Atomistic kinetic Monte Carlo simulations of polycrystalline copper electrodeposition

• A simulation method is presented for polycrystalline electrodeposition.
• The method accounts for collective diffusion and surface orientation effects.
• Simulation results predict a roughness/time power law exponent of β = 0.62 ± 0.12.
• Simulations both capture atomic detail and agree with experimental observations.

A high-fidelity kinetic Monte Carlo (KMC) simulation method (T. Treeratanaphitak, M. Pritzker, N. M. Abukhdeir, Electrochim. Acta 121 (2014) 407–414) using the semi-empirical multi-body embedded-atom method (EAM) potential has been extended to model polycrystalline metal electrodeposition. Simulations using KMC-EAM are performed over a range of overpotentials to predict the effect on deposit texture evolution. Roughness–time power law behaviour (∝ tβ) is observed where β = 0.62 ± 0.12, which is in good agreement with past experimental results. Furthermore, the simulations provide insights into the dynamics of sub-surface deposit morphology which are not directly accessible from experimental measurements.