The effect of carbon on the electronic structure of FeNi alloys with a stacking fault

Autores
Jasen, Paula Verónica; Gonzalez, Estela Andrea; Gonzalez, Ruben Gabriel; Moro, L; Juan, Alfredo
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The bonding of C to Fe and Ni in Fe50Ni50(L1 0) alloy with a stacking fault (SF) is analyzed using density runctional calculations (DFT). The changes in the electronic structure of the bulk alloy upon SF introduction and after C absorption is addressed. C locates in an octahedral site with Ni atoms in its base and capped with Fe atoms. The Fe-Ni and Ni-Ni bonding decrease while the Fe-Fe bonding increases when the SP is introduced. The effect of C is to reduce the Pe-Ni and Ni-Ni overlap population (OP) up to 75% of its original value, while the Fe-Fe OP only changes by 3.6%, Both Fe and Ni bond to C atom at a distance of 1.80 Å, which is close to that in Fe and Ni carbides metallic, clusters or C as a impurity at grain boundaries or dislocations. © 2008 WILEY-VCH Verlag GmbH & Co. KGaA.
Fil: Jasen, Paula Verónica. 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: Gonzalez, Estela Andrea. 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: Gonzalez, Ruben Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca. Departamento de Ingeniería Mecanica; Argentina
Fil: Moro, L. Universidad Nacional del Sur. Departamento de Física; Argentina. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca. Departamento de Ingeniería Mecanica; 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
Carbon
Alloy
Creep
Structure
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:11336/70597
Acceder
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network_name_str CONICET Digital (CONICET)
spelling The effect of carbon on the electronic structure of FeNi alloys with a stacking faultJasen, Paula VerónicaGonzalez, Estela AndreaGonzalez, Ruben GabrielMoro, LJuan, AlfredoCarbonAlloyCreepStructurehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The bonding of C to Fe and Ni in Fe50Ni50(L1 0) alloy with a stacking fault (SF) is analyzed using density runctional calculations (DFT). The changes in the electronic structure of the bulk alloy upon SF introduction and after C absorption is addressed. C locates in an octahedral site with Ni atoms in its base and capped with Fe atoms. The Fe-Ni and Ni-Ni bonding decrease while the Fe-Fe bonding increases when the SP is introduced. The effect of C is to reduce the Pe-Ni and Ni-Ni overlap population (OP) up to 75% of its original value, while the Fe-Fe OP only changes by 3.6%, Both Fe and Ni bond to C atom at a distance of 1.80 Å, which is close to that in Fe and Ni carbides metallic, clusters or C as a impurity at grain boundaries or dislocations. © 2008 WILEY-VCH Verlag GmbH & Co. KGaA.Fil: Jasen, Paula Verónica. 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: Gonzalez, Estela Andrea. 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: Gonzalez, Ruben Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca. Departamento de Ingeniería Mecanica; ArgentinaFil: Moro, L. Universidad Nacional del Sur. Departamento de Física; Argentina. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca. Departamento de Ingeniería Mecanica; 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; ArgentinaWiley VCH Verlag2008-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/70597Jasen, Paula Verónica; Gonzalez, Estela Andrea; Gonzalez, Ruben Gabriel; Moro, L; Juan, Alfredo; The effect of carbon on the electronic structure of FeNi alloys with a stacking fault; Wiley VCH Verlag; Physica Status Solidi B-basic Research; 245; 12; 12-2008; 2771-27780370-1972CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/pssb.200844199info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.200844199info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:38:59Zoai:ri.conicet.gov.ar:11336/70597instacron: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 09:38:59.806CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The effect of carbon on the electronic structure of FeNi alloys with a stacking fault
title The effect of carbon on the electronic structure of FeNi alloys with a stacking fault
spellingShingle The effect of carbon on the electronic structure of FeNi alloys with a stacking fault
