Jump to main content
Jump to site search

Issue 12, 2018
Previous Article Next Article

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

Author affiliations

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.

Graphical abstract: Dynamics in Bi(iii)-containing apatite-type oxide ion conductors: a combined computational and experimental study

Back to tab navigation

Supplementary files

Publication details

The article was received on 17 Jan 2018, accepted on 25 Feb 2018 and first published on 26 Feb 2018


Article type: Paper
DOI: 10.1039/C8TA00546J
Citation: J. Mater. Chem. A, 2018,6, 5129-5135
  •   Request permissions

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

    J. R. Peet, M. S. Chambers, A. Piovano, M. R. Johnson and I. R. Evans, J. Mater. Chem. A, 2018, 6, 5129
    DOI: 10.1039/C8TA00546J

Search articles by author

Spotlight

Advertisements