Effect of A-site cation disorder on oxygen diffusion in perovskite-type Ba0.5Sr0.5Co1-xFexO2.5
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In: Journal of Materials Chemistry A, Vol. 1, No. 35, 2013, p. 10345-10352.
Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Effect of A-site cation disorder on oxygen diffusion in perovskite-type Ba0.5Sr0.5Co1-xFexO2.5
AU - Shiiba, Hiromasa
AU - Bishop, Clare L.
AU - Rushton, Michael J. D.
AU - Nakayama, Masanobu
AU - Nogami, Masayuki
AU - Kilner, John A.
AU - Grimes, Robin W.
PY - 2013
Y1 - 2013
N2 - 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.
AB - 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.
U2 - 10.1039/c3ta10382j
DO - 10.1039/c3ta10382j
M3 - Erthygl
VL - 1
SP - 10345
EP - 10352
JO - Journal of Materials Chemistry A
JF - Journal of Materials Chemistry A
SN - 2050-7488
IS - 35
ER -