Evolution of the Microstructure, Hybridization, and Internal Stress of Al-Doped Diamond-Like Carbon Coatings: A Molecular Dynamics Simulation

This work modified some parameters related to the bond order in REBO-II of the C–C interaction and simulated the ta-C:Al film deposition using the large-scale atomic/molecular massively parallel simulator especially focused on the effect of the Al-doping content on the microstructural and mechanical properties of tetrahedral amorphous carbon films. According to the Al existence state, the Al content in the films can be divided into three ranges: range Iunder 5 at % Al, a single Al atom or a small cluster with 2–3 Al atoms disperses separately in the matrix; range IIat 5–20 at. % Al, the number and incorporating Al atoms of the clusters increase with the Al content; range IIIabove 20 at. % Al, only a solid network of aluminum atoms forms, which becomes thickened and densified with Al content increment. The existence states of Al atoms play an essential role in determining mechanical and structural properties. With Al content increasing in the films, the isolated small cluster of atoms evolved into a whole network of aluminum inter-crossing with the C-network. With the evolution of Al existence states, the sp3C fraction decreases monotonically, while the sp2C fraction increases. In range III, the network of aluminum promotes the growth of sp1C sites. The residual compressive stress in the film decreased rapidly with the Al content increasing in range I and II, but it reached a low-level constant value in range III.