Lithium diffusion in the solid-state electrolyte Li5+xLa3Nb2-xZrxO12

The development of cheap, efficient, and safe batteries is a key objective in the wider societal quest to build a green future. A promising technology in this regard is the lithium solid-state battery, where electrical current is made to flow by the migration of lithium ions through a material called an electrolyte. The use of a solid electrolyte confers the possible benefits of a higher energy storage capacity and stability over current battery technology, which uses liquid electrolytes. In the proposed study, we aim to investigate the atomic-scale motions of the lithium ions in one candidate solid-state electrolyte material, Li5+xLa3Nb2-xZrxO12. This will both provide important information on how lithium migrates through the material, and help to improve future computer simulations of similar processes.