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Computer Simulation of Amorphous Li3clo Solid Electrolyte and the Cathode-Electrolyte Interfaces

Monday, 30 May 2022: 15:30
West Meeting Room 110 (Vancouver Convention Center)
Y. Ma (University of Wisconsin-Eau Claire)
Recently, Li3ClO based glasses with superionic properties have attracted wide attention as a promising solid electrolyte for all-solid-state batteries. These materials have a wide electrochemical window and have been reported to be stable with Li and Na metals. Nonetheless, theoretical studies have indicated that crystalline Li3OCl is not chemically or electrochemically stable, and the amorphous phase is slightly more unstable. To understand the origin of the experimentally observed electrochemical stability of Li3ClO glass, explicit cathode-electrolyte interfaces have been studied using ab initio molecular dynamics simulations. The structural patterns at different Li concentrations, corresponding to different Li chemical potential, have been revealed. Diffusion barriers across the interface have been calculated. These results provide atomistic insights regarding the interfacial structures and kinetics in lithium glass-based solid electrolytes.