Fluorite-type solid electrolytes with complex oxide ion diffusion mechanisms
Fluorite-type Bi0.852V0.148O1.648 is an excellent oxide ion conductor, reaching the conductivity of 10-2 S/cm at 600C. We have also reported ab initio molecular dynamics simulations on this material and found mechanisms involving variable-coordination VOx polyhedra imbedded in a Bi-O sublattice. The overall aims of the experiment is to directly probe and understand the differences in performance between: a) Bi0.852V0.148O1.648 and Bi0.913V0.087O1.587, which contain the same structural motifs (fluorite-like Bi-O sabs and interspersed VOx polyhedra), but adopt different long range superstructures; b)Bi0.852V0.148O1.648 and Bi0.852P0.148O1.648, which are isostructural, but differ in their performance as oxide ion conductors.From a comparative analysis of the Bi0.852V0.148O1.648 and Bi0.852P0.148O1.648, both in terms of lattice dynamics and quasielastic, it should be possible to extract detailed information about the geometry and energetics of the localised diffusion, which AIMD showed to be an important effect enabling the Bi-O and V-O sublatticies exchange at high temperature.
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EVANS Ivana; BERROD Quentin; GONZALEZ Miguel Angel and SCHWAIGHOFER Bettina. (2020). Fluorite-type solid electrolytes with complex oxide ion diffusion mechanisms. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.7-03-187
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