Atomistic kinetic Monte Carlo simulations of polycrystalline copper electrodeposition

• Published in: Electrochemistry communications 2014-09, Vol.46, p.140-143
• Main Authors: Treeratanaphitak, Tanyakarn, Pritzker, Mark D., Abukhdeir, Nasser Mohieddin
• Format: Article
• Language: English
• Subjects: Chemistry; Electrochemistry; Electrodeposition; Embedded-atom method; Exact sciences and technology; General and physical chemistry; Kinetic Monte Carlo; Polycrystalline; Simulation; Study of interfaces
• ISSN: 1388-2481; 1873-1902
• DOI: 10.1016/j.elecom.2014.07.001

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. •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.