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Parfitt, David; Chroneos, Alexander; Tarancón, Albert and Kilner, John A.
(2011).
DOI: https://doi.org/10.1039/c0jm02924f
Abstract
We use molecular dynamics in conjunction with an established set of Born model potentials to examine the oxygen ion diffusion mechanism in the double perovskite GdBaCo2O5+δ. We predict that the mechanism of oxygen diffusion is highly anisotropic diffusion occurring only in the Gd-O and adjacent Co-O layers. For GdBaCo2O5.5 the activation energy of oxygen diffusion is 0.5 eV. We investigate the effect that cation disorder of the Gd-Ba sublattice has upon the diffusivity, the anisotropy and the diffusion mechanism in GdBaCo2O5+δ, which is a model system for double perovskites and other layered compounds. Cation disorder results in a reduction of the oxygen diffusivity and the appearance of diffusion along the c-axis of the material. Oxygen diffusion becomes effectively isotropic when the cation sublattice is disordered.
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About
- Item ORO ID
- 35205
- Item Type
- Journal Item
- ISSN
- 1364-5501
- Academic Unit or School
-
Faculty of Science, Technology, Engineering and Mathematics (STEM) > Engineering and Innovation
Faculty of Science, Technology, Engineering and Mathematics (STEM) - Copyright Holders
- © 2011 The Royal Society of Chemistry
- Depositing User
- Alexander Chroneos