Monte Carlo techniques were used to simulate the thermodynamics and diffusion of Li in the intercalation compound. Results were presented for stoichiometric and Li-rich material containing pinned Li. The predicted theoretical open-circuit potential compared favorably with literature results. The influence of Li-Li interactions on the activation energy led to a diffusion coefficient that depended upon the concentration. The diffusion coefficient was interpreted in terms of a thermodynamic factor and a binary interaction parameter.

Dynamic Monte Carlo Simulations of Diffusion in LiyMn2O4. R.Darling, J.Newman: Journal of the Electrochemical Society, 1999, 146[10], 3765-72