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首页> 外文会议>International Tribology Conference >A Tight-Binding Quantum Chemical Molecular Dynamics Study of Atomic-Scale Fracture Induced by High Stress and Friction on Diamond-Like Carbon Coatings
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A Tight-Binding Quantum Chemical Molecular Dynamics Study of Atomic-Scale Fracture Induced by High Stress and Friction on Diamond-Like Carbon Coatings

机译：高应力和摩擦致金刚石碳涂层致摩擦引起的浓度厚度的量子化学分子动力学研究

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摘要

Stress-induced degradation of tribology properties is one of the severe problems of diamond-like carbon (DLC) coatings. To understand the mechanism of stress-induced degradation of DLC coatings, tight-binding quantum chemical molecular dynamics method was employed to perform the friction simulations of hydrogen-terminated diamond-like carbon (H-DLC) which was stretched with different tensile strains. During the friction simulation, we observed the generation of C-C bonds on the interface in the case of high tensile strain, which leads to high friction behavior. Furthermore, we found that some C-C bonds in H-DLC were dissociated under high tensile strain, which indicated an atomic-scale fracture on H-DLC coatings.
机译：压力诱导的摩擦学性质的降解是金刚石碳（DLC）涂层的严重问题之一。为了了解DLC涂层的应力诱导的降解机理，采用紧密结合量子化学分子动力学方法来执行用不同拉伸菌株拉伸的氢封端的金刚石状碳（H-DLC）的摩擦模拟。在摩擦模拟期间，我们观察到在高拉伸菌株的情况下界面上的C-C键的产生，这导致高摩擦行为。此外，我们发现H-DLC中的一些C-C键在高拉伸菌株下解离，其在H-DLC涂层上表明原子垢骨折。

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