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Title: The structure of yttria-stabilised zirconia: a combined medium energy photoemission and ab-initio investigation
Authors: Cousland, GP
Wong, L
Tayebjee, M
Yu, DH
Triani, G
Stampfl, APJ
Cui, X
Stampfl, CM
Smith, AE
Keywords: Yttrium
Zirconium compounds
Ambient temperature
Nuclear fuels
Thermal conductivity
Temperature range 0400-1000 K
Issue Date: 1-Feb-2011
Publisher: Australian Institute of Physics
Citation: Cousland, G., Wong, L., Tayebjee, M., Yu, D., Triani, G., Stampfl, A. P. J., Ciu, X., Stampfl, C. M., & Smith, A. (2011). The structure of yttria-stabilised zirconia: a combined medium energy photoemission and ab-initio investigation. Paper presented to the Australian and New Zealand Institutes of Physics 35th Annual Condensed Matter and Materials Meeting Charles Sturt University, Wagga Wagga, NSW 2nd - 4th February, 2011. Retrieved from:
Abstract: Cubic zirconia-based materials are candidates for use in the nuclear fuel cycle. There are three phases of ZrO2, a room temperature monoclinic phase and higher temperature tetragonal and cubic phases. The cubic phase of zirconia, in comparison to the other phases, exhibits a very low thermal conductivity, allowing the material to be potentially used in high temperature fission and fusion environments. Interestingly, the cubic-phase may be stabilised at room temperature through the addition of small quantities of other oxides for example, Y2O3, CaO and Ce2O3. Recent ab initio calculations for yttria-stablised zirconia (YSZ) predict the atomic geometry for various oxygen-vacancy containing structures [1]. In particular, a set of “rules” is used to establish a structure for 6.25 Mol % [1,2]. This model is extended to a yttria content of 9.375 Mol % and compared with a sample of 9.5 Mol % yttria. Using this model, core-level shifts are estimated as changes in binding energy obtained from density-functional theory (DFT) calculations, due to the different chemical environments. The partial density-of-states of Y atoms differ depending upon whether there are oxygen vacancies at nearest-neighbour sites to the Zr atoms. Experimentally, a number of different core-levels and Auger-lines are acquired across the L-edges of Zr and Y. By measuring through the Y Ledge resonance, three distinct Zr environments and three distinct oxygen environments are observed in photoelectron peaks. The area under each peak is plotted against photon energy.
ISBN: 978-0-646-55969-8
Appears in Collections:Conference Publications

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