The facile conduction of alkali ions in a crystal host is of crucial importance in rechargeable alkali-ion batteries. This review provides a comprehensive survey of the various computational approaches, such as transition state, molecular dynamics and Monte Carlo methods, to study solid-state alkali diffusion, discusses how these methods have provided useful insights into the design of crystalline materials that form the main components of a rechargeable alkali-ion battery, namely the electrodes, superionic conductor solid electrolytes and their interfaces, and provides our perspective on the future challenges and directions in computational alkali diffusion studies.
- Zhi Deng
- Yifei Mo
- Shyue Ping Ong
