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 sp clusters after the transition from sp to sp 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 sp content. Conversely, when the incident energy was further increased, both stress and sp content decreased. Based on a molecular statistical calculation, it was shown that the stable bonding state changed from sp to sp 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 sp content at high temperatures.

中文翻译：

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温度对类金刚石碳膜残余应力和结合的影响：不同沉积条件下的分子动力学研究

类金刚石碳（DLC）薄膜表现出优异的摩擦性能；然而，薄膜内的高残余应力会导致分离问题，限制了它们在机械滑动表面的应用。我们之前通过分子动力学 (MD) 模拟阐明，在薄膜形成过程中从 sp 键转变为 sp 键后 sp 团簇的生长会导致 DLC 薄膜中的面内压应力。在这项研究中，我们研究了这种应力产生机制在MD模拟中的各种沉积条件下是否成立，其中系统地改变了入射能量、原子通量和衬底温度。 MD模拟的结果一致表明，在不同的沉积条件下，压应力产生机制保持不变。随着入射能量和原子通量的增加以及衬底温度的降低，由于sp含量的增加，薄膜中的面内压应力增加。相反，当入射能量进一步增加时，应力和sp含量均下降。基于分子统计计算，表明在高温下稳定的键合状态从sp变为sp。由于温度随着入射能量的增加而单调增加，因此可以得出结论，稳定键合状态的变化导致了高温下应力和sp含量的非单调变化。