Dynamic Monte Carlo Simulations of Diffusion in Li y Mn2 O 4

Abstract

Monte Carlo techniques are used to simulate the thermodynamics and diffusion of Li in the intercalation compound . Results are presented for stoichiometric and for Li‐rich 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. © 1999 The Electrochemical Society. All rights reserved.