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Issue 44, 2019
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Optimising oxygen diffusion in non-cubic, non-dilute perovskite oxides based on BiFeO3

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Abstract

An ion-conducting crystal possessing non-cubic crystal symmetry and a non-dilute composition will in general display a multiplicity of different migration paths and different site energies for the mobile ions. Predicting the macroscopic rate of ion transport, and in particular, identifying substituent cations that optimise this rate, is therefore challenging. In this study, molecular dynamics simulations employing pair potentials were used to calculate the oxygen tracer diffusion coefficient Image ID:c9ta08980b-t2.gif as a function of temperature in various substituted systems based on the rhombohedral perovskite oxide bismuth ferrite, BiFeO3. Substituent cations that maximise (or minimise) Image ID:c9ta08980b-t3.gif are identified. The results also reveal the limits of the standard crystal-chemical approach to maximising Image ID:c9ta08980b-t4.gif by matching the size of the substituent cation to that of the host's. The implications for the use of BiFeO3 as a high-performance oxide-ion conductor or as a multiferroic medium are discussed.

Graphical abstract: Optimising oxygen diffusion in non-cubic, non-dilute perovskite oxides based on BiFeO3

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Publication details

The article was received on 15 Aug 2019, accepted on 27 Oct 2019 and first published on 30 Oct 2019


Article type: Communication
DOI: 10.1039/C9TA08980B
J. Mater. Chem. A, 2019,7, 25274-25278

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    Optimising oxygen diffusion in non-cubic, non-dilute perovskite oxides based on BiFeO3

    H. Zhang and R. A. De Souza, J. Mater. Chem. A, 2019, 7, 25274
    DOI: 10.1039/C9TA08980B

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