Accommodation of excess oxygen in fluorite dioxides

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dc.contributor.authorMiddleburgh, SCen_AU
dc.contributor.authorLagerlof, KPDen_AU
dc.contributor.authorGrimes, RWen_AU
dc.date.accessioned2015-10-14T23:37:56Zen_AU
dc.date.available2015-10-14T23:37:56Zen_AU
dc.date.issued2013-12-15en_AU
dc.date.statistics2015-10-09en_AU
dc.description.abstractAccommodation of excess oxygen in CeO2, ThO2 and UO2 has been investigated using ab-initio modelling. Calculations indicate that hyperstoichiometry is preferentially accommodated by the formation of peroxide species in CeO2 and ThO2 but not in UO2, where oxygen interstitial defects are dominant. Migration of the excess oxygen defects was also studied; the peroxide ion in CeO2 and ThO2 is transported via a different mechanism, due to the formation of peroxide molecules, to the oxygen interstitial in UO2. Frenkel pair defects were investigated to understand if the interstitial component could assume a peroxide like configuration in the vicinity of the vacancy. While it was already expected that this would not be the case for UO2 since peroxide was not stable, it was also not found to be the case for CeO2 and ThO2 with the peroxide disassociating into a lattice species and a separate interstitial ion. © 2013, Elsevier B.V.en_AU
dc.identifier.citationMiddleburgh, S. C., Lumpkin, G. R., & Grimes, R. W. (2013). Accommodation of excess oxygen in fluorite dioxides. Solid State Ionics, 253, 119-122. doi:10.1016/j.ssi.2013.09.020en_AU
dc.identifier.govdoc6161en_AU
dc.identifier.issn0167-2738en_AU
dc.identifier.journaltitleSolid State Ionicsen_AU
dc.identifier.pagination119-122en_AU
dc.identifier.urihttp://dx.doi.org/10.1016/j.ssi.2013.09.020en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/6334en_AU
dc.identifier.volume253en_AU
dc.language.isoenen_AU
dc.publisherElsevieren_AU
dc.subjectFluorine oxidesen_AU
dc.subjectSimulationen_AU
dc.subjectPeroxidesen_AU
dc.subjectOxygenen_AU
dc.subjectFrenkel defectsen_AU
dc.subjectMoleculesen_AU
dc.titleAccommodation of excess oxygen in fluorite dioxidesen_AU
dc.typeJournal Articleen_AU
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