Kinetic Monte Carlo simulation of kinetically limited copper electrocrystallization on an atomically even surface

Liu, Jun ORCID: https://orcid.org/0000-0002-4549-2833, Liu, Changqing and Conway, Paul P. 2009. Kinetic Monte Carlo simulation of kinetically limited copper electrocrystallization on an atomically even surface. Electrochimica Acta 54 (27) , pp. 6941-6948. 10.1016/j.electacta.2009.07.019

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Abstract

A two-dimensional cross-sectional kinetic Monte Carlo (2DCS-KMC) model has been developed to simulate the electrodeposition of single crystal copper on an atomically even surface. The evolution of the microstructure has been visualized and is discussed here. The cluster density, average cluster size, variance of the cluster size and average aspect ratio were obtained from the simulations. The entire growth history from the deposition of the first atom until an equivalent of 100 monolayers has been deposited has been reconstructed. The model has proven capable of capturing the effects of deposition parameters including concentration of Cu 2+ , temperature and applied electrode potential on growth history. These parameters have significant effects on the microstructure in terms of variance of the cluster height, width or size. However, the peak cluster density seems independent of the deposition parameters. The concentration of Cu 2+ and potential have significant effects, while temperature has very little effect on the rate of change of cluster density and variance of cluster size. {\textcopyright} 2009 Elsevier Ltd. All rights reserved.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Engineering
Publisher:	Elsevier
ISSN:	0013-4686
Date of Acceptance:	4 July 2009
Last Modified:	09 Nov 2022 09:54
URI:	https://orca.cardiff.ac.uk/id/eprint/137565

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