Effect of manganese on grain boundary segregation of sulfur in iron

Autores
Gesari, Susana Beatriz; Pronsato, Maria Estela; Juan, Alfredo
Año de publicación
2007
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The ASED-MO theory was used to study the electronic effects of S and the S-Mn couple upon the chemical embrittlement of Fe grain boundaries. The results obtained for S alone in a model of grain boundary (GB) are consistent with its observed behavior as a chemical embrittling agent. It was found that the total energy of the cluster decreases when the S atom is located at the GB. When S segregate at the Fe GB containing Mn, the embrittlement process was modified. The crystal orbital overlap population (COOP) curves gives a measure of Fe-Fe bond weakening due to the segregated atoms at the GB. Our calculations show that Mn behaves as a weak embrittler on the Fe GB. The Fe-Mn bonds were strengthened, while Fe-Fe bonds of the capped trigonal prism of the GB (CTP) were weakened. On the other hand, when S segregate at the Mn/Fe cluster, some metallic bonds were resistant to chemical embrittlement. © 2007 Elsevier B.V. All rights reserved.
Fil: Gesari, Susana Beatriz. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Pronsato, Maria Estela. 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
Electronic States (Localized)
Grain Boundary
Metals
Surfaces And Interfaces
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:11336/70973
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Effect of manganese on grain boundary segregation of sulfur in ironGesari, Susana BeatrizPronsato, Maria EstelaJuan, AlfredoElectronic States (Localized)Grain BoundaryMetalsSurfaces And Interfaceshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The ASED-MO theory was used to study the electronic effects of S and the S-Mn couple upon the chemical embrittlement of Fe grain boundaries. The results obtained for S alone in a model of grain boundary (GB) are consistent with its observed behavior as a chemical embrittling agent. It was found that the total energy of the cluster decreases when the S atom is located at the GB. When S segregate at the Fe GB containing Mn, the embrittlement process was modified. The crystal orbital overlap population (COOP) curves gives a measure of Fe-Fe bond weakening due to the segregated atoms at the GB. Our calculations show that Mn behaves as a weak embrittler on the Fe GB. The Fe-Mn bonds were strengthened, while Fe-Fe bonds of the capped trigonal prism of the GB (CTP) were weakened. On the other hand, when S segregate at the Mn/Fe cluster, some metallic bonds were resistant to chemical embrittlement. © 2007 Elsevier B.V. All rights reserved.Fil: Gesari, Susana Beatriz. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Pronsato, Maria Estela. 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; ArgentinaElsevier Science2007-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/70973Gesari, Susana Beatriz; Pronsato, Maria Estela; Juan, Alfredo; Effect of manganese on grain boundary segregation of sulfur in iron; Elsevier Science; Applied Surface Science; 253; 14; 5-2007; 5939-59420169-4332CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0169433207000116info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2006.12.113info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:10:49Zoai:ri.conicet.gov.ar:11336/70973instacron: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 11:10:50.274CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Effect of manganese on grain boundary segregation of sulfur in iron
title Effect of manganese on grain boundary segregation of sulfur in iron
spellingShingle Effect of manganese on grain boundary segregation of sulfur in iron
Gesari, Susana Beatriz
Electronic States (Localized)
Grain Boundary
Metals
Surfaces And Interfaces
title_short Effect of manganese on grain boundary segregation of sulfur in iron
title_full Effect of manganese on grain boundary segregation of sulfur in iron
title_fullStr Effect of manganese on grain boundary segregation of sulfur in iron
title_full_unstemmed Effect of manganese on grain boundary segregation of sulfur in iron
title_sort Effect of manganese on grain boundary segregation of sulfur in iron
dc.creator.none.fl_str_mv Gesari, Susana Beatriz
Pronsato, Maria Estela
Juan, Alfredo
author Gesari, Susana Beatriz
author_facet Gesari, Susana Beatriz
Pronsato, Maria Estela
Juan, Alfredo
author_role author
author2 Pronsato, Maria Estela
Juan, Alfredo
author2_role author
author
dc.subject.none.fl_str_mv Electronic States (Localized)
Grain Boundary
Metals
Surfaces And Interfaces
topic Electronic States (Localized)
Grain Boundary
Metals
Surfaces And Interfaces
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 ASED-MO theory was used to study the electronic effects of S and the S-Mn couple upon the chemical embrittlement of Fe grain boundaries. The results obtained for S alone in a model of grain boundary (GB) are consistent with its observed behavior as a chemical embrittling agent. It was found that the total energy of the cluster decreases when the S atom is located at the GB. When S segregate at the Fe GB containing Mn, the embrittlement process was modified. The crystal orbital overlap population (COOP) curves gives a measure of Fe-Fe bond weakening due to the segregated atoms at the GB. Our calculations show that Mn behaves as a weak embrittler on the Fe GB. The Fe-Mn bonds were strengthened, while Fe-Fe bonds of the capped trigonal prism of the GB (CTP) were weakened. On the other hand, when S segregate at the Mn/Fe cluster, some metallic bonds were resistant to chemical embrittlement. © 2007 Elsevier B.V. All rights reserved.
Fil: Gesari, Susana Beatriz. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Pronsato, Maria Estela. 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 ASED-MO theory was used to study the electronic effects of S and the S-Mn couple upon the chemical embrittlement of Fe grain boundaries. The results obtained for S alone in a model of grain boundary (GB) are consistent with its observed behavior as a chemical embrittling agent. It was found that the total energy of the cluster decreases when the S atom is located at the GB. When S segregate at the Fe GB containing Mn, the embrittlement process was modified. The crystal orbital overlap population (COOP) curves gives a measure of Fe-Fe bond weakening due to the segregated atoms at the GB. Our calculations show that Mn behaves as a weak embrittler on the Fe GB. The Fe-Mn bonds were strengthened, while Fe-Fe bonds of the capped trigonal prism of the GB (CTP) were weakened. On the other hand, when S segregate at the Mn/Fe cluster, some metallic bonds were resistant to chemical embrittlement. © 2007 Elsevier B.V. All rights reserved.
publishDate 2007
dc.date.none.fl_str_mv 2007-05
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/11336/70973
Gesari, Susana Beatriz; Pronsato, Maria Estela; Juan, Alfredo; Effect of manganese on grain boundary segregation of sulfur in iron; Elsevier Science; Applied Surface Science; 253; 14; 5-2007; 5939-5942
0169-4332
CONICET Digital
CONICET
url http://hdl.handle.net/11336/70973
identifier_str_mv Gesari, Susana Beatriz; Pronsato, Maria Estela; Juan, Alfredo; Effect of manganese on grain boundary segregation of sulfur in iron; Elsevier Science; Applied Surface Science; 253; 14; 5-2007; 5939-5942
0169-4332
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.sciencedirect.com/science/article/pii/S0169433207000116
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2006.12.113
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
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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_ 1846781474503655424
score 12.982451

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