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D. L. SAVINA, V. V. TOKIY, T. E. KONSTANTINOVA, and N. V. TOKIY
«Migration Phenomena in Subsurface Layers of Zirconia»
725–730 (2008)

PACS numbers: 68.35.Fx, 68.43.Jk, 71.15.Nc, 73.25.+i, 81.07.Wx, 82.20.Wt

The purpose of a given work is to study migration energy of oxygen on surface and comparison of it with energy of the vacancy mechanism of diffusion in near-surface layers. The mechanism of migration of adsorbed oxygen on a surface (111) of zirconia is proposed. Computational quantum-mechanical modelling using tight-binding theory of transport phenomena in a plate shows that migration energy of oxygen along surface (111) of zirconia is higher than anion-vacancy migration energy in bulk.