We have studied the surfaces of zirconia (Formula presented) by first-principles calculations using density functional theory. We predict surface energies and relaxations for the principal surfaces of different bulk phases of zirconia. We find that the stoichiometric tetragonal(111) and monoclinic(1¯11) are the most stable surfaces. We find a strong linear correlation between surface energies before and after relaxing the surface ions. Our predicted surface energies also provide insight into the tetragonal-monoclinic phase transition in small (Formula presented) particles.
|Original language||English (US)|
|Number of pages||15|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - 1998|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics