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Insight into design of improved oxide ion conductors : dynamics and conduction mechanisms in the Bi0.913V0.087O1.587 solid electrolyte.

Peet, Joseph R. and Fuller, Chloe A. and Frick, Bernhard and Koza, Michael Marek and Johnson, Mark R. and Piovano, Andrea and Evans, Ivana Radosavljevic (2019) 'Insight into design of improved oxide ion conductors : dynamics and conduction mechanisms in the Bi0.913V0.087O1.587 solid electrolyte.', Journal of the American Chemical Society., 141 (25). pp. 9989-9997.


Extensive quasielastic neutron scattering measurements have been used to directly observe oxide ion dynamics on the nanosecond timescale in bismuth vanadate with formula Bi0.913V0.087O1.587, which exhibits remarkable oxide ion conductivity at low temperatures. This is the longest timescale neutron scattering study of any fluorite-type solid electrolyte and it represents only the second case of oxide ion dynamics in any material observed on a nanosecond timescale by quasielastic neutron scattering. Ab initio molecular dynamics simulations reveal two mechanisms that contribute to the oxide ion dynamics in the material: a slower diffusion process through the Bi-O sublattice and a faster process which corresponds to more localised dynamics of the oxide ions within the VOx coordination spheres. The length of the trajectories simulated and the validation of the simulations by neutron scattering experiments provide for the first time a quantitative insight into the relative contributions of the two processes to the oxide ion conduction in this exceptional solid electrolyte, which can be used to derive design principles for the preparation of related oxide ion conductors with even better properties.

Item Type:Article
Full text:(AM) Accepted Manuscript
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Publisher statement:This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of the American Chemical Society, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see
Date accepted:02 June 2019
Date deposited:03 June 2019
Date of first online publication:02 June 2019
Date first made open access:02 June 2020

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