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Structure and properties of Zn-incorporated diamond-like carbon films as a function of Zn concentrations (1.56~4.69 at.%) were investigated by ab initio simulation.The atomic bond structure was mainly analyzed to clarify the stress reduction mechanism.Results showed that with introducing Zn into DLC films at different densities, the residual stress decreased firstly and then increased for each case.When3.13 at.% of Zn concentration was incorporated into DLC film at 2.87 g/cm3, the residual stress was significantly reduced by 43.5% without obvious change of mechanical properties.Structural analysis revealed that the addition of Zn efficiently relaxed both the highly distorted bond angles and bond lengths, which contributed to the reduction of residual stress; but the increase of residual stress in the films with Zn 4.69at.% mainly originated from the high fraction of distorted C-C bond lengths.