This project, funded by the prestigious Faraday Institution (FI), will be associated with the FI battery multiscale modelling (MSM) project and will develop and apply advanced atomistic simulations to investigate sodium-ion battery materials, focusing on hard carbon (HC) anodes. Using ONETEP, a leading large-scale density functional theory (DFT) code, and AI methods such as machine-learned interatomic potentials (MLIPs), we will model key processes such as sodium desolvation, pore filling, and cluster formation that are central to the operation of HC anodes. This will also involve understanding the kinetics of these processes, and the formation of the solid-electrolyte interphase (SEI) for hard carbon.

The goal is to design better performing materials (not only carbon based) where the speed, reversibility, and reproducibility of sodium incorporation are optimised.