Kinetic Monte Carlo simulation of the electrodeposition of polycrystalline copper: Effects of substrates and deposition parameters on the microstructure of deposits

Liu, Jun ORCID: https://orcid.org/0000-0002-4549-2833, Liu, Changqing and Conway, Paul P. 2013. Kinetic Monte Carlo simulation of the electrodeposition of polycrystalline copper: Effects of substrates and deposition parameters on the microstructure of deposits. Electrochimica Acta 97 , pp. 132-142. 10.1016/j.electacta.2013.02.112

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Abstract

A two-dimensional cross-sectional poly-lattice kinetic Monte Carlo (2DCSP-KMC) model has been developed for simulation of the electrodeposition of polycrystalline copper on either a copper or gold substrate. The model has proved capable of capturing the effects of the deposition parameters, including the applied electrode potential, the concentration of Cu 2+ ions and the temperature on the resultant deposit microstructure, the evolution of the grain density, the grain size, the variance of grain size and the grain boundary misorientation distribution. Three unit shapes namely the funnellike, columnar and pyramidal shapes, resulting from the competition between the growth of a grain and its neighbouring grains, are abstracted from a variety of morphology of individual grains to describe the effects of the deposition parameters on the deposit microstructure. The fundamentals of the dependence of these effects on substrate have been discussed and ascribed to the competition amongst the possible KMC events at each KMC step. {\textcopyright} 2013 Elsevier Ltd. All rights reserved.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Engineering
Publisher:	Elsevier
ISSN:	0013-4686
Date of Acceptance:	23 February 2013
Last Modified:	09 Nov 2022 09:54
URI:	https://orca.cardiff.ac.uk/id/eprint/137566

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