The structure of the symmetrical Σ5 (310)/[001] tilt grain boundary in cubic zirconia was determined by using density functional theory within the local density and pseudopotential approximations. Pristine stoichiometric grain-boundary structures were compared with Z-contrast scanning transmission electron microscopic and electron energy-loss spectroscopic results. The lowest-energy grain-boundary structure was found to agree well with experimental data. When Y3+ was substituted for Zr4+ in the lowest-energy grain-boundary structure, it was found that Y3+ segregation to the grain boundary was energetically preferred to bulk doping; again in agreement with experimental results.

Ab Initio Calculations of Pristine and Doped Zirconia Σ5 (310)/[001] Tilt Grain Boundaries. Z.Mao, S.B.Sinnott, E.C.Dickey: Journal of the American Ceramic Society, 2002, 85[6], 1594-600