Chinese Physics B ( IF 1.7 ) Pub Date : 2021-02-09 , DOI: 10.1088/1674-1056/abbbf6 You-Jun Ye 1 , Le Qin 2, 3 , Jing Li 2 , Lin Liu 2 , Ling-Kang Wu 4
Atomistic simulations are carried out to investigate the nano-indentation of single crystal Cu and the sliding of the Cu–Zn alloy. As the contact zone is extended due to adhesive interaction between the contact atoms, the contact area on a nanoscale is redefined. A comparison of contact area and contact force between molecular dynamics (MD) and contact theory based on Greenwood–Williamson (GW) model is made. Lower roughness causes the adhesive interaction to weaken, showing the better consistency between the calculated results by MD and those from the theoretical model. The simulations of the sliding show that the substrate wear decreases with the mol% of Zn increasing, due to the fact that the diffusion movements of Zn atoms in substrate are blocked during the sliding because of the hexagonal close packed (hcp) structure of Zn.
中文翻译:
国家重点研发计划项目(2018YFC0808800)、江苏省高等学校自然科学基金项目(批准号:2018) 17KJA460002)和江苏省“六大人才高峰”(批准号GDZB-002)。
进行原子模拟以研究单晶Cu的纳米压痕和Cu-Zn合金的滑动。由于接触原子之间的粘合相互作用,接触区被扩展,纳米级的接触面积被重新定义。比较了分子动力学(MD)和基于格林伍德-威廉姆森(GW)模型的接触理论的接触面积和接触力。较低的粗糙度导致粘合剂相互作用减弱,表明MD计算结果与理论模型结果之间的一致性更好。滑动模拟表明,由于锌的六方密堆积 (hcp) 结构,在滑动过程中阻碍了基板中 Zn 原子的扩散运动,因此基板磨损随着 Zn 的 mol% 增加而减少。