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dc.contributor.authorDevanathan, R.
dc.contributor.authorWeber, W.
dc.contributor.authorSinghal, S.
dc.contributor.authorGale, Julian
dc.date.accessioned2017-01-30T13:47:27Z
dc.date.available2017-01-30T13:47:27Z
dc.date.created2008-11-12T23:25:12Z
dc.date.issued2006
dc.identifier.citationDevanathan, R and Weber, W and Singhal, S and Gale, Julian. 2006. Computer simulation of defects and oxygen transport in yttria-stabilized zirconia. Solid State Ionics 177 (15-16): 1251-1258.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/35063
dc.identifier.doi10.1016/j.ssi.2006.06.030
dc.description.abstract

We have used molecular dynamics simulations and energy minimization calculations to examine defect energetics and oxygen diffusion in yttria-stabilized zirconia (YSZ). Oxygen vacancies prefer to be second nearest neighbors to yttrium dopants. The oxygen diffusion coefficient shows a peak at 8 mol% yttria consistent with experimental findings. The activation energy for oxygen diffusion varies from 0.6 to 1.0 eV depending on the yttria content. The YZr' VO YZr' complex with a binding energy of -0.85 eV may play an important role in any conductivity degradation of YSZ.

dc.publisherElsevier
dc.subjectOxygen transport
dc.subjectDefect energetics
dc.subjectYttria-stabilized zirconia
dc.subjectKeywords: Solid oxide fuel cell
dc.subjectMolecular dynamics
dc.titleComputer simulation of defects and oxygen transport in yttria-stabilized zirconia
dc.typeJournal Article
dcterms.source.volume177
dcterms.source.number15-16
dcterms.source.startPage1251
dcterms.source.endPage1258
dcterms.source.titleSolid State Ionics
curtin.note

Copyright 2006 Elsevier B.V. All rights reserved.

curtin.note

NOTICE: this is the author’s version of a work that was accepted for publication in Solid State Ionics. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Solid State Ionics, Vol. 177, No. 15-16 (2006). DOI: 10.1016/j.ssi.2006.06.030

curtin.identifierEPR-955
curtin.accessStatusOpen access
curtin.facultyDepartment of Applied Chemistry
curtin.facultyDivision of Engineering, Science and Computing
curtin.facultyFaculty of Science


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