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)/α-Al2O3(11̄02) interface as well as of the free α-Al2O3(11̄02) 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)/α-Al2O3(11̄02) interface has a rather epitaxial character, due to a low lattice mismatch of ∼4%. The impact of such weak interactions on ceramic coating stability is discussed.
|Original language||English (US)|
|Number of pages||16|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Dec 15 2000|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics