Cluster expansion to inform cathode material development

Sam is one of the groups three postdocs operating in the CATMAT project. Sam’s project focusses on working with experimental collaborators to discover and develop new cathode materials, by performing DFT informed cluster expansions on the materials of interest. By doing this we can better understand the materials of interest’s synthesis and properties. The aim of the project is to integrate rigorous theoretical treatment of materials into the cathode discovery process, and therefore inform decisions made by experimental collaborators.