Pure twist and symmetric tilt boundary structures applicable to zirconia (ZrO2) have been demonstrated using ionic potentials appropriate to both cubic and tetragonal ZrO2. Defect energies have been calculated for the boundary structures and these were used to determine the ratio of grain-boundary resistivity ρgb to bulk resistivity ρb as lying in the range 50<ρgb/ρb 120 for tetragonal ZrO2 containing 3 mol.%Y2O3.
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