Molecular Dynamics Simulation on the Frictional Behavior and Mechanisms of Graphene, Boron Nitride and Their Doping Structures
DOI:
https://doi.org/10.62051/ijmsts.v3n1.01Keywords:
Frictional behavior, Graphene, Hexagonal boron nitride (h-BN), DopingAbstract
By establishing a boron nitride-doped graphene system and using molecular dynamics simulation to measure and characterize its frictional behavior, it was found that the doping of boron nitride significantly affects the friction behavior of graphene. this study focuses on the outer layer of pinned atoms on the indenter that have a decisive influence on the friction performance and calculates the resistance of such atoms during the sliding process of the indenter. In addition to the van der Waals cohesive energy, the deformation of the 2D film near the pinned atoms is also studied. The results show that boron nitride doping not only reduces the friction resistance of graphene, but also changes the friction peak value from a basically constant state to a large amplitude and long-period oscillation. Here, changes in the frictional properties and behavior of the doped graphene can be attributed to higher cohesive energy between boron nitride and the indenter, lower adhesion/frictional resistance, and lower strain of the doped graphene around the pinned atoms.
References
[1] Holmberg K, Andersson P and Erdemir A. Global energy consumption due to friction in passenger cars. Tribol Int, Vol. 47, pp. 221-234, 2023. https://doi.org/10.1016/j.triboint.2011.11.022
[2] Hod O, Meyer E, Zheng Q and Urbakh M. Structural superlubricity and ultralow friction across the length scales. Nature, Vol. 563, pp. 485-492, 2018. https://doi.org/10.1038/s41586-018-0704-z
[3] Ge X, Chai Z, Shi Q, Liu Y and Wang W. Graphene superlubricity: a reviewFriction. Volume 11, pp. 1953–1973, 2023. https://doi.org/10.1007/s40544-022-0681-y
[4] Song Y, Mandelli D, Hod O, Urbakh M, Ma M and Zheng Q. Robust microscale superlubricity in graphite/hexagonal boron nitride layered heterojunctions. Nature Mater, Vol. 17, pp. 894-899, 2018. https://doi.org/10.1038/s41563-018-0144-z
[5] Wang D, Chen G, Li Chaokai, et al. Thermally Induced Graphene Rotation on hexagonal boron nitride. Phys Rev Lett, Vol. 116, pp. 126101, 2016. https://doi.org/10.1103/PhysRevLett.116.126101
[6] Zhang Z, Chen C and Guo W. Magnetoelectric effect in graphene nanoribbons on substrates via electric bias control of exchange splitting. Phys Rev Lett, Vol. 103, pp. 187204, 2009. https://doi.org/10.1103/PhysRevLett.103.187204
[7] Hu Z, Zhang Z, Liu L and Guo W. Extreme pseudomagnetic fields in carbon nanocones by simple loads. J Mech. Phys Solids, Vol. 124, pp. 1-9, 2019. https://doi.org/10.1016/j.jmps.2018.09.037
[8] Liu J, Yang X, Fang H, Yan W, Ouyang W and Liu Z. In situ twistronics: a new platform based on superlubricity Adv Mater . https://doi.org/10.1002/adma.202305072
[9] Wu Z, Huang X, Xiang X and Zheng Q. Electro-superlubric springs for continuously tunable resonators and oscillators. Commun Mater. https://doi.org/10.1038/s43246-021-00207-1
[10] Guo W, Bai Q, Dou Y, Chen S and Wang H. Molecular dynamics simulation of frictional strengthening behavior of graphene on stainless steel substrate. Carbon, Vol. 197, pp. 183-191, 2022. https://doi.org/10.1016/j.carbon.2022.06.030
[11] Kawai S, Benassi A, Gencco E, et al. Superlubricity of graphene nanoribbons on gold surfaces. Science, Vol. 351, pp. 957-961, 2016. https://doi.org/10.1126/science.aad3569
[12] Cahangirov S, Ciraci S and Özçelik V O. Superlubricity through graphene multilayers between Ni (111) surfaces Phys Rev B, Vol. 87, pp.205428, 2013. https://doi.org/10.1103/PhysRevB.87.205428
[13] Li P, Ju P, Ji L, Li H, Liu X, Chen L, Zhou H and Chen J. Toward robust macroscale superlubricity on engineering steel substrate. Adv Mater, Vol. 32, pp.18-24, 2020. https://doi.org/10.1002/adma.202002039
[14] Huang X, Li T, Wang J, Xia K, Tan Z, Peng D, Xiang X, Liu B, Ma M and Zheng Q. Robust microscale structural superlubricity between graphite and nanostructured surface. Nat Commun, Vol. 14, pp.2931, 2023. https://doi.org/10.1038/s41467-023-38680-6
[15] Liu S W, Wang H P, Xu Q, et al. Robust microscale superlubricity under high contact pressure enabled by graphene-coated microsphere. Nature Communications, Vol. 8, pp.14029, 2017. https://doi.org/10.1038/ncomms14029
[16] Leven I, Krepel D, Shemesh O, et al. Robust Superlubricity in Graphene/h-BN Heterojunctions. Physical Chemiacl Letters, Vol. 4, pp.115-120, 2012. https://doi.org/10.1021/jz301758c
[17] Nataly H R, Alisson C D S, Luis H D L, et al. Atomically Precise Bottom-Up Synthesis of h-BNC: Graphene Dopedwith h-BN Nanoclusters. Chemistry of Materials, Vol. 33, pp.2871-2882, 2021. https://doi.org/10.1021/acs.chemmater.1c00081
[18] Uddin M R, Li J, Lin J Y, et al. Carbon-rich hexagonal (BN) C alloys. Journal of Applied Physics, Vol. 117, pp.215703, 2015. https://doi.org/10.1063/1.4921931
[19] Fiori G, Betti A, Bruzzone S, et al. Lateral Graphene-hBCN Heterostructures as a Platform for Fully Two Dimensional Transistors. American Chemical Society Nano, Vol. 6, pp.2642-2648, 2012. https://doi.org/10.1021/nn300019b
[20] Alcaraz Iranzo D, Nanot S, Dias E J C, et al. Probing the ultimate plasmon confinement limits with a van der Waals heterostructure. Science, Vol. 360, pp. 291-295, 2018. https://doi.org/10.1126/science.aar8438
[21] Li M, Wang Y, Tang P, et al. Graphene with Atomic Level In-Plane Decoration of h-BN Domains for Efficient Photocatalysis. Chemistry of Materials, Vol. 29, pp. 2769-2776, 2017. https://doi.org/10.1021/acs.chemmater.6b04622
[22] Chen S, Li P, Xu S, et al. Carbon doping of hexagonal boron nitride porous materials toward CO2 capture. Journal of Materials Chemistry A, Vol. 6, pp. 1832-1839, 2018. https://doi.org/10.1039/C7TA08515J
[23] Wang S, Ma F, Jiang H, et al. Band gap Tunable Porous Boro carbonitride Nanosheets for High Energy Density Supercapacitors. ACS Applied Materials & Interfaces, Vol. 10, pp. 19588-19597, 2018. https://doi.org/10.1021/acsami.8b02317
[24] Li S, Li Q, Carpick R W, et al. The evolving quality of frictional contact with graphene. Nature, Vol. 539, pp. 541-545, 2016. https://doi.org/10.1038/nature20135
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