Application of Theoretical Computational Simulations in Lithium Metal Batteries

In the area of high energy density batteries, lithium metal has attracted a lot of interest as an electrode material. But since lithium is so reactive, lithium metal batteries frequently have safety problems like thermal runaway, particularly under conditions such as overcharging, over-discharging, high temperatures, and mechanical impact. These safety issues can lead to dangerous situations such as battery explosion and fire. Furthermore, lithium-metal batteries are prone to dendrite development during the cycling process, which can pierce the separator and result in internal short-circuits, shortening the battery's cycle life. Lithium-metal battery use is strongly constrained by these important problems. To overcome these challenges, researchers are exploring various strategies, such as developing new electrolytes and additives, designing new battery structures, and exploring new anode materials. Computational simulations have emerged as a powerful tool to aid in this research. This review summarizes the recent applications of computational simulations in lithium metal batteries. Specifically, molecular dynamics (MD) and first-principles calculations have been widely employed to study key issues such as interface reactions, ion transport, and dendrite formation in lithium batteries. Additionally, this review discusses recent research directions in new types of ion electrolytes that can effectively address the safety concerns of lithium batteries and increase energy density, while still facing challenges in interface resistance and conductivity. The discussion of potential avenues for future research that will be pursued finishes this paper. These possibilities include multiscale simulations, the creation and manufacturing of new electrolyte materials, and the functional modification of lithium-metal anode surfaces.