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.

锂电池广泛用于便携式电子产品中。尽管在过去的几十年中电池的性能得到了极大的改善，但是对原子级工作机理的有限了解已成为进一步改善的主要因素。在过去的十年中，已经在分子动力学框架内开发了反作用力场（ReaxFF）。ReaxFF已被证明可以正确描述物理系统和化学反应，而该系统明显大于通过量子化学模拟的系统，因此又广泛应用于锂电池。在本文中，我们回顾了ReaxFF在硫阴极，各种阳极，以及锂电池的电解液，并特别关注ReaxFF揭示原子级工作机制的能力。还给出了一个简短的前景。