Yttria-stabilised zirconia: a trend study of structural, electronic and vibrational properties

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dc.contributor.authorCousland, GPen_AU
dc.contributor.authorCui, XYen_AU
dc.contributor.authorSmith, AEen_AU
dc.contributor.authorStampfl, APJen_AU
dc.contributor.authorStampfl, CMen_AU
dc.date.accessioned2021-08-13T00:32:51Zen_AU
dc.date.available2021-08-13T00:32:51Zen_AU
dc.date.issued2015-02-03en_AU
dc.date.statistics2021-08-12en_AU
dc.description.abstractYttria-stabilised zirconia (YSZ) is an important ceramic, due to its dielectric properties and its strength, which is maintained at high temperature. Finding the structure of YSZ has proven difficult because it changes with temperature, Yttria (Y2O3) concentration and sample preparation. Further, the scattering amplitudes of Zr and Y, for both x-rays and neutrons, are very similar and so cannot discriminate atom positions. Methods are used where state-of-the art DFT code (DMol3) simulations with 10.35 mol% Y2O3 are compared with x-ray photoemission spectroscopy to examine short-range order, and with inelastic neutron scattering to examine long-range order, for samples of YSZ with 8-9 mol%. Furthermore, YSZ with 10.35 mol% is used along with recently published models of 14, 17, 20 and 40 mol%, together with cubic, tetragonal and monoclinic zirconia (ZrO2), in a trend study which shows an increase in band-gap (0.73 eV) and decrease in valence band (2.0 eV) across the range of increasing Y2O3 concentration and relative to cubic ZrO2.en_AU
dc.identifier.citationCousland, G. P., Chi, X. Y., Smith, A. E., Stampfl, A. P. J., & Stampfl, C. M. (2015). Yttria-stabilised zirconia: a trend study of structural, electronic and vibrational properties. Paper presented at the 39th Annual Condensed Matter and Materials Meeting, Charles Sturt University, Wagga Wagga, NSW, 3 February 2015 - 6 February 2015, (pp. 57). Retrieved from: https://physics.org.au/wp-content/uploads/cmm/2015/Wagga2015_10_Handbook.pdfen_AU
dc.identifier.conferenceenddate6 February 2015en_AU
dc.identifier.conferencename39th Annual Condensed Matter and Materials Meetingen_AU
dc.identifier.conferenceplaceWagga Wagga, NSWen_AU
dc.identifier.conferencestartdate3 February 2015en_AU
dc.identifier.isbn978-0-646-96433-1en_AU
dc.identifier.pagination57en_AU
dc.identifier.urihttps://physics.org.au/wp-content/uploads/cmm/2015/Wagga2015_10_Handbook.pdfen_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/11345en_AU
dc.language.isoenen_AU
dc.publisherAustralian Institute of Physicsen_AU
dc.subjectCeramicsen_AU
dc.subjectDensity functional methoden_AU
dc.subjectDielectric propertiesen_AU
dc.subjectInelastic scatteringen_AU
dc.subjectStructural chemical analysisen_AU
dc.subjectSurface propertiesen_AU
dc.subjectTemperature dependenceen_AU
dc.subjectX-ray photoelectron spectroscopyen_AU
dc.subjectYttrium oxidesen_AU
dc.subjectZirconium oxidesen_AU
dc.titleYttria-stabilised zirconia: a trend study of structural, electronic and vibrational propertiesen_AU
dc.typeConference Abstracten_AU
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