Abstract
We examine the effect of mechanical strain on the migration of oxygen vacancies in fluorite-structured ceria by means of density functional theory calculations. Different strain states (uniaxial, biaxial and isotropic) and strain magnitudes (up to ) are considered. From the calculations we extract the complete activation volume tensor for oxygen-vacancy migration in , that is, all diagonal and off-diagonal tensor elements. These individual tensor elements are found, crucially, to be independent of strain state; they do, however, depend on stress () or effective pressure (). Armed with knowledge of all tensor elements we predict strain states for which oxygen-ion transport in ceria is maximized. In general, with our approach the effect of an arbitrary strain state on the migration barrier for mass transport in a solid can be calculated quantitatively.
- Received 20 December 2012
DOI:https://doi.org/10.1103/PhysRevLett.110.205901
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