Lithium Ion Battery, Monte Carlo Simulation, Density Functional Theory, Lithium Titanate.
shift from a 16c to an 8a site means three new interactions with neighbouring ions at 16c, so the energy balance of such shift, 3J — Δε, is negative); in Li_xTi_2O_4 where x is between 1 and 2 (stoichiometry between 0% and 100%), the system “prefers” to maintain mostly homogeneous areas of a