Molecular dynamics simulation of hybrid structure and mechanical properties of DLC/Ni-DLC thin films

• Published in: Scientific reports 2024-08, Vol.14 (1), p.18885-13
• Main Authors: Xiaoqiang, Wang, Xu, Zhang, Xiangyi, Hu, Yingjian, Tian, Haojie, Wang, Haoran, Fu, Huimin, Li
• Format: Article
• Language: English
• Subjects: 639/166/988; 639/925/930/1032; Air temperature; DLC/Ni-DLC thin films; Humanities and Social Sciences; Magnetron sputtering; Mechanical properties; Molecular dynamics; Molecular dynamics simulation; multidisciplinary; Nickel; Residual stress; Science; Science (multidisciplinary); Tensile stress; Thin films; Wind power; Wind stress; Working conditions
• ISSN: 2045-2322; 2045-2322
• DOI: 10.1038/s41598-024-69759-9

To improve the mechanical properties of the rolling body surface of wind power bearings, extend its service life. In this study, a large-scale molecular/atomic parallel processor LAMMPS was introduced, and then the process of magnetron sputtering technology in the preparation of DLC/Ni-DLC thin films on the 42CrMo substrate material was simulated. The effects of deposition parameters such as sputtering temperature, sputtering voltage, deposition air pressure, and Ni doping on the residual stress, film base bonding, and organizational structure of the thin films were investigated. The simulation results show that for different deposition parameters, the atomic tensile and compressive stresses existed simultaneously in DLC/Ni-DLC films, and the residual stresses were between − 0.504–5.003 Gpa and − 2.11–0.065 Gpa, respectively; the doping of Ni effectively improved the distribution of hybrid structure and the mechanical properties of the DLC films, and the ratio of the sp3 hybrid structure in the film organization was about 2.56 times higher than that of the non-doped films, and the membrane base bonding force was increased by 32.78% and the residual stress is reduced and transitioned from tensile stress to compressive stress. In addition, it was observed that the thickness of the mixed layer of DLC/Ni-DLC films with the substrate was not increased after the thickness of the mixed layer was extended to about 2 nm. Nickel doping and reasonable control of deposition parameters help to reduce the residual stress and improve the bonding strength of the film by changing the organizational structure of the film, which provides an important theoretical and scientific basis for the preparation of low-stress, high-performance and long-life DLC films and the wide application of rolling bodies for wind power bearings under complex working conditions.