1 Department of Physics, Technical University of Denmark2 National Institute of Aquatic Resources, Technical University of Denmark3 unknown
We have studied an alumina/zirconia interface using the all-electron projector augmented wave formalism within density functional theory. We present the electronic, structural, and energetic properties of the ZrO2(001)/(alpha -Al2O3(1 (1) over bar 02) interface as well as of the free alpha -Al2O3(1 (1) over bar 02) and ZrO2(001) surfaces. We find that the generalized gradient correction significantly lowers the oxide surface energies, compared to values obtained by the local density approximation. The monoclinic-tetragonal transition in ZrO2(001) thin films is discussed as well as strain effects involved in the interface formation. The stoichiometric alumina/zirconia interface is found to be weakly bonded, regardless of the film thickness, and the ZrO2(001)/alpha -Al2O3(1 (1) over bar 02) interface has a rather epitaxial character, due to a low lattice mismatch of similar to4%. The impact of such weak interactions on ceramic coating stability is discussed.
Physical Review B (condensed Matter and Materials Physics), 2000, Vol 62, Issue 24, p. 16968-16983