Lithium Ion Battery, Monte Carlo Simulation, Density Functional Theory, Lithium Titanate.
respectively, and J to be the interaction energy between Lithium ions occupying neighbouring 8a and 16c sites, i. e. two sites that share a face. They model the potential energy of a particle with 3L lattice sites for Lithium intercalation (L sites of 8a type and 2L sites of 16c type) H_C(N) where