Silicon (Si) is extensively used as an electrode in lithium (Li) ion batteries for its superiority in the charging capacity. However, the lithiation of Si would induce large deformation and significant stress jump across a two-phase interface in Si electrodes and might eventually lead to structure failure of batteries. To improve the performance and life of Li ion batteries, it is of great importance to exactly model the lithiation process. In the past decade, although many models have been developed for the lithiation, most of them just relate the deformation with the diffusion, without considering the effect of electrochemical reactions, so that they cannot simulate the formation of the two-phase interface. In this paper, we aim to develop a fully coupling diffusion–reaction–deformation model for large deformation cases and apply it to simulate the lithiation process, where a reaction barrier effect is proposed to describe the formation of the two-phase interface due to fast reaction and the mechanical behaviors of Si electrodes such as large plastic flow during lithiation process are predicted.

硅（Si）由于其充电容量的优越性而被广泛用作锂（Li）离子电池中的电极。然而，Si的锂化将引起大的变形并且在Si电极中的两相界面上引起明显的应力跳跃，并且最终可能导致电池的结构故障。为了改善锂离子电池的性能和寿命，精确建模锂化过程非常重要。在过去的十年中，尽管已经开发出许多用于锂化的模型，但是它们中的大多数只是将变形与扩散相关联，而没有考虑电化学反应的影响，因此它们无法模拟两相界面的形成。在本文中，