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

DOI: 10.1039/C8TA00546J

Authors: J. R. Peet (Durham University; Institut Laue Langevin) , M. S. Chambers (Durham University; Diamond Light Source) , A. Piovano (Institut Laue Langevin) , M. R. Johnson (Institut Laue Langevin) , I. Radosavljevic Evans (Durham University)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Journal Of Materials Chemistry A , VOL 116

State: Published (Approved)
Published: February 2018

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.

Subject Areas: Materials, Chemistry


Technical Areas:

Added On: 13/03/2018 08:34

Discipline Tags:

Physical Chemistry Chemistry Materials Science Inorganic Chemistry

Technical Tags: