Kinetic Monte Carlo simulation of electrodeposition using the embedded-atom method

Abstract

A kinetic Monte Carlo (KMC) method for deposition is presented and applied to the simulation of electrodeposition of a metal on a single crystal surface of the same metal under galvanostatic conditions. This method utilizes the multi-body embedded-atom method (EAM) potential to characterize the interactions of metal atoms and adatoms. The method accounts for collective surface diffusion processes, in addition to nearest-neighbor hopping, including atom exchange and step-edge atom exchange. Steady-state deposition configurations obtained using the KMC method are validated by comparison with the structures obtained through the use of molecular dynamics (MD) simulations to relax KMC constraints. The results of this work support the use of the proposed KMC method to simulate electrodeposition processes at length (microns) and time (seconds) scales that are not feasible using other methods.