Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study

Autores
Gesari, Susana Beatriz; Irigoyen, Beatriz del Luján; Juan, Alfredo
Año de publicación
2006
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The ASED-MO theory is used to study the effects of H and the H{single bond}C and H{single bond}B pairs in the electronic structure of a Fe grain boundary (GB). The results obtained for H in a GB model are consistent with its behavior as a chemical embrittler. The total energies calculated for FeH, FeC and FeB clusters indicate that all interstitials segregate to the GB. C has the lowest energy, followed by B, and could compete with other impurities for the site location on the GB. The results obtained for FeCH and FeBH are consistent with the observed behavior of C and B as cohesion enhancers. A strong repulsive interaction between C and H and B and H atoms is developed if they occupy the nearest interstitial site on the GB. When C or B are present, the total energies are similar to that obtained for the FeH cluster. This indicates that H is displaced from the capped trigonal prism (CTP). Also, we do not detect any C{single bond}H or B{single bond}H interaction. Density of states (DOS) and crystal orbital overlap population (COOP) curves are used to shed more light on the interstitial-Fe GB interaction. The existence of strong metal-metalloid bonds is shown, which are primarily due to Fe 3d, 4s and C (or B) 2s, 2p interactions. © 2006 Elsevier B.V. All rights reserved.
Fil: Gesari, Susana Beatriz. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Irigoyen, Beatriz del Luján. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Materia
Computer Simulation
Electronic Structure
Embrittlement
Grain Boundary
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:11336/72532
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/72532
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical studyGesari, Susana BeatrizIrigoyen, Beatriz del LujánJuan, AlfredoComputer SimulationElectronic StructureEmbrittlementGrain BoundaryIronhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The ASED-MO theory is used to study the effects of H and the H{single bond}C and H{single bond}B pairs in the electronic structure of a Fe grain boundary (GB). The results obtained for H in a GB model are consistent with its behavior as a chemical embrittler. The total energies calculated for FeH, FeC and FeB clusters indicate that all interstitials segregate to the GB. C has the lowest energy, followed by B, and could compete with other impurities for the site location on the GB. The results obtained for FeCH and FeBH are consistent with the observed behavior of C and B as cohesion enhancers. A strong repulsive interaction between C and H and B and H atoms is developed if they occupy the nearest interstitial site on the GB. When C or B are present, the total energies are similar to that obtained for the FeH cluster. This indicates that H is displaced from the capped trigonal prism (CTP). Also, we do not detect any C{single bond}H or B{single bond}H interaction. Density of states (DOS) and crystal orbital overlap population (COOP) curves are used to shed more light on the interstitial-Fe GB interaction. The existence of strong metal-metalloid bonds is shown, which are primarily due to Fe 3d, 4s and C (or B) 2s, 2p interactions. © 2006 Elsevier B.V. All rights reserved.Fil: Gesari, Susana Beatriz. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Irigoyen, Beatriz del Luján. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaElsevier Science2006-12info: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/11336/72532Gesari, Susana Beatriz; Irigoyen, Beatriz del Luján; Juan, Alfredo; Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study; Elsevier Science; Applied Surface Science; 253; 4; 12-2006; 1939-19450169-4332CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2006.03.040info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S016943320600290Xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:22:25Zoai:ri.conicet.gov.ar:11336/72532instacron: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 11:22:26.202CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study
title Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study
spellingShingle Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study
Gesari, Susana Beatriz
Computer Simulation
Electronic Structure
Embrittlement
Grain Boundary
Iron
title_short Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study
title_full Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study
title_fullStr Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study
title_full_unstemmed Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study
title_sort Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study
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 Computer Simulation
Electronic Structure
Embrittlement
Grain Boundary
Iron
topic Computer Simulation
Electronic Structure
Embrittlement
Grain Boundary
Iron
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The ASED-MO theory is used to study the effects of H and the H{single bond}C and H{single bond}B pairs in the electronic structure of a Fe grain boundary (GB). The results obtained for H in a GB model are consistent with its behavior as a chemical embrittler. The total energies calculated for FeH, FeC and FeB clusters indicate that all interstitials segregate to the GB. C has the lowest energy, followed by B, and could compete with other impurities for the site location on the GB. The results obtained for FeCH and FeBH are consistent with the observed behavior of C and B as cohesion enhancers. A strong repulsive interaction between C and H and B and H atoms is developed if they occupy the nearest interstitial site on the GB. When C or B are present, the total energies are similar to that obtained for the FeH cluster. This indicates that H is displaced from the capped trigonal prism (CTP). Also, we do not detect any C{single bond}H or B{single bond}H interaction. Density of states (DOS) and crystal orbital overlap population (COOP) curves are used to shed more light on the interstitial-Fe GB interaction. The existence of strong metal-metalloid bonds is shown, which are primarily due to Fe 3d, 4s and C (or B) 2s, 2p interactions. © 2006 Elsevier B.V. All rights reserved.
Fil: Gesari, Susana Beatriz. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Irigoyen, Beatriz del Luján. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
description The ASED-MO theory is used to study the effects of H and the H{single bond}C and H{single bond}B pairs in the electronic structure of a Fe grain boundary (GB). The results obtained for H in a GB model are consistent with its behavior as a chemical embrittler. The total energies calculated for FeH, FeC and FeB clusters indicate that all interstitials segregate to the GB. C has the lowest energy, followed by B, and could compete with other impurities for the site location on the GB. The results obtained for FeCH and FeBH are consistent with the observed behavior of C and B as cohesion enhancers. A strong repulsive interaction between C and H and B and H atoms is developed if they occupy the nearest interstitial site on the GB. When C or B are present, the total energies are similar to that obtained for the FeH cluster. This indicates that H is displaced from the capped trigonal prism (CTP). Also, we do not detect any C{single bond}H or B{single bond}H interaction. Density of states (DOS) and crystal orbital overlap population (COOP) curves are used to shed more light on the interstitial-Fe GB interaction. The existence of strong metal-metalloid bonds is shown, which are primarily due to Fe 3d, 4s and C (or B) 2s, 2p interactions. © 2006 Elsevier B.V. All rights reserved.
publishDate 2006
dc.date.none.fl_str_mv 2006-12
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/11336/72532
Gesari, Susana Beatriz; Irigoyen, Beatriz del Luján; Juan, Alfredo; Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study; Elsevier Science; Applied Surface Science; 253; 4; 12-2006; 1939-1945
0169-4332
CONICET Digital
CONICET
url http://hdl.handle.net/11336/72532
identifier_str_mv Gesari, Susana Beatriz; Irigoyen, Beatriz del Luján; Juan, Alfredo; Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study; Elsevier Science; Applied Surface Science; 253; 4; 12-2006; 1939-1945
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/doi/10.1016/j.apsusc.2006.03.040
info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S016943320600290X
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 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
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score 12.982451

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