Simulation of Segregation to Free Surfaces in Cubic Oxides
Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
Author(s)
Detail(s)
| Original language | English |
|---|---|
| Pages (from-to) | 3195-3200 |
| Journal / Publication | Journal of the American Ceramic Society |
| Volume | 78 |
| Issue number | 12 |
| Publication status | Published - Dec 1995 |
| Externally published | Yes |
Link(s)
Abstract
Segregation of isovalent solute cations to (001) and (001) free surfaces in cubic metal oxides is investigated using atomistic computer simulations. Solute concentrations are represented by a mean‐field approximation, and equilibrium distributions of solute are calculated by minimizing the free energy. Surface energy effects are found to dominate segregation behavior, even when in competition with misfit strain energy effects. Results are compared with a conventional Langmuir‐McLean (LM) analysis. The two approaches are found to agree well in certain cases, but the LM treatment fails to reproduce important phenomena revealed using the free energy method (i.e., segregation to subsurface atomic layers).
Citation Format(s)
Simulation of Segregation to Free Surfaces in Cubic Oxides. / Battaile, Corbett C.; Najafabadi, Reza; Srolovitz, David J.
In: Journal of the American Ceramic Society, Vol. 78, No. 12, 12.1995, p. 3195-3200.Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
