Modeling of cation diffusion in oxygen ion conductors using molecular dynamics

Autores
Kilo, M.; Taylor, Marcela Andrea; Argirusis, C.; Borchardt, G.; Jackson, R.A.; Schulz, O.; Martin, M.; Weller, M.
Año de publicación
2004
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Cation diffusion in ionic conducting oxides is modelled using molecular dynamics (MD). As example systems LSGM (Sr- and Mg-doped LaGaO3; perovskite structure) and YSZ (Y-doped ZrO2; fluorite structure) were investigated. In both systems, cation diffusion is governed by diffusion via lattice vacancies and not via interstitials. In LSGM, the diffusion of all types of cations is correlated by the formation of a binary vacancy complex of two neighbouring vacancies on the A and B sites of the perovskite lattice, which are migrating together. This leads to very similar cation diffusion coefficients for all four cations. In YSZ, calculated diffusion coefficients of the two cations differ significantly (Y is five times faster than Zr), in good agreement with experiments. The calculated activation enthalpies were close to the experimental ones, indicating that cation diffusion is mainly governed by the migration enthalpy, while the formation enthalpy of a cation vacancy should be small. © 2004 Elsevier B.V. All rights reserved.
Fil: Kilo, M.. Institut für Metallurgie; Alemania
Fil: Taylor, Marcela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Institut für Metallurgie; Alemania
Fil: Argirusis, C.. Institut für Metallurgie; Alemania
Fil: Borchardt, G.. Institut für Metallurgie; Alemania
Fil: Jackson, R.A.. Keele University; Alemania
Fil: Schulz, O.. Institut für Physikalische Chemie I; Alemania
Fil: Martin, M.. Institut für Physikalische Chemie I; Alemania
Fil: Weller, M.. Max-Planck-Institut für Metallforschung; Alemania
Materia
Cation Diffusion
Lsgm
Molecular Dynamics
Ysz
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:11336/72465
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Modeling of cation diffusion in oxygen ion conductors using molecular dynamicsKilo, M.Taylor, Marcela AndreaArgirusis, C.Borchardt, G.Jackson, R.A.Schulz, O.Martin, M.Weller, M.Cation DiffusionLsgmMolecular DynamicsYszhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Cation diffusion in ionic conducting oxides is modelled using molecular dynamics (MD). As example systems LSGM (Sr- and Mg-doped LaGaO3; perovskite structure) and YSZ (Y-doped ZrO2; fluorite structure) were investigated. In both systems, cation diffusion is governed by diffusion via lattice vacancies and not via interstitials. In LSGM, the diffusion of all types of cations is correlated by the formation of a binary vacancy complex of two neighbouring vacancies on the A and B sites of the perovskite lattice, which are migrating together. This leads to very similar cation diffusion coefficients for all four cations. In YSZ, calculated diffusion coefficients of the two cations differ significantly (Y is five times faster than Zr), in good agreement with experiments. The calculated activation enthalpies were close to the experimental ones, indicating that cation diffusion is mainly governed by the migration enthalpy, while the formation enthalpy of a cation vacancy should be small. © 2004 Elsevier B.V. All rights reserved.Fil: Kilo, M.. Institut für Metallurgie; AlemaniaFil: Taylor, Marcela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Institut für Metallurgie; AlemaniaFil: Argirusis, C.. Institut für Metallurgie; AlemaniaFil: Borchardt, G.. Institut für Metallurgie; AlemaniaFil: Jackson, R.A.. Keele University; AlemaniaFil: Schulz, O.. Institut für Physikalische Chemie I; AlemaniaFil: Martin, M.. Institut für Physikalische Chemie I; AlemaniaFil: Weller, M.. Max-Planck-Institut für Metallforschung; AlemaniaElsevier Science2004-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/72465Kilo, M.; Taylor, Marcela Andrea; Argirusis, C.; Borchardt, G.; Jackson, R.A.; et al.; Modeling of cation diffusion in oxygen ion conductors using molecular dynamics; Elsevier Science; Solid State Ionics; 175; 1-4; 11-2004; 823-8270167-2738CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.ssi.2004.09.059info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0167273804006575info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:04:02Zoai:ri.conicet.gov.ar:11336/72465instacron: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:34982025-10-15 15:04:03.01CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Modeling of cation diffusion in oxygen ion conductors using molecular dynamics
title Modeling of cation diffusion in oxygen ion conductors using molecular dynamics
spellingShingle Modeling of cation diffusion in oxygen ion conductors using molecular dynamics
Kilo, M.
