Kinetic Monte Carlo simulation of electrodeposition of polycrystalline Cu

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.