Impact of doping on the ionic conductivity of ceria: A comprehensive model

Handle URI:
http://hdl.handle.net/10754/315805
Title:
Impact of doping on the ionic conductivity of ceria: A comprehensive model
Authors:
Wang, Hao; Chroneos, Alexander; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
Doped ceria is considered as an electrolyte for solid oxide fuel cell applications. The introduction of dopants in the ceria lattice will affect its electronic structure and, in turn, its ionic conductivity. Simulation of these issues using density functional theory becomes complicated by the random distribution of the constituent atoms. Here we use the generalized gradient approximation with on-site Coulomb interaction in conjunction with the special quasirandom structures method to investigate 18.75% and 25% Y, Gd, Sm, Pr, and La doped ceria. The calculated lattice constants and O migration energies allow us to explain the behavior of the conductivity as obtained in experiments.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
Citation:
Wang H, Chroneos A, Schwingenschlögl U (2013) Impact of doping on the ionic conductivity of ceria: A comprehensive model. The Journal of Chemical Physics 138: 224705. doi:10.1063/1.4809986.
Publisher:
American Institute of Physics
Journal:
The Journal of Chemical Physics
Issue Date:
13-Jun-2013
DOI:
10.1063/1.4809986
Type:
Article
ISSN:
00219606
Additional Links:
http://scitation.aip.org/content/aip/journal/jcp/138/22/10.1063/1.4809986
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorWang, Haoen
dc.contributor.authorChroneos, Alexanderen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2014-04-13T14:40:43Z-
dc.date.available2014-04-13T14:40:43Z-
dc.date.issued2013-06-13en
dc.identifier.citationWang H, Chroneos A, Schwingenschlögl U (2013) Impact of doping on the ionic conductivity of ceria: A comprehensive model. The Journal of Chemical Physics 138: 224705. doi:10.1063/1.4809986.en
dc.identifier.issn00219606en
dc.identifier.doi10.1063/1.4809986en
dc.identifier.urihttp://hdl.handle.net/10754/315805en
dc.description.abstractDoped ceria is considered as an electrolyte for solid oxide fuel cell applications. The introduction of dopants in the ceria lattice will affect its electronic structure and, in turn, its ionic conductivity. Simulation of these issues using density functional theory becomes complicated by the random distribution of the constituent atoms. Here we use the generalized gradient approximation with on-site Coulomb interaction in conjunction with the special quasirandom structures method to investigate 18.75% and 25% Y, Gd, Sm, Pr, and La doped ceria. The calculated lattice constants and O migration energies allow us to explain the behavior of the conductivity as obtained in experiments.en
dc.language.isoenen
dc.publisherAmerican Institute of Physicsen
dc.relation.urlhttp://scitation.aip.org/content/aip/journal/jcp/138/22/10.1063/1.4809986en
dc.rightsArchived with thanks to The Journal of Chemical Physicsen
dc.titleImpact of doping on the ionic conductivity of ceria: A comprehensive modelen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalThe Journal of Chemical Physicsen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionDepartment of Materials, Imperial College London, London SW7 2BP, United Kingdomen
dc.contributor.institutionMaterials Engineering, Open University, Milton Keynes MK7 6AA, United Kingdomen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorWang, Haoen
kaust.authorSchwingenschlögl, Udoen
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