Parfitt, David; Chroneos, Alexander; Kilner, John A. and Grimes, Robin W.
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|DOI (Digital Object Identifier) Link:||http://doi.org/10.1039/c001809k|
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Oxygen transport in tetragonal Pr2NiO4+δ has been investigated using molecular dynamics simulations in conjunction with a set of Born model potentials. Oxygen diffusion in Pr2NiO4+δ is highly anisotropic, occurring almost entirely via an interstitialcy mechanism in the a-b plane. The calculated oxygen diffusivity has a weak dependence upon the concentration of oxygen interstitials, in agreement with experimental observations. In the temperature range 800-1500 K, the activation energy for migration varied between 0.49 and 0.64 eV depending upon the degree of hyperstoichiometry. The present results are compared to previous work on oxygen self-diffusion in related K2NiF4 structure materials.
|Item Type:||Journal Article|
|Copyright Holders:||2010 the Owner Societies|
|Academic Unit/Department:||Mathematics, Computing and Technology > Engineering & Innovation
Mathematics, Computing and Technology
|Depositing User:||Alexander Chroneos|
|Date Deposited:||07 Nov 2012 15:41|
|Last Modified:||24 Feb 2016 07:33|
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