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Kinetic Monte Carlo simulation of electrodeposition of polycrystalline Cu

Liu, Jun ORCID:, Liu, Changqing and Conway, Paul P. 2009. Kinetic Monte Carlo simulation of electrodeposition of polycrystalline Cu. Electrochemistry Communications 11 (11) , pp. 2207-2211. 10.1016/j.elecom.2009.09.032

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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 a copper and gold substrate. The mis-orientation and higher energetic state of grain boundaries are taken into account by introducing a 'strange' coordination number and a correction coefficient while determining the diffusion rate. The evolution of the microstructure, the average grain size, the variance of grain size and the distribution of grain-boundary mis-orientation of the deposit are also considered in simulations. The model has proven capable of capturing some key aspects of nucleation and growth mechanism including the nucleation type (e.g. homogeneous or heterogeneous), texture development, the growth of grains and higher energetic state of grain boundaries. The simulated microstructure qualitatively agrees with our experimental observation on the copper deposition on gold. {\textcopyright} 2009 Elsevier B.V. All rights reserved.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Engineering
Publisher: Elsevier
ISSN: 1388-2481
Date of Acceptance: 25 September 2009
Last Modified: 09 Nov 2022 09:54

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