Abstract The effects of pressure and sliding velocity on the interface friction behavior during the chemical mechanical polishing process of diamond were investigated utilizing ReaxFF molecular dynamics, with a focus on the subsurface damage, friction force, and atom removal. Simulation results indicate that in the initial stage, the friction force depends on the number of interfacial C-C bonds and C-O-C bonds and shows a positive correlation with the pressure and sliding velocity. Later on, the friction force relies on the number of amorphous carbon atoms, and exhibits a negative correlation with the pressure and sliding velocity. Under low pressure, the carbon atoms are mainly removed along with the formation of C-C single bonds. In contrast, with increasing pressure, the carbon atoms are removed together with the formation of more C-C single and multiple bonds. This accounts for more extensive atom removal, followed by the more severe wear, as well as deeper subsurface damage. This study systematically evaluates the underlying influence mechanism of pressure and sliding velocity on the interface friction behavior from atomistic scale, thus elucidating technological parameters for ultra-precision and low-damage machining of diamond.

中文翻译：

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利用 ReaxFF 模拟压力和速度对金刚石界面摩擦行为的影响

摘要 利用ReaxFF分子动力学研究了压力和滑动速度对金刚石化学机械抛光过程中界面摩擦行为的影响，重点研究了表面损伤、摩擦力和原子去除。模拟结果表明，在初始阶段，摩擦力取决于界面 CC 键和 COC 键的数量，并与压力和滑动速度呈正相关。后来，摩擦力取决于无定形碳原子的数量，与压力和滑动速度呈负相关。在低压下，碳原子主要随着CC单键的形成而被去除。相反，随着压力的增加，碳原子被移除，同时形成更多的 CC 单键和多键。这说明了更广泛的原子去除，随后是更严重的磨损，以及更深的亚表面损伤。本研究从原子尺度系统评价压力和滑动速度对界面摩擦行为的潜在影响机制，从而阐明金刚石超精密低损伤加工的工艺参数。