The structure of yttria-stabilised zirconia: a combined synchrotron photoemission, neutron scattering and ab-initio investigation
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Date
2012-02-02
Journal Title
Journal ISSN
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Publisher
Australian Institute of Physics
Abstract
Zirconia-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.
Description
Keywords
Yttrium, Zirconium compounds, Fission, Ambient temperature, Oxygen, X-ray photoelectron spectroscopy, Photoemission, Vacancies, Radioactivity
Citation
Cousland, 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/