Static simulation techniques were used to study the defect chemistry of hetero-epitaxial ceramic interfaces. A reduced ion density at the interface was found to enhance interfacial stability. The energetics of defect formation were shown to be substantially modified at the interface. In particular, the energy of O vacancy formation was lower at the interface between CeO2 thin films and -Al2O3, than at the plain CeO2 surface.

D.C.Sayle, T.X.T.Sayle, S.C.Parker, C.R.A.Catlow, J.H.Harding: Physical Review B, 1994, 50[19], 14498-505