Combined experimental and computational study of oxide ion conduction dynamics in Sr2Fe2O5 brownmillerite

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dc.contributor.authorAuckett, JEen_AU
dc.contributor.authorStuder, AJen_AU
dc.contributor.authorPellegrini, Een_AU
dc.contributor.authorOllivier, Jen_AU
dc.contributor.authorJohnson, MRen_AU
dc.contributor.authorSchober, Hen_AU
dc.contributor.authorMiiller, Wen_AU
dc.contributor.authorLing, CDen_AU
dc.date.accessioned2014-04-22T04:08:45Zen_AU
dc.date.available2014-04-22T04:08:45Zen_AU
dc.date.issued2013-08-13en_AU
dc.date.statistics2014-04-23en_AU
dc.description.abstractWe report a detailed study of the dynamics of oxide ionic conduction in brownmillerite-type Sr2Fe2O5, including lattice anisotropy, based on neutron scattering studies of a large (partially twinned) single crystal in combination with ab initio molecular dynamics simulations. Single-crystal diffraction reveals supercell peaks due to long-range ordering among chains of corner-sharing FeO4 tetrahedra, which disappears on heating above 540 °C due to confined local rotations of tetrahedra. Our simulations show that these rotations are essentially isotropic, but are a precondition for the anisotropic motion that moves oxide ions into the tetrahedral layers from the octahedral layers, which we observe experimentally as a Lorentzian broadening of the quasielastic neutron scattering spectrum. This continual but incoherent movement of oxide ions in turn creates conduction pathways and activates long-range diffusion at the interface between layers, which appears to be largely isotropic in two dimensions, in contrast with previously proposed mechanisms that suggest diffusion occurs preferentially along the c axis.© 2013, American Chemical Society.en_AU
dc.identifier.citationAuckett, J.E., Studer, A.J., Pellegrini, E., Ollivier, J., Johnson, M.R., Schober, H., Miiller, W., & Ling, C.D. (2013). Combined experimental and computational study of oxide ion conduction dynamics in Sr2Fe2O5 brownmillerite. Chemistry of Materials, 25(15), 3080-3087. doi:10.1021/cm401278men_AU
dc.identifier.govdoc5448en_AU
dc.identifier.issn0897-4756en_AU
dc.identifier.issue15en_AU
dc.identifier.journaltitleChemistry of Materialsen_AU
dc.identifier.pagination3080-3087en_AU
dc.identifier.urihttp://dx.doi.org/10.1021/cm401278men_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/5462en_AU
dc.identifier.volume25en_AU
dc.language.isoenen_AU
dc.publisherAmerican Chemical Societyen_AU
dc.subjectOxidesen_AU
dc.subjectIonic conductivityen_AU
dc.subjectScatteringen_AU
dc.subjectSimulationen_AU
dc.subjectCrystalsen_AU
dc.subjectIonsen_AU
dc.titleCombined experimental and computational study of oxide ion conduction dynamics in Sr2Fe2O5 brownmilleriteen_AU
dc.typeJournal Articleen_AU
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