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Issue 2, 2010
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Anisotropic oxygen diffusion in tetragonal La2NiO4+δ: molecular dynamics calculations

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Abstract

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 ab plane accounts for the anisotropy observed in measurements of diffusivity in tetragonal La2NiO4+δ.

Graphical abstract: Anisotropic oxygen diffusion in tetragonal La2NiO4+δ: molecular dynamics calculations

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Publication details

The article was received on 19 Aug 2009, accepted on 01 Oct 2009 and first published on 30 Oct 2009


Article type: Paper
DOI: 10.1039/B917118E
Citation: J. Mater. Chem., 2010,20, 266-270
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    Anisotropic oxygen diffusion in tetragonal La2NiO4+δ: molecular dynamics calculations

    A. Chroneos, D. Parfitt, J. A. Kilner and R. W. Grimes, J. Mater. Chem., 2010, 20, 266
    DOI: 10.1039/B917118E

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