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Issue 25, 2010
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Molecular dynamics study of oxygen diffusion in Pr2NiO4+δ

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Abstract

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 ab 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.

Graphical abstract: Molecular dynamics study of oxygen diffusion in Pr2NiO4+δ

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Publication details

The article was received on 27 Jan 2010, accepted on 17 Mar 2010 and first published on 11 May 2010


Article type: Paper
DOI: 10.1039/C001809K
Citation: Phys. Chem. Chem. Phys., 2010,12, 6834-6836
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    Molecular dynamics study of oxygen diffusion in Pr2NiO4+δ

    D. Parfitt, A. Chroneos, J. A. Kilner and R. W. Grimes, Phys. Chem. Chem. Phys., 2010, 12, 6834
    DOI: 10.1039/C001809K

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