Simulation of Three-Dimensional Solid-by-Solid Model and Application to Electrochemical Engineering

A multi-scale kinetic Monte Carlo method has been developed for the molecular simulation of electrodeposition. The basic system is the solid-by-solid model which is a new model for crystal growth with vacancy formation. This model is extended to include the solution and the diffusion layer to take into account the concentration overpotential. The migration of ions in solution is simulated by the coarse-grained random walk. Since the time and length scales in the diffusion layer are largely different from those of the atomic events on the electrode surface, a multi-scale simulation method has been used for the diffusion layer. We have performed the simulation of copper electrodeposition and confirmed that the shape evolution of the surface can be simulated with the formation of the concentration gradient in the diffusion layer.