Abstract
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) |
|---|---|
| Pages (from-to) | 8050-8064 |
| Number of pages | 15 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 58 |
| Issue number | 12 |
| DOIs | |
| State | Published - 1998 |
| Externally published | Yes |
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics