Molecular Dynamics Study on the Tribological Characteristics of Grain Boundary-Containing Graphene/h-BN Heterostructure Films
Abstract
:1. Introduction
2. Molecular Dynamics Modeling
3. Results and Discussion
3.1. Effects of GBs with Different Misorientation Angles on the Tribological Performances of the Heterostructure Film
3.2. Weakening Mechanism of GBs on the Wear Resistance of Heterostructure Films
3.3. The Tribological Performance of the Heterostructure Film with Point Defect on GB Structures
4. Conclusions
- (1)
- The bicrystal structure has little influence on the friction resistance, but can reduce the mechanical strength and weaken the wear resistance performance of the heterostructure film. Furthermore, with the increase in GB misorientation angle, this weakening effect gradually decreases.
- (2)
- There exist high-energy atoms shared by heptagon and hexagon rings on the GBs, which can easily form interfacial bonds with the diamond tip. These atoms result from the misorientation angle of the GBs and can lead to stress concentration and large pre-strain of the covalent bond, thus significantly decreasing the wear resistance of the film.
- (3)
- The occurrence of point defects on the bicrystal graphene layer can reduce the strength and wear resistance of the heterostructure film. While the point defects occurring on high-energy atoms can significantly alleviate the stress concentration at GBs, this can obviously increase the mechanical strength of the heterostructure film, and thus is conducive to improving the wear resistance property of the film.
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
Appendix A
References
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L-J Potential | ε (eV) | σ (Å) |
---|---|---|
C-Cu | 0.019996 | 3.225 |
B-Cu | 0.0013009 | 3.3756 |
N-Cu | 0.00080545 | 3.1872 |
Zigzag-Oriented | Armchair-Oriented | |||||||
---|---|---|---|---|---|---|---|---|
ZZ-7.34 | ZZ-13.2 | ZZ-21.7 | ZZ-0 | AC-17.9 | AC-21.8 | AC-27.8 | AC-0 | |
Fcn (nN) | 250 | 310 | 410 | 430 | 230 | 270 | 400 | 410 |
Zigzag-Oriented | Armchair-Oriented | |||
---|---|---|---|---|
ZZ-7.34 | ZZ-13.2 | AC-17.9 | AC-21.8 | |
Fcn (nN) | 300 | 370 | 300 | 310 |
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Zhao, B.; Huang, S.; Zhang, Y.; Ju, X.; Li, C.; Li, Z.; Xu, L. Molecular Dynamics Study on the Tribological Characteristics of Grain Boundary-Containing Graphene/h-BN Heterostructure Films. Lubricants 2024, 12, 296. https://doi.org/10.3390/lubricants12080296
Zhao B, Huang S, Zhang Y, Ju X, Li C, Li Z, Xu L. Molecular Dynamics Study on the Tribological Characteristics of Grain Boundary-Containing Graphene/h-BN Heterostructure Films. Lubricants. 2024; 12(8):296. https://doi.org/10.3390/lubricants12080296
Chicago/Turabian StyleZhao, Bo, Shifan Huang, Yutao Zhang, Xiangcheng Ju, Chengbang Li, Zhenglin Li, and Lingji Xu. 2024. "Molecular Dynamics Study on the Tribological Characteristics of Grain Boundary-Containing Graphene/h-BN Heterostructure Films" Lubricants 12, no. 8: 296. https://doi.org/10.3390/lubricants12080296