Lithium Ion Battery, Monte Carlo Simulation, Density Functional Theory, Lithium Titanate.
types of LTO, respectively, and the repulsion energy J between adjacent 8a and 16c sites both occupied by Lithium atoms) qualitatively explains the LTO’s open-circuit potential plateau as a phase transition in which Lithium atoms move from 8a sites (at 0% stoichiometry) to 16c sites (at 100%