Lithium Ion Battery, Monte Carlo Simulation, Density Functional Theory, Lithium Titanate.
equipotential phase transition: Lithium ions move between 8a to 16c sites The energy values ε_8a, ε_16c, and J, defined and calculated as described above, have three important properties: ε_8a is lower than ε_16c. J is positive, i. e. Lithium ions occupying adjacent 8a and 16c sites repulse from