Lithium Ion Battery, Monte Carlo Simulation, Density Functional Theory, Lithium Titanate.
N is the number of Lithium atoms intercalated the sum of energies of all 8a and 16c sites occupied (ε_8a and ε_16c, respectively), plus the number of pairs of neighbouring occupied 8a and 16c sites multiplied by J. The chemical potential of an Li+ ion intercalation at a certain stoichiometry is