Hydrogen and carbon interaction in a FeNi alloy with a vacancy

Autores
Gonzalez, Estela Andrea; Jasen, Paula Verónica; Gonzalez, Ruben Gabriel; Moro, Lilián Diana; Juan, Alfredo
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The bonding of hydrogen and carbon to Fe and Ni in a 50:50 alloy is analysed using density functional calculations. The changes in the electronic structure of a L10 alloy upon C and H introduction at a vacancy region are addressed and a comparison with H or C in pure metals is drawn. H in bulk FeNi alloy with a vacancy locates at a tetrahedral site shifted towards the vacancy. Instead, C prefers an octahedral site (Fe based). The vacancy acts as strong traps of both C and H. Fe-Ni atoms are initially more strongly bonded to each other due to the vacancy formation. Consequently, the Fe-Fe, Fe-Ni and Ni-Ni bond strengths are diminished as new metal-C or metal-H bonds are formed. The most affected bond is the Fe-Ni, whose overlap population decreases by 72%. An analysis of the orbital interaction reveals that the Fe-H bonding involves mainly the Fe 4s, H 1s and Ni 4s orbitals. In the case of the sequential absorption, the C-H interaction is almost zero at a distance of 2.72 Å. The main interactions of these interstitials are developed with either Fe or Ni. We also consider the absorption sequence (H first or C first) and its influence on the electronic structure. Our results could be relevant to understand some steps of the carburization process during thermal cracking operations where hydrogen atoms are present.
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: 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, Ruben Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca. Departamento de Ingeniería Mecanica; Argentina
Fil: Moro, Lilián Diana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. 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
Hydrogen
Alloys
Creep
Corrosion
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:11336/70118
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Hydrogen and carbon interaction in a FeNi alloy with a vacancyGonzalez, Estela AndreaJasen, Paula VerónicaGonzalez, Ruben GabrielMoro, Lilián DianaJuan, AlfredoHydrogenAlloysCreepCorrosionhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The bonding of hydrogen and carbon to Fe and Ni in a 50:50 alloy is analysed using density functional calculations. The changes in the electronic structure of a L10 alloy upon C and H introduction at a vacancy region are addressed and a comparison with H or C in pure metals is drawn. H in bulk FeNi alloy with a vacancy locates at a tetrahedral site shifted towards the vacancy. Instead, C prefers an octahedral site (Fe based). The vacancy acts as strong traps of both C and H. Fe-Ni atoms are initially more strongly bonded to each other due to the vacancy formation. Consequently, the Fe-Fe, Fe-Ni and Ni-Ni bond strengths are diminished as new metal-C or metal-H bonds are formed. The most affected bond is the Fe-Ni, whose overlap population decreases by 72%. An analysis of the orbital interaction reveals that the Fe-H bonding involves mainly the Fe 4s, H 1s and Ni 4s orbitals. In the case of the sequential absorption, the C-H interaction is almost zero at a distance of 2.72 Å. The main interactions of these interstitials are developed with either Fe or Ni. We also consider the absorption sequence (H first or C first) and its influence on the electronic structure. Our results could be relevant to understand some steps of the carburization process during thermal cracking operations where hydrogen atoms are present.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; ArgentinaFil: 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, Ruben Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca. Departamento de Ingeniería Mecanica; ArgentinaFil: Moro, Lilián Diana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. 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 Verlag2009-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/70118Gonzalez, Estela Andrea; Jasen, Paula Verónica; Gonzalez, Ruben Gabriel; Moro, Lilián Diana; Juan, Alfredo; Hydrogen and carbon interaction in a FeNi alloy with a vacancy; Wiley VCH Verlag; Physica Status Solidi B-basic Research; 246; 6; 6-2009; 1275-12850370-1972CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.200844443info:eu-repo/semantics/altIdentifier/doi/10.1002/pssb.200844443info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:11:57Zoai:ri.conicet.gov.ar:11336/70118instacron: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:34982025-09-10 13:11:57.953CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Hydrogen and carbon interaction in a FeNi alloy with a vacancy
title Hydrogen and carbon interaction in a FeNi alloy with a vacancy
spellingShingle Hydrogen and carbon interaction in a FeNi alloy with a vacancy
Gonzalez, Estela Andrea
Hydrogen
Alloys
Creep
Corrosion
