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.


Published in:
Physical Review Materials, 1, 2, 025402
Year:
2017
Publisher:
College Pk, Amer Physical Soc
ISSN:
2475-9953
Laboratories:




 Record created 2018-01-15, last modified 2018-12-03


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