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research article
Ionic correlations and failure of Nernst-Einstein relation in solid-state electrolytes
A microscopic understanding of fast ionic transport is fundamental to design novel solid-state electrolytes. We address the role of correlations in these systems and study in detail the tracer and charge diffusion coefficients, deriving a novel inequality between these two quantities. We investigate the failure of the Nernst-Einstein and the physical consequences of a nontrivial Haven ratio with extensive first-principles molecular dynamics in the fast ion conductor Li10GeP2S12. Last, we show that the approximate tracer diffusion still provides accurate activation free energies.
Type
research article
Web of Science ID
WOS:000416555200013
Authors
Publication date
2017
Publisher
Published in
Volume
1
Issue
2
Article Number
025402
Peer reviewed
REVIEWED
Written at
EPFL
EPFL units
Available on Infoscience
January 15, 2018
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