Cation Diffusion
Lsgm
Molecular Dynamics
Ysz
title_short Modeling of cation diffusion in oxygen ion conductors using molecular dynamics
title_full Modeling of cation diffusion in oxygen ion conductors using molecular dynamics
title_fullStr Modeling of cation diffusion in oxygen ion conductors using molecular dynamics
title_full_unstemmed Modeling of cation diffusion in oxygen ion conductors using molecular dynamics
title_sort Modeling of cation diffusion in oxygen ion conductors using molecular dynamics
dc.creator.none.fl_str_mv Kilo, M.
Taylor, Marcela Andrea
Argirusis, C.
Borchardt, G.
Jackson, R.A.
Schulz, O.
Martin, M.
Weller, M.
author Kilo, M.
author_facet Kilo, M.
Taylor, Marcela Andrea
Argirusis, C.
Borchardt, G.
Jackson, R.A.
Schulz, O.
Martin, M.
Weller, M.
author_role author
author2 Taylor, Marcela Andrea
Argirusis, C.
Borchardt, G.
Jackson, R.A.
Schulz, O.
Martin, M.
Weller, M.
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Cation Diffusion
Lsgm
Molecular Dynamics
Ysz
topic Cation Diffusion
Lsgm
Molecular Dynamics
Ysz
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Cation diffusion in ionic conducting oxides is modelled using molecular dynamics (MD). As example systems LSGM (Sr- and Mg-doped LaGaO3; perovskite structure) and YSZ (Y-doped ZrO2; fluorite structure) were investigated. In both systems, cation diffusion is governed by diffusion via lattice vacancies and not via interstitials. In LSGM, the diffusion of all types of cations is correlated by the formation of a binary vacancy complex of two neighbouring vacancies on the A and B sites of the perovskite lattice, which are migrating together. This leads to very similar cation diffusion coefficients for all four cations. In YSZ, calculated diffusion coefficients of the two cations differ significantly (Y is five times faster than Zr), in good agreement with experiments. The calculated activation enthalpies were close to the experimental ones, indicating that cation diffusion is mainly governed by the migration enthalpy, while the formation enthalpy of a cation vacancy should be small. © 2004 Elsevier B.V. All rights reserved.
Fil: Kilo, M.. Institut für Metallurgie; Alemania
Fil: Taylor, Marcela Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Institut für Metallurgie; Alemania
Fil: Argirusis, C.. Institut für Metallurgie; Alemania
Fil: Borchardt, G.. Institut für Metallurgie; Alemania
Fil: Jackson, R.A.. Keele University; Alemania
Fil: Schulz, O.. Institut für Physikalische Chemie I; Alemania
Fil: Martin, M.. Institut für Physikalische Chemie I; Alemania
Fil: Weller, M.. Max-Planck-Institut für Metallforschung; Alemania
description Cation diffusion in ionic conducting oxides is modelled using molecular dynamics (MD). As example systems LSGM (Sr- and Mg-doped LaGaO3; perovskite structure) and YSZ (Y-doped ZrO2; fluorite structure) were investigated. In both systems, cation diffusion is governed by diffusion via lattice vacancies and not via interstitials. In LSGM, the diffusion of all types of cations is correlated by the formation of a binary vacancy complex of two neighbouring vacancies on the A and B sites of the perovskite lattice, which are migrating together. This leads to very similar cation diffusion coefficients for all four cations. In YSZ, calculated diffusion coefficients of the two cations differ significantly (Y is five times faster than Zr), in good agreement with experiments. The calculated activation enthalpies were close to the experimental ones, indicating that cation diffusion is mainly governed by the migration enthalpy, while the formation enthalpy of a cation vacancy should be small. © 2004 Elsevier B.V. All rights reserved.
publishDate 2004
dc.date.none.fl_str_mv 2004-11
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/11336/72465
Kilo, M.; Taylor, Marcela Andrea; Argirusis, C.; Borchardt, G.; Jackson, R.A.; et al.; Modeling of cation diffusion in oxygen ion conductors using molecular dynamics; Elsevier Science; Solid State Ionics; 175; 1-4; 11-2004; 823-827
0167-2738
CONICET Digital
CONICET
url http://hdl.handle.net/11336/72465
identifier_str_mv Kilo, M.; Taylor, Marcela Andrea; Argirusis, C.; Borchardt, G.; Jackson, R.A.; et al.; Modeling of cation diffusion in oxygen ion conductors using molecular dynamics; Elsevier Science; Solid State Ionics; 175; 1-4; 11-2004; 823-827
0167-2738
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.ssi.2004.09.059
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0167273804006575
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
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score 13.22299

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