Li-ion conductivity in LiCl: A computational study on the role of defects

초록

As chloride-based electrolytes gain attention as key materials for next-generation all-solid-state secondary batteries, understanding the Li-ion conductivity of LiCl, a primary component of the solid-electrolyte interphase layer formed by these electrolytes, is essential. This study investigates the Li-ion transport properties in LiCl crystals through computational simulations, benchmarked against experimentally reported values. The effects of vacancies and grain boundaries on Li-ion conductivity are systematically analyzed across various temperatures. Grain boundaries are identified as dominant pathways for Li-ion migration below 500 K. Above 600 K, however, grain merging eliminates grain boundaries, and Li-ion transport transitions to mechanisms driven by intrinsic properties and vacancy-assisted migration.

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