comparative study of Fe-C-H interaction near line and point defects in iron structures; World Scientific; Surface Review And Letters; 15; 3; 6-2008; 221-226
0218-625X
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1142/S0218625X08011275
info:eu-repo/semantics/altIdentifier/url/https://www.worldscientific.com/doi/10.1142/S0218625X08011275
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 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
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score 12.982451

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