Reactive molecular dynamics investigation on the interfacial-bond- induced atomic-scale wear process of diamond-like carbon: Effect of carbon hybridization states

YQ Huang and P Zhuo and ZH He and YX Li and HJ Xu and PF Shi and M Kubo and C Xiao and SE Franklin and LM Qian and Y Wang, APPLIED SURFACE SCIENCE, 696, 162924 (2025).

DOI: 10.1016/j.apsusc.2025.162924

Diamond-like carbon (DLC) coatings are renowned for their low friction and wear resistance, which are crucial for various tribological applications. However, various wear issues still arise in practical applications of DLC. There is a pressing need to thoroughly understand and address the wear issues of DLC for long-term stable engineering applications. The properties of DLC are related to its composition and structure, among which the sp3 content is arguably the main factor affecting its performance. Here, based on the two-step reaction theory proposed in our previous work Adv. Sci.,2021,8:2170010, this study employs molecular dynamics simulations to investigate the influence mechanism of sp3 content on interfacial bonding energy barrier and atom removal energy barrier in the friction process. The results indicate that the interfacial bonding energy barrier increases linearly with the sp3 content because of the reduction of active atoms on surface, while the atomic removal energy barrier seems independent to sp3 content due to the little change in the average number of broken bonds per removed atom. This work explores the correlation between the hybridization ratio of carbon atoms and the wear resistance of DLC coatings, and further elucidates the influence of the composition and structural characteristics of DLC on its wear resistance performance.

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