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Issue 35, 2013
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Effect of A-site cation disorder on oxygen diffusion in perovskite-type Ba0.5Sr0.5Co1−xFexO2.5

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Abstract

Molecular dynamics simulations of the effect of A-site cation disorder on oxygen diffusion in (Ba0.5Sr0.5)CoO2.5, (Ba0.5Sr0.5)FeO2.5 and (Ba0.5Sr0.5)Co0.8Fe0.2O2.5 were conducted to understand the oxygen diffusion mechanism. The diffusion coefficients of oxygen were strongly dependent upon the degree of A-site Ba/Sr cation ordering. The oxygen diffusion coefficient decreased and the oxygen diffusion activation energy increased with Ba/Sr cation ordering in the alternating (001) layers of the perovskite structure. The ordering of Ba/Sr cations also caused oxygen/vacancy ordering. In particular, vacancy location in the oxygen layers parallel to the Ba-rich layers significantly increased oxygen diffusivity in BSCF-related materials.

Graphical abstract: Effect of A-site cation disorder on oxygen diffusion in perovskite-type Ba0.5Sr0.5Co1−xFexO2.5

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Publication details

The article was received on 25 Jan 2013, accepted on 09 Jul 2013 and first published on 09 Jul 2013


Article type: Paper
DOI: 10.1039/C3TA10382J
Citation: J. Mater. Chem. A, 2013,1, 10345-10352
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    Effect of A-site cation disorder on oxygen diffusion in perovskite-type Ba0.5Sr0.5Co1−xFexO2.5

    H. Shiiba, C. L. Bishop, M. J. D. Rushton, M. Nakayama, M. Nogami, J. A. Kilner and R. W. Grimes, J. Mater. Chem. A, 2013, 1, 10345
    DOI: 10.1039/C3TA10382J

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