Ab Initio Calculations of Pristine and Doped Zirconia Σ5 (310)/[001] Tilt Grain Boundaries |
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Authors: | Zugang Mao Susan B Sinnott Elizabeth C Dickey |
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Affiliation: | Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611-6400;Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802-5005 |
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Abstract: | The structure of the cubic-ZrO2 symmetrical tilt Σ5 (310)/001] grain boundary is examined using density functional theory within the local density and pseudopotential approximations. Several pristine stoichiometric grain-boundary structures are investigated and compared with Z-contrast scanning transmission electron microscopy and electron energy loss spectroscopy results. The lowest-energy grain-boundary structure is found to agree well with the experimental data. When Y3+ is substituted for Zr4+ at various sites in the lowest-energy grain-boundary structure, the calculations indicate that Y3+ segregation to the grain boundary is energetically preferred to bulk doping, in agreement with experimental results. |
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Keywords: | zirconia dopants/doping yttria |
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