Design Principles for Grain Boundaries in Solid‐State Lithium‐Ion Conductors

نویسندگان

چکیده

Lithium dendrite formation and insufficient ionic conductivity remain primary concerns for the utilization of solid-state batteries. Given that interpretation experimental results polycrystalline solid electrolytes can be difficult, computational techniques are invaluable providing insight at atomic scale. Here, first-principles calculations carried out on representative grain boundaries in four important electrolytes, namely, an anti-perovskite oxide, Li3OCl, its hydrated counterpart, Li2OHCl, a thiophosphate, Li3PS4, halide, Li3InCl6, to develop first generally applicable design principles The significantly different impacts have electronic structure transport, ion correlated dynamics demonstrated. show even when do not impact conductivity, they still strongly perturb contribute potential lithium propagation. It is also illustrated, time, how motion, including so-called paddle-wheel mechanism, vary substantially boundaries. These findings reveal dramatically behavior microscale compared bulk consequences benefits expected aid synthesis engineering preventing propagation accelerating transport.

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ژورنال

عنوان ژورنال: Advanced Energy Materials

سال: 2023

ISSN: ['1614-6832', '1614-6840']

DOI: https://doi.org/10.1002/aenm.202301114