title_short Hydrogen and carbon interaction in a FeNi alloy with a vacancy
title_full Hydrogen and carbon interaction in a FeNi alloy with a vacancy
title_fullStr Hydrogen and carbon interaction in a FeNi alloy with a vacancy
title_full_unstemmed Hydrogen and carbon interaction in a FeNi alloy with a vacancy
title_sort Hydrogen and carbon interaction in a FeNi alloy with a vacancy
dc.creator.none.fl_str_mv Gonzalez, Estela Andrea
Jasen, Paula Verónica
Gonzalez, Ruben Gabriel
Moro, Lilián Diana
Juan, Alfredo
author Gonzalez, Estela Andrea
author_facet Gonzalez, Estela Andrea
Jasen, Paula Verónica
Gonzalez, Ruben Gabriel
Moro, Lilián Diana
Juan, Alfredo
author_role author
author2 Jasen, Paula Verónica
Gonzalez, Ruben Gabriel
Moro, Lilián Diana
Juan, Alfredo
author2_role author
author
author
author
dc.subject.none.fl_str_mv Hydrogen
Alloys
Creep
Corrosion
topic Hydrogen
Alloys
Creep
Corrosion
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 hydrogen and carbon to Fe and Ni in a 50:50 alloy is analysed using density functional calculations. The changes in the electronic structure of a L10 alloy upon C and H introduction at a vacancy region are addressed and a comparison with H or C in pure metals is drawn. H in bulk FeNi alloy with a vacancy locates at a tetrahedral site shifted towards the vacancy. Instead, C prefers an octahedral site (Fe based). The vacancy acts as strong traps of both C and H. Fe-Ni atoms are initially more strongly bonded to each other due to the vacancy formation. Consequently, the Fe-Fe, Fe-Ni and Ni-Ni bond strengths are diminished as new metal-C or metal-H bonds are formed. The most affected bond is the Fe-Ni, whose overlap population decreases by 72%. An analysis of the orbital interaction reveals that the Fe-H bonding involves mainly the Fe 4s, H 1s and Ni 4s orbitals. In the case of the sequential absorption, the C-H interaction is almost zero at a distance of 2.72 Å. The main interactions of these interstitials are developed with either Fe or Ni. We also consider the absorption sequence (H first or C first) and its influence on the electronic structure. Our results could be relevant to understand some steps of the carburization process during thermal cracking operations where hydrogen atoms are present.
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: 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, Ruben Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca. Departamento de Ingeniería Mecanica; Argentina
Fil: Moro, Lilián Diana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. 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 hydrogen and carbon to Fe and Ni in a 50:50 alloy is analysed using density functional calculations. The changes in the electronic structure of a L10 alloy upon C and H introduction at a vacancy region are addressed and a comparison with H or C in pure metals is drawn. H in bulk FeNi alloy with a vacancy locates at a tetrahedral site shifted towards the vacancy. Instead, C prefers an octahedral site (Fe based). The vacancy acts as strong traps of both C and H. Fe-Ni atoms are initially more strongly bonded to each other due to the vacancy formation. Consequently, the Fe-Fe, Fe-Ni and Ni-Ni bond strengths are diminished as new metal-C or metal-H bonds are formed. The most affected bond is the Fe-Ni, whose overlap population decreases by 72%. An analysis of the orbital interaction reveals that the Fe-H bonding involves mainly the Fe 4s, H 1s and Ni 4s orbitals. In the case of the sequential absorption, the C-H interaction is almost zero at a distance of 2.72 Å. The main interactions of these interstitials are developed with either Fe or Ni. We also consider the absorption sequence (H first or C first) and its influence on the electronic structure. Our results could be relevant to understand some steps of the carburization process during thermal cracking operations where hydrogen atoms are present.
publishDate 2009
dc.date.none.fl_str_mv 2009-06
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/11336/70118
Gonzalez, Estela Andrea; Jasen, Paula Verónica; Gonzalez, Ruben Gabriel; Moro, Lilián Diana; Juan, Alfredo; Hydrogen and carbon interaction in a FeNi alloy with a vacancy; Wiley VCH Verlag; Physica Status Solidi B-basic Research; 246; 6; 6-2009; 1275-1285
0370-1972
CONICET Digital
CONICET
url http://hdl.handle.net/11336/70118
identifier_str_mv Gonzalez, Estela Andrea; Jasen, Paula Verónica; Gonzalez, Ruben Gabriel; Moro, Lilián Diana; Juan, Alfredo; Hydrogen and carbon interaction in a FeNi alloy with a vacancy; Wiley VCH Verlag; Physica Status Solidi B-basic Research; 246; 6; 6-2009; 1275-1285
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/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.200844443
info:eu-repo/semantics/altIdentifier/doi/10.1002/pssb.200844443
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
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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