Predicting the Lithium-Vacancy Arrangements of Layered Cathode Materials by a Voronoi Finite Element Method

Abstract

We proposed a Voronoi finite element (VFE) method to determine the possible intermediate phases of cathode materials of Li-ion batteries (LIBs). Lithium-vacancy arrangements can be accurately predicted based on Voronoi polyhedra centered on lithium ions. Using this method, we can reproduce the well-known lithium removal processes of LiCoO2 and Li1.2Mn0.54Ni0.13Co0.13O2. Moreover, this method can effectively reduce the number of arrangements that need to be calculated. Our work provides a reasonable and efficient way to investigate the structural evolution of cathode materials during delithiation.