Abstract
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.
Original language | English |
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Journal | Physical Review B Condensed Matter |
Volume | 62 |
Issue number | 24 |
Pages (from-to) | 16968-16983 |
ISSN | 0163-1829 |
DOIs | |
Publication status | Published - 2000 |
Bibliographical note
Copyright (2000) American Physical SocietyKeywords
- TOTAL-ENERGY CALCULATIONS
- TETRAGONAL ZIRCONIA
- INHOMOGENEOUS ELECTRON-GAS
- PROJECTOR AUGMENTED-WAVE
- MARTENSITIC PHASE-TRANSFORMATION
- STRUCTURAL-PROPERTIES
- YTTRIA-STABILIZED ZIRCONIA
- MOLECULAR-DYNAMICS
- AB-INITIO
- THERMAL-BARRIER COATINGS