Dynamic Monte Carlo simulation of film–substrate interface mixing in the deposition of Co on Cu (001)

Dynamic Monte Carlo simulations are performed to investigate the interface mixing of Co atoms deposited on a Cu (001) substrate. A tight-binding potential was used to determine the input parameters (jump probabilities and energy barriers) for the Dynamic Monte Carlo model. The results show that more Co adatoms penetrate into the substrate as the temperature rises and/or as the deposition rate decreases, and that the intermixing between the layers becomes concomitantly more pronounced. Cu atoms migrating into the Co layer via exchange processes during the growth of consecutive Co layers are proposed to be responsible for the intermixing. Furthermore, an initial Co clustering followed by a layer-by-layer growth mode was observed in the simulations, with the surface concentration of Cu atoms depending on the fraction of migrating Cu atoms and decaying into the Co film following a power law. The fraction of Cu atoms migrating into the Co layer can be adjusted by varying the deposition rate and the substrate temperature.