Publication details for Prof. Ivana EvansPeet, Joseph R., Chambers, Matthew S., Piovano, Andrea, Johnson, Mark & 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.
- Publication type: Journal Article
- ISSN/ISBN: 2050-7488 (print), 2050-7496 (electronic)
- DOI: 10.1039/C8TA00546J
- Further publication details on publisher web site
- Durham Research Online (DRO) - may include full text
Author(s) from Durham
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.