Chroneos, Alexander; Parfitt, David; Kilner, John A. and Grimes, Robin W.
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|DOI (Digital Object Identifier) Link:||http://doi.org/10.1039/b917118e|
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Molecular dynamics simulations, used in conjunction with a set of Born model potentials, have been employed to study oxygen transport in tetragonal La2NiO4+δ. We predict an interstitialcy mechanism with an activation energy of migration of 0.51 eV in the temperature range 800-1100 K. The simulations are consistent with the most recent experiments. The prevalence of oxygen diffusion in the a-b plane accounts for the anisotropy observed in measurements of diffusivity in tetragonal La2NiO4+δ.
|Item Type:||Journal Article|
|Copyright Holders:||2010 The Royal Society of Chemistry|
|Academic Unit/Department:||Mathematics, Computing and Technology > Engineering & Innovation
Mathematics, Computing and Technology
|Depositing User:||Alexander Chroneos|
|Date Deposited:||07 Nov 2012 15:30|
|Last Modified:||25 Feb 2016 10:45|
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