Lithium Ion Battery, Monte Carlo Simulation, Density Functional Theory, Lithium Titanate.
particle with 8a and 16c sites occupied to minimise the overall number of neighbouring Lithium ions at 8a and 16c sites. As the stoichiometry rises from 0% to 100%, the areas of the particle bulk (or a single area, e. g. the surface of a particle) where 16c sites are occupied become progressively