Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
10620237 | Acta Materialia | 2013 | 11 Pages |
Abstract
Density functional theory calculations were carried out to predict the surface structures and relative stabilities of (1Â 0Â 0) and (1Â 1Â 0) polar surfaces of a complex metal oxide, Y2Ti2O7. Based on a thermodynamic defect model, surface stabilities were evaluated as a direct function of stoichiometry and environmental factors, i.e. oxygen partial pressure and temperature. Calculations show that, as the oxygen partial pressure increases, the most stable termination of the (1Â 1Â 0) changes from Y/Ti-rich to O-rich. For the (1Â 0Â 0) surfaces, the most stable termination changes from Y/Ti-rich to stoichiometric, and then to O-rich, with increasing oxygen partial pressure. All variants of the (1Â 1Â 0) surfaces were found to be more stable than (1Â 0Â 0) surfaces. In particular, non-stoichiometric (1Â 1Â 0) surfaces are always more stable than their stoichiometric counterparts.
Related Topics
Physical Sciences and Engineering
Materials Science
Ceramics and Composites
Authors
Litong Yang, Yong Jiang, G. Robert Odette, Wenchong Zhou, Zuming Liu, Yong Liu,