Impact of temperature on residual stress and bonding in diamond-like carbon film: A molecular dynamics study under various deposition conditions

Abstract

Diamond-like carbon (DLC) films exhibit excellent frictional properties; however, the high residual stress within the film, which causes detachment issues, limits their application in mechanical sliding surfaces. We have previously clarified via molecular dynamics (MD) simulations that the growth of sp3 clusters after the transition from sp2 to sp3 bonds during film formation causes the in-plane compressive stress in DLC films. In this study, we investigated whether this stress generation mechanism holds under various deposition conditions in the MD simulations, wherein incident energy, atomic flux, and substrate temperature were systematically changed. The results of the MD simulations consistently revealed that the compressive stress generation mechanism remains unchanged across different deposition conditions. With increasing incident energy and atomic flux and decreasing substrate temperature, in-plane compressive stress in the film increased owing to increased sp3 content. Conversely, when the incident energy was further increased, both stress and sp3 content decreased. Based on a molecular statistical calculation, it was shown that the stable bonding state changed from sp3 to sp2 at high temperatures. Because the temperature monotonically increased with increasing incident energy, it was concluded that the change in the stable bonding state caused the non-monotonic change in the stress and sp3 content at high temperatures.