Temperature-Dependent Dynamic Properties of Li_xMn₂O₄ in Monte Carlo Simulations

Monte Carlo (MC) simulations are used to simulate the voltage profile and the ionic conductivity s of Li ions in Li_xMn₂O₄ and its dependence on the lithium concentration x. The open circuit potential shows clearly the two plateaus in the charge/discharge curve, which agrees well with the experimental results. The two plateaus become more and more steep when the temperature is increased. The simulated ionic conductivity shows an M-shaped curve in the plot of ionic conductivity σ versus x when the simulation temperature is low. Interestingly, the minimum valley, which lies at the middle single-phase area near x = 0.5, disappears gradually when the temperature increases to 453K.