Dynamic Monte Carlo simulations of diffusion in LiyMn2O4

Abstract

Monte Carlo techniques are used to simulate the thermodynamics and diffusion of Li in the intercalation compound LiyMn2O4.. Results are presented for stoichiometric LiyMn2O4 and for Li-rich LiyMn2O4 containing pinned Li. The predicted theoretical open-circuit potential compares favorably with literature results. The influence of Li-Li interactions on the activation energy leads to a diffusion coefficient that depends upon concentration. The diffusion coefficient is interpreted in terms of a thermodynamic factor and a binary interaction parameter. (C) 1999 The Electrochemical Society. S0013-4651(99)04-094-X. All rights reserved