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F. Pietrucci et al.
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Ab initio prediction of ordered ground-state structures in ZrO2-Y2O3
A. Predith et al.
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Correlation between microstructure and degradation in conductivity for cubic Y2O3-doped ZrO2
B. Butz et al.
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Local structure analysis of YSZ by Y-89 MAS-NMR
Koutaro Kawata et al.
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R. Devanathan et al.
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M Kilo et al.
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Nature and strength of defect interactions in cubic stabilized zirconia
A Bogicevic et al.
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Y Li et al.
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