Microscopic Ion Transport in Electrodes, Solid Electrolytes, and Their Interfaces Via First-Principles Calculations

Controlling the chemical and electrochemical stability and the ion transport resistance at the electrode–electrolyte interface is a major challenge for the practical application of all-solid-state Li ion batteries. As the leader of computational and data science group in the Grant-in-Aid for Scientific Research on Innovative Areas “Interface IONICS” (2019–2023), we have intensively investigated electron- and ion-scale mechanisms of this subject through large-scale first-principles calculations using supercomputers such as “Fugaku” and development of new calculation techniques. In this chapter, we introduce the novel aspects obtained by those studies.