Abstract
Lithium batteries are widely used in portable electronic products. Although the performance of the batteries has been greatly improved in the past few decades, limited understanding of the working mechanisms at an atomic scale has become a major factor for further improvement. In the past 10 years, a reaction force field (ReaxFF) has been developed within the molecular dynamics framework. The ReaxFF has been demonstrated to correctly describe both physical processes and chemical reactions for a system significantly larger than the one simulated by quantum chemistry, and therefore in turn has been broadly applied in lithium batteries. In this article, we review the ReaxFF studies on the sulfur cathode, various anodes, and electrolytes of lithium batteries and put particular focus on the ability of the ReaxFF to reveal atomic-scale working mechanisms. A brief prospect is also given.