AVS 49th International Symposium
    Surface Science Tuesday Sessions
       Session SS3-TuA

Paper SS3-TuA6
Ab-Initio Calculations of Pristine and Doped ZrO@sub 2@ Tilt Grain Boundaries

Tuesday, November 5, 2002, 3:40 pm, Room C-112C

Session: Metal/Oxide Surfaces
Presenter: S.B. Sinnott, University of Florida
Authors: Z. Mao, Northwestern University
E.C. Dickey, The Pennsylvania State University
S.B. Sinnott, University of Florida
Correspondent: Click to Email
The structure of the cubic-ZrO@sub 2@ symmetrical tilt sigma 5 (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 to 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 Y@sup 3+@ is substituted for Zr@sup 4+@ at various sites in the lowest-energy grain boundary structure, the calculations indicate that Y@sup 3+@ segregation to the grain boundary is energetically preferred to bulk doping, in agreement with experimental results.