Interface structure of nanodiamond composite films: First-principles studies

Abstract This study presents novel nanodiamond composite films, in which nanodiamond grains are surrounded by a monolayer heterogeneous interface. Calculations of diamond (0 0 1) and (1 1 1) with and without the interface were conducted using the first-principles method. Results showed that silicon particles cannot become a solid solution in diamond crystallites. Thus, the silicon interface can exist among diamond grains. The interface in diamond (0 0 1) is more stable than that in diamond (1 1 1).