Parfitt, David; Chroneos, Alexander; Tarancón, Albert and Kilner, John A.
|DOI (Digital Object Identifier) Link:||http://doi.org/10.1039/c0jm02924f|
|Google Scholar:||Look up in Google Scholar|
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.
|Item Type:||Journal Article|
|Copyright Holders:||2011 The Royal Society of Chemistry|
|Academic Unit/Department:||Mathematics, Computing and Technology > Engineering & Innovation
Mathematics, Computing and Technology
|Depositing User:||Alexander Chroneos|
|Date Deposited:||08 Nov 2012 10:42|
|Last Modified:||18 Jan 2016 15:57|
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