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Dynamics in Bi(III)-containing apatite-type oxide ion conductors : a combined computational and experimental study.

Peet, Joseph R. and Chambers, Matthew S. and Piovano, Andrea and Johnson, Mark and Evans, Ivana Radosavljevic (2018) 'Dynamics in Bi(III)-containing apatite-type oxide ion conductors : a combined computational and experimental study.', Journal of materials chemistry A., 6 (12). 5129-5135 .

Abstract

Introduction of Bi(III) into apatite-type germanate oxide ion conductors can improve the conductivity by up to two orders of magnitude. To account for these experimental findings, we have carried out the first ab initio molecular dynamics simulations study of the conduction mechanisms in lone pair-containing apatite-type oxide ion conductors. These calculations were performed on the series La10-xBixGe6O27 (x=0, 2, 4) and were supported by neutron scattering experiments. We observe four types of oxide ion exchange mechanisms and describe the effects that the introduction of lone-pair cations has on the O2- migration pathways and on the overall conductivity.

Item Type:Article
Full text:(AM) Accepted Manuscript
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Status:Peer-reviewed
Publisher Web site:https://doi.org/10.1039/C8TA00546J
Date accepted:25 February 2018
Date deposited:06 March 2018
Date of first online publication:26 February 2018
Date first made open access:25 February 2019

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