Research progress on modeling and simulation of characteristics of all-solid-state batteries

Governments and large automakers worldwide are aggressively investing in and developing all-solid-state batteries (ASSBs) as a next-generation battery technology because of their promise to provide high specific energy and improved safety. However, significant challenges remain in terms of research and development as well as large-scale industrialization. Conducting modeling and simulation studies on ASSBs can help reveal their underlying operational mechanisms and clarify the factors influencing their performance. This, in turn, enables the design of ASSBs that meet targeted specifications and achieve desired operational performance, ultimately shortening the cycles of experimental testing and development. This paper provides a comprehensive review and analysis of modeling and simulation efforts in the areas of molecular dynamics calculations, key materials and interfacial characteristics, and electrochemical performance of ASSBs. Particular emphasis is placed on the microstructural modeling of sulfide-based solid electrolytes, interfacial behavior, ion transport mechanisms, stress generation, and fracture induced by the interphase between electrodes and electrolytes. The study also identifies possible research goals, describes future trends in ASSB modeling and simulation, and attempts to use these insights to hasten the industrialization and practical application of ASSBs.