Page 78 - 《摩擦学学报》2021年第2期

第 41 卷 第 2 期 摩 擦 学 学 报 Vol 41 No 2
2021 年 3 月 Tribology Mar, 2021

DOI: 10.16078/j.tribology.2020136

氮化碳增强聚四氟乙烯摩擦学性能的

分子动力学模拟

1
1
1,2*
1
雷 浩 , 赵 盖 , 尹宇航 , 丁庆军 , 时运来 1
(1. 南京航空航天大学 航空学院，江苏 南京 210016;
2. 中国科学院兰州化学物理研究所 固体润滑国家重点实验室，甘肃 兰州 730000)
摘 要: 采用分子动力学模拟的方法研究氮化碳(C 3 N 4 )对聚四氟乙烯(PTFE)摩擦学性能的影响. 首先，建立了纯聚
四氟乙烯和氮化碳/聚四氟乙烯复合材料两个无定型模型，优化后分别计算其机械性能. 模拟结果显示：加入氮化碳
后，聚四氟乙烯的杨氏模量和剪切模量分别提高了218% 和141%. 然后为了计算摩擦学性能，建立了与铜对摩的摩
擦模型，对金属铜层施加一定的载荷和速度进行滑动磨损. 模拟结果显示：纯聚四氟乙烯的摩擦系数为0.144，磨损
率为27.6%；氮化碳/聚四氟乙烯基体的摩擦系数为0.118，未见明显的磨损. 最后通过提取摩擦界面温度、原子运动
速度、原子相对浓度、径向分布函数和结合能等数据，从原子尺度揭示了氮化碳对聚四氟乙烯摩擦学性能的作
用机制.
关键词: 聚四氟乙烯; 氮化碳; 摩擦; 磨损; 分子动力学模拟
中图分类号: TB332 文献标志码: A 文章编号: 1004-0595(2021)02–0223–07

Molecular Dynamics Simulation on the Tribological Properties

of the Carbon Nitride Reinforced PTFE

1 1,2* 1 1 1
LEI Hao , ZHAO Gai , YIN Yuhang , DING Qingjun , SHI Yunlai
(1. School of Aeronautics, Nanjing University of Aeronautics and Astronautics, Jiangsu Nanjing 210016, China
2. State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Science,
Gansu Lanzhou 730000, China)
Abstract: This paper studied the effect of carbon nitride (C 3 N 4 ) on the mechanical and tribological properties of
polytetrafluoroethylene (PTFE) by molecular dynamics simulation. Firstly, the amorphous models of pure PTFE and
C 3 N 4 /PTFE composites were established and the mechanical properties were calculated after structural optimization. The
simulated results showed that the Young’s modulus and shear modulus of the PTFE were increased by 218% and 141%
after C 3 N 4 reinforcement, respectively. Secondly, the friction model of PTFE composites sliding against copper was
established and simulated under certain load and speed in order to investigate the friction and wear behavior. The
simulated results showed that the friction coefficient of pure PTFE was 0.14 and its wear rate was 27.6%, while the
friction coefficient of C 3 N 4 /PTFE composite decreased to 0.11 without obvious wear. Finally, the interaction
mechanisms between PTFE composites and copper were revealed by analyzing the variations of relative atomic
concentration, atomic velocity, interface temperature, radial distribution function, and binding energy.
Key words: PTFE; carbon nitride; friction; wear; molecular dynamics simulation

Received 30 June 2020, revised 27 July 2020, accepted 29 July 2020, available online 28 March 2021.
*Corresponding author. E-mail: zhaogai@nuaa.edu.cn, Tel: +86- 13515105139.
This project was supported by the National Natural Science Foundation of China(51975282) and open fund of State Key Laboratory
of solid lubrication(LSL1901).
国家自然科学基金(51975282)和固体润滑国家重点实验室开放基金(LSL1901)项目资助.