Electrochemical Modeling Applied to Intercalation Phenomena Using Lattice Kinetic Monte Carlo Simulations:...

In the present work, we address the theory of the lattice-gas model to the study of intercalation materials by using a novel kinetic Monte Carlo (kMC) algorithm for the simulation of an electrochemical method of everyday use in R&D laboratories: constant-current chrono-potentiometric measurements. The main aim of the present approach is to show how to use these atomistic simulations to study intercalation materials used as electrodes in alkali-ion batteries under galvanostatic conditions. The framework can be applied to related areas. To accomplish this, we explain the electrochemical background, linking the continuum scale with the microscopic events of discrete simulations. A comprehensive theoretical approach developed in a previous work is used as a reference for this aim. The galvanostatic kMC algorithm proposed is explained in detail and is subject to validation tests. The present work may serve as a basis for future implementations of kMC under galvanostatic conditions to study phenomena beyond the applicability of simulations on the continuum scale.