Molecular Dynamics Simulation of the Incident Energy Effect on the Properties of TiN Films

Abstract

In this work, to investigate the physical vapor deposition (PVD)-deposited TiN coating on the TiN(001) substrate, the process was simulated using the molecular dynamics (MD) method with the 2NN-MEAM (nearest-neighbor modified embedded atom method) potential. The results revealed that the growth mode of TiN film is determined by incident energy. When the incident energy is low, the deposited atoms have weak mobility after momentum transfer with the substrate and cannot fill the vacancy in the TiN film, and thus the TiN film eventually grows in an island shape. When increasing the incident energy, the vibration of atoms on the deposited surface is intensified, and some atoms on the film surface jump. Therefore, the non-thermal diffusion occurs, resulting in defect reduction on the TiN film and forming a lamellar growth with a more continuous and complete film. The growing incident energy continuously reduces the surface roughness of the TiN film.