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• W2056273976 startingPage "14549" @default.
• W2056273976 abstract "Density functional theory has been applied to model the plane and topologically complex surfaces for pure and yttrium stabilized cubic ZrO2. For pure ZrO2, the dominance of the (111) plane surface found in previous studies has been confirmed. Based on this surface, a series of stepped, cornered and kinked surfaces has been constructed and optimized. We observe a trend relating a decrease in stability to the decrease in the oxygen coordination number of surface Zr ions which occurs with increasing surface topological complexity. For yttrium stabilized zirconia (YSZ), the segregation of yttrium to the (111) surface predicted previously has been confirmed. As for pure ZrO2, the most stable stepped surface topology has been identified and shown to be only slightly less stable than the planar surface." @default.
• W2056273976 created "2016-06-24" @default.
• W2056273976 creator A5006894331 @default.
• W2056273976 creator A5014092171 @default.
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• W2056273976 date "2011-01-01" @default.
• W2056273976 modified "2023-10-16" @default.
• W2056273976 title "Zirconium dioxide topological surfaces with low coordination sites" @default.
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• W2056273976 doi "https://doi.org/10.1039/c1jm11751c" @default.
• W2056273976 hasPublicationYear "2011" @default.
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