Details

Autor(en) / Beteiligte

• Peet, J. R.
• Chambers, M. S.
• Piovano, A.
• Johnson, M. R.
• Evans, I. Radosavljevic

Titel

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

Ist Teil von

• Journal of materials chemistry. A, Materials for energy and sustainability, 2018, Vol.6 (12), p.5129-5135

Ort / Verlag

Cambridge: Royal Society of Chemistry

Erscheinungsjahr

2018

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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 La 10−x Bi x Ge 6 O 27 ( 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 O 2− migration pathways and on the overall conductivity.