Abstract
Atomistic configurations of yttria-stabilized zirconia between 3 and 10 mol % ${\mathrm{Y}}_{2}{\mathrm{O}}_{3}$ were relaxed using the pseudopotential technique. The results showed a phase transition to the cubic (c) $({\mathrm{ZrO}}_{2}{)}_{100\ensuremath{-}x}({\mathrm{Y}}_{2}{\mathrm{O}}_{3}{)}_{x}$ at $x\ensuremath{\sim}10\mathrm{mol}%.$ 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 $c\ensuremath{-}{\mathrm{ZrO}}_{2},$ 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 $xl10\mathrm{mol}%.$ In studying the phonon dynamics, we use the displacement probability density which quantifies accurately the transition temperature above which the c phase is stabilized.
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