Inorganic solid-state electrolytes (ISSEs) are pivotal for the advancement of all-solid-state batteries due to their merits including higher energy density, enhanced safety and prolonged cycling stability. However, the prospective application of ISSEs hinder their practical application, rendering experimental analysis difficult. Hence, a deep understanding of the kinetic degradation mechanisms of ISSE materials with the assistance of computational tools is imperative. While data-driven strategies have shed light on ISSE failure, a systematic and comprehensive review focusing on computational methodologies remains elusive. Therefore, a relevant review providing insights into the kinetic failure of ISSEs in Lithium-based batteries, further propelling the advancement of ISSEs is of great interest and importance. This review addresses this gap by systematically examining various failure mechanisms and the rational design of ISSEs based on diverse computational methods. From a multiscale perspective and in conjunction with computational techniques, the multiple failure processes of ISSEs under specific environments were summarized. By integrating computational insights, this work provides a novel framework for investigating ISSEs.
Wang et al. (Sat,) studied this question.