Jasen, Paula Verónica
Carbon
Alloy
Creep
Structure
title_short The effect of carbon on the electronic structure of FeNi alloys with a stacking fault
title_full The effect of carbon on the electronic structure of FeNi alloys with a stacking fault
title_fullStr The effect of carbon on the electronic structure of FeNi alloys with a stacking fault
title_full_unstemmed The effect of carbon on the electronic structure of FeNi alloys with a stacking fault
title_sort The effect of carbon on the electronic structure of FeNi alloys with a stacking fault
dc.creator.none.fl_str_mv Jasen, Paula Verónica
Gonzalez, Estela Andrea
Gonzalez, Ruben Gabriel
Moro, L
Juan, Alfredo
author Jasen, Paula Verónica
author_facet Jasen, Paula Verónica
Gonzalez, Estela Andrea
Gonzalez, Ruben Gabriel
Moro, L
Juan, Alfredo
author_role author
author2 Gonzalez, Estela Andrea
Gonzalez, Ruben Gabriel
Moro, L
Juan, Alfredo
author2_role author
author
author
author
dc.subject.none.fl_str_mv Carbon
Alloy
Creep
Structure
topic Carbon
Alloy
Creep
Structure
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 bonding of C to Fe and Ni in Fe50Ni50(L1 0) alloy with a stacking fault (SF) is analyzed using density runctional calculations (DFT). The changes in the electronic structure of the bulk alloy upon SF introduction and after C absorption is addressed. C locates in an octahedral site with Ni atoms in its base and capped with Fe atoms. The Fe-Ni and Ni-Ni bonding decrease while the Fe-Fe bonding increases when the SP is introduced. The effect of C is to reduce the Pe-Ni and Ni-Ni overlap population (OP) up to 75% of its original value, while the Fe-Fe OP only changes by 3.6%, Both Fe and Ni bond to C atom at a distance of 1.80 Å, which is close to that in Fe and Ni carbides metallic, clusters or C as a impurity at grain boundaries or dislocations. © 2008 WILEY-VCH Verlag GmbH & Co. KGaA.
Fil: Jasen, Paula Verónica. 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: Gonzalez, Estela Andrea. 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: Gonzalez, Ruben Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca. Departamento de Ingeniería Mecanica; Argentina
Fil: Moro, L. Universidad Nacional del Sur. Departamento de Física; Argentina. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca. Departamento de Ingeniería Mecanica; 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 bonding of C to Fe and Ni in Fe50Ni50(L1 0) alloy with a stacking fault (SF) is analyzed using density runctional calculations (DFT). The changes in the electronic structure of the bulk alloy upon SF introduction and after C absorption is addressed. C locates in an octahedral site with Ni atoms in its base and capped with Fe atoms. The Fe-Ni and Ni-Ni bonding decrease while the Fe-Fe bonding increases when the SP is introduced. The effect of C is to reduce the Pe-Ni and Ni-Ni overlap population (OP) up to 75% of its original value, while the Fe-Fe OP only changes by 3.6%, Both Fe and Ni bond to C atom at a distance of 1.80 Å, which is close to that in Fe and Ni carbides metallic, clusters or C as a impurity at grain boundaries or dislocations. © 2008 WILEY-VCH Verlag GmbH & Co. KGaA.
publishDate 2008
dc.date.none.fl_str_mv 2008-12
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/11336/70597
Jasen, Paula Verónica; Gonzalez, Estela Andrea; Gonzalez, Ruben Gabriel; Moro, L; Juan, Alfredo; The effect of carbon on the electronic structure of FeNi alloys with a stacking fault; Wiley VCH Verlag; Physica Status Solidi B-basic Research; 245; 12; 12-2008; 2771-2778
0370-1972
CONICET Digital
CONICET
url http://hdl.handle.net/11336/70597
identifier_str_mv Jasen, Paula Verónica; Gonzalez, Estela Andrea; Gonzalez, Ruben Gabriel; Moro, L; Juan, Alfredo; The effect of carbon on the electronic structure of FeNi alloys with a stacking fault; Wiley VCH Verlag; Physica Status Solidi B-basic Research; 245; 12; 12-2008; 2771-2778
0370-1972
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/pssb.200844199
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.200844199
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
application/pdf
dc.publisher.none.fl_str_mv Wiley VCH Verlag
publisher.none.fl_str_mv Wiley VCH Verlag
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 13.070432

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