Material design modelling for optimisation of lithium battery fast charging

Abstract

The increasing demand for high-performance energy storage solutions has brought lithium batteries to the focus of modern technology. The need for fast charging in portable electronics and electric vehicles requires innovative material and design methods. This review presents a thorough analysis of material design modelling aimed at improving the fast charging of lithium batteries. The work primarily focuses on three simulation techniques: density functional theory, molecular dynamics, and kinetic Monte Carlo. Multi-scale modelling and machine learning are also addressed. It presents a collection of state-of-the-art computational tools, materials science, and electrochemical engineering to explore the underlying principles of rapid charging performance. The insights provided here offer a foundation for advancing lithium battery design.