Atomistic Kinetic Monte Carlo Simulations of Polycrystalline Copper Electrodeposition

Abstract: 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 ($\propto t^\beta$) is observed where $\beta=0.62 \pm 0.12$, 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.