The structure of yttria-stabilised zirconia: a combined synchrotron photoemission, neutron scattering and ab-initio investigation

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dc.contributor.authorCousland, GPen_AU
dc.contributor.authorMole, RAen_AU
dc.contributor.authorElcombe, MMen_AU
dc.contributor.authorCui, XYen_AU
dc.contributor.authorSmith, AEen_AU
dc.contributor.authorStampfl, CMen_AU
dc.contributor.authorStampfl, APJen_AU
dc.date.accessioned2021-11-03T05:45:50Zen_AU
dc.date.available2021-11-03T05:45:50Zen_AU
dc.date.issued2012-02-02en_AU
dc.date.statistics2021-09-10en_AU
dc.description.abstractZirconia-based materials have possible applications in high-temperature fission and fusion environments. Zirconia can be stabilised to room temperature by the addition of yttria to form yttria-stabilised zirconia (YSZ). YSZ is interesting because it retains strength at high temperature and is resistant to neutron bombardment. The structure of YSZ is investigated by comparing results from ab-initio calculations with those from x-ray photoemission and inelastic neutron scattering experiments. This analysis considers two candidate models for YSZ at 9.375 Mol % yttria, one with a supercell of 93 atoms and another with a 186 atom supercell. These structures are constructed using constraints based on findings from first principles calculations [1] and results from neutron scattering and x-ray measurements [2]. A method is used that studies the shift in Auger and photoemission core-levels. Predicted core energies are obtained from density functional calculations and are correlated to deconvoluted peaks of zirconium, yttrium and oxygen within photoemission spectra. This is done in order to corroborate the local structure of YSZ at this particular yttria concentration. Attention is also focused on any long range order of yttrium and vacancies. Inelastic neutron scattering experiments are conducted to determine the periodic nature of dopant and vacancy and then results compared to potential model structures. Work will be extended to investigate YSZ samples containing higher yttria concentrations of e.g. 14, 17, 20 and 40 Mol percent.en_AU
dc.identifier.citationCousland, G. P., Mole, R., Elcombe, M., Cui, X. Y., Smith, A. E., Stampfl, C, M., & Stampfl, A. P. J. (2012). The structure of yttria-stabilised zirconia: a combined synchrotron photoemission, neutron scattering and ab-initio investigation. Poster presented to the 36th Annual Condensed Matter and Materials Meeting, Wagga 2012, Charles Sturt University, Wagga Wagga, NSW, 31st January – 3rd February, 2012, (pp. 93). Retrieved from: https://physics.org.au/wp-content/uploads/cmm/2012/en_AU
dc.identifier.conferenceenddate3 February 2012en_AU
dc.identifier.conferencename36th Annual Condensed Matter and Materials Meetingen_AU
dc.identifier.conferenceplaceWagga Wagga, NSWen_AU
dc.identifier.conferencestartdate1 January 2012en_AU
dc.identifier.isbn978-0-646-57071-6en_AU
dc.identifier.otherTP1en_AU
dc.identifier.pagination93en_AU
dc.identifier.urihttps://physics.org.au/wp-content/uploads/cmm/2012/en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/12212en_AU
dc.language.isoenen_AU
dc.publisherAustralian Institute of Physicsen_AU
dc.subjectYttriumen_AU
dc.subjectZirconium compoundsen_AU
dc.subjectFissionen_AU
dc.subjectAmbient temperatureen_AU
dc.subjectOxygenen_AU
dc.subjectX-ray photoelectron spectroscopyen_AU
dc.subjectPhotoemissionen_AU
dc.subjectVacanciesen_AU
dc.subjectRadioactivityen_AU
dc.titleThe structure of yttria-stabilised zirconia: a combined synchrotron photoemission, neutron scattering and ab-initio investigationen_AU
dc.typeConference Posteren_AU
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