The results of a first-principles investigation of lithium diffusion within the layered form of LixCoO2 were presented. Kinetic Monte Carlo simulations predicted that lithium diffusion was mediated through a divacancy mechanism between x = 0 and x < 1 and with isolated vacancies at infinite vacancy dilution. The activation barrier for the divacancy migration mechanism depended strongly on lithium concentration resulting in a diffusion coefficient that varied within several orders of magnitude. It was also argued that the thermodynamic factor in the expression of the chemical diffusion coefficient plays an important role at high lithium concentration.

Lithium Diffusion in Layered LixCoO2. A.Van Der Ven, G.Ceder: Electrochemical and Solid-State Letters, 2000, 3[7], 301-4