Computation-accelerated Design of Dendrite-free Li Batteries

Abstract

The main obstacle to the development of the next-generation Li-based batteries is the formation of Li dendrite on the anode surface. Li dendrite growth contributes to the reduction of coulombic efficiency, poor cycling performance, and internal short circuits. To effectively tackle the Li dendrite issue, the underlying mechanism of how Li dendrite grows in a specific environment must be properly understood. In this dissertation, a mechano-electro-chemical phase-field model is extended to predict the evolution of Li dendrite, under influences of electric fields, Li-ion distributions, as well as mechanical stresses. The model is then utilized to simulate Li dendrite growth under 3 well-known Li dendrite suppression strategies: (i) 3D host structure for anode materials, (ii) solid electrolyte, and (iii) artificial solid electrolyte interface (or the coating layer). The fundamental mechanism of how each suppression technique regulates Li dendrite growth behavior and the suggestion on material designs for each approach are discussed.