Ab initio study of lithium intercalation into a graphite nanoparticle

A paper recently published in Materials Advances presents a workflow and model for simulating Li intercalation in graphite anodes for modelling of battery materials. This is the first workflow that is able to simulate the intercalation and its properties (e.g. open circuit voltage) capturing all the necessary physics and it was made possible with the capabilities of the ONETEP linear-scaling DFT code which allowed to preform calculations on an entire graphite nanoparticle. This work was carried out within the Faraday Institution Multiscale Modelling project.

Authors: Julian Holland, Arihant Bhandari, Denis Kramer, Victor Milman, Felix Hanke and  Chris-Kriton Skylaris

https://pubs.rsc.org/en/content/articlelanding/2022/ma/d2ma00857b