Theory of the phases and atomistic structure of yttria-doped zirconia

Ostanin, S.,, Salamatov, E., Craven, A.J., McComb, D.W. and Vlachos, D. (2002) Theory of the phases and atomistic structure of yttria-doped zirconia. Physical Review B, 66(13), p. 132105. (doi: 10.1103/PhysRevB.66.132105)

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Atomistic configurations of yttria-stabilized zirconia between 3 and 10 mol % Y/sub 2/O/sub 3/ were relaxed using the pseudopotential technique. The results showed a phase transition to the cubic (c) (ZrO/sub 2/)/sub 100-x/(Y/sub 2/O/sub 3/)/sub x/ at x~10 mol %. The electron-energy-loss near-edge spectra, calculated using the linear muffin-tin orbital method and relaxed defect geometry, agree with experiment. In the displacive limit of the double-well potential model, the vibration modes, corresponding to a soft phonon of c-ZrO/sub 2/, were calculated for each composition of yttria-stabilized zirconia. The effect of anharmonicity yields the fine structure in the spectral density which is associated with stabilization at x lt 10 mol %. In studying the phonon dynamics, we use the displacement probability density which quantifies accurately the transition temperature above which the c phase is stabilized.

Item Type:Articles
Glasgow Author(s) Enlighten ID:Craven, Professor Alan
Authors: Ostanin, S.,, Salamatov, E., Craven, A.J., McComb, D.W., and Vlachos, D.
Subjects:Q Science > QC Physics
College/School:College of Science and Engineering > School of Physics and Astronomy
Journal Name:Physical Review B
Publisher:American Physical Society
ISSN (Online):1550-235X

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