Chinese Physics Letters · 2005 · 10 citations · 16 references
Natural SciencesMaterials EngineeringMaterials ScienceComputational Materials ScienceElectrochemistryPhysical ChemistryDevice SimulationIonic ConductivityMonte Carlo SimulationTransport Property SimulationIonic Transport SimulationLithium-ion ConductivityOpen-circuit PotentialOpen-circuit VoltageTemperature Dependence Of Ion TransportTemperature Dependence Of Ionic ConductivityTemperature-dependent ConductivityVoltage
Monte Carlo (MC) simulations are used to simulate the voltage profile and the ionic conductivity s of Li ions in LixMn2O4 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 453 K.
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