Revealing the Lithium Dendrite Deposition/dissolution Progression Based on Monte Carlo Method

Lithium-metal anodes are considered as the most gifted anode material owing to the extraordinarily theoretical specific capacity and ultralow redox potential. Nevertheless, the inevitable Li dendrite growth during plating processes impedes its practical application and performance. In this paper, a model for lithium deposition and dissolution based on Monte Carlo method is proposed and developed. Simultaneous Li deposition and dissolution occurs in the electrolyte space, leading to the formation of isolated lithium during charge and discharge. Through the identification of potential active point for dissolution, the dissolution process under different operation conditions is simulated. The number and mobility of Li ion is recorded during dissolution process. Revealed by our simulation results, the distribution of electric field intensity affects the dissolution of Li dendrite and the isolated lithium appears during dissolution process. This work, therefore, gives insights and guidance into the future research and development of advanced dendrite free lithium-based batteries of high safety and energy, including solid-state batteries, lithium-ion batteries, Li-metal batteries, etc. Furthermore, the simulation results provide suggestions for echelon utilization and charging strategy of batteries used in portable electronics, electric vehicles and grid applications.