Atomistic Kinetic Monte Carlo Simulations of Polycrystalline Copper Electrodeposition

TL;DR

This paper extends a kinetic Monte Carlo simulation method with an embedded-atom potential to model polycrystalline copper electrodeposition, revealing deposit texture evolution and sub-surface morphology dynamics.

Contribution

The study introduces a high-fidelity KMC-EAM simulation approach for polycrystalline metal electrodeposition, providing new insights into deposit morphology and texture evolution.

Findings

Roughness-time power law with exponent ~0.62 observed

Simulation results align with experimental data

Insights into sub-surface deposit morphology dynamics

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.