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Tight-Binding Quantum Chemical Molecular Dynamics Study on the Friction and Wear Processes of Diamond-Like Carbon Coatings: Effect of Tensile Stress
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2017-09-25 00:00:00 , DOI: 10.1021/acsami.7b07551 Yang Wang 1 , Jingxiang Xu 1 , Yusuke Ootani 1 , Shandan Bai 2 , Yuji Higuchi 1 , Nobuki Ozawa 1 , Koshi Adachi 3 , Jean Michel Martin 4 , Momoji Kubo 1
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2017-09-25 00:00:00 , DOI: 10.1021/acsami.7b07551 Yang Wang 1 , Jingxiang Xu 1 , Yusuke Ootani 1 , Shandan Bai 2 , Yuji Higuchi 1 , Nobuki Ozawa 1 , Koshi Adachi 3 , Jean Michel Martin 4 , Momoji Kubo 1
Affiliation
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Diamond-like carbon (DLC) coatings have attracted much attention as an excellent solid lubricant due to their low-friction properties. However, wear is still a problem for the durability of DLC coatings. Tensile stress on the surface of DLC coatings has an important effect on the wear behavior during friction. To improve the tribological properties of DLC coatings, we investigate the friction process and wear mechanism under various tensile stresses by using our tight-binding quantum chemical molecular dynamics method. We observe the formation of C–C bonds between two DLC substrates under high tensile stress during friction, leading to a high friction coefficient. Furthermore, under high tensile stress, C–C bond dissociation in the DLC substrates is observed during friction, indicating the atomic-level wear. These dissociations of C–C bonds are caused by the transfer of surface hydrogen atoms during friction. This work provides atomic-scale insights into the friction process and the wear mechanism of DLC coatings during friction under tensile stress.
中文翻译：
类金刚石碳涂层的摩擦磨损过程的紧密结合量子化学分子动力学研究：拉伸应力的影响
类金刚石碳（DLC）涂层由于其低摩擦性能而作为一种出色的固体润滑剂引起了广泛的关注。但是，磨损仍然是DLC涂层耐久性的问题。DLC涂层表面的拉伸应力对摩擦过程中的磨损行为具有重要影响。为了改善DLC涂层的摩擦学性能，我们使用紧密结合的量子化学分子动力学方法研究了各种拉伸应力下的摩擦过程和磨损机理。我们观察到在摩擦过程中，在高拉伸应力下，两个DLC基板之间会形成C–C键，从而导致高摩擦系数。此外，在高拉伸应力下，在摩擦过程中观察到DLC基底中的C-C键解离，表明原子级磨损。这些C–C键的解离是由摩擦过程中表面氢原子的转移引起的。这项工作提供了原子尺度的洞察力，以了解在拉伸应力作用下摩擦过程中DLC涂层的摩擦过程和磨损机理。
更新日期：2017-09-26
中文翻译：
类金刚石碳涂层的摩擦磨损过程的紧密结合量子化学分子动力学研究：拉伸应力的影响
类金刚石碳（DLC）涂层由于其低摩擦性能而作为一种出色的固体润滑剂引起了广泛的关注。但是，磨损仍然是DLC涂层耐久性的问题。DLC涂层表面的拉伸应力对摩擦过程中的磨损行为具有重要影响。为了改善DLC涂层的摩擦学性能，我们使用紧密结合的量子化学分子动力学方法研究了各种拉伸应力下的摩擦过程和磨损机理。我们观察到在摩擦过程中，在高拉伸应力下，两个DLC基板之间会形成C–C键，从而导致高摩擦系数。此外，在高拉伸应力下，在摩擦过程中观察到DLC基底中的C-C键解离，表明原子级磨损。这些C–C键的解离是由摩擦过程中表面氢原子的转移引起的。这项工作提供了原子尺度的洞察力，以了解在拉伸应力作用下摩擦过程中DLC涂层的摩擦过程和磨损机理。
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