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

Hiromasa Shiiba; Clare L. Bishop; Michael J. D. Rushton; Masanobu Nakayama; Masayuki Nogami; John A. Kilner; Robin W. Grimes

doi:10.1039/C3TA10382J

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Effect of A-site cation disorder on oxygen diffusion in perovskite-type Ba_0.5Sr_0.5Co_1−xFe_xO_2.5†

Hiromasa Shiiba,^a Clare L. Bishop,^c Michael J. D. Rushton,^c Masanobu Nakayama,^ab Masayuki Nogami,^a John A. Kilner^c and Robin W. Grimes*^c

Author affiliations

* Corresponding authors

^a Department of Materials Science and Engineering, Nagoya Institute of Technology, Gokiso, Showa, Nagoya, Aichi 466-8555, Japan

^b Japan Science and Technology Agency, PRESTO, 4-1-8 Honcho Kawaguchi, Saitama 332-0012, Japan

^c Department of Materials, Imperial College London, South Kensington Campus, London SW7 2AZ, UK
E-mail: r.grimes@imperial.ac.uk

Abstract

Molecular dynamics simulations of the effect of A-site cation disorder on oxygen diffusion in (Ba_0.5Sr_0.5)CoO_2.5, (Ba_0.5Sr_0.5)FeO_2.5 and (Ba_0.5Sr_0.5)Co_0.8Fe_0.2O_2.5 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.

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Article information

DOI: https://doi.org/10.1039/C3TA10382J
Article type: Paper
Submitted: 25 Jan 2013
Accepted: 09 Jul 2013
First published: 09 Jul 2013

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J. Mater. Chem. A, 2013,1, 10345-10352

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Effect of A-site cation disorder on oxygen diffusion in perovskite-type Ba_0.5Sr_0.5Co_1−xFe_xO_2.5

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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Journal of Materials Chemistry A