AI Chat Paper
Note: Please note that the following content is generated by AMiner AI. SciOpen does not take any responsibility related to this content.
{{lang === 'zh_CN' ? '文章概述' : 'Summary'}}
{{lang === 'en_US' ? '中' : 'Eng'}}
Chat more with AI
Powered by AMiner. Clicking this button will take you away from SciOpen.
Home Friction Article
PDF (2.7 MB)
Cite
EndNote(RIS) BibTeX
Collect
Submit Manuscript AI Chat Paper
Show Outline
Outline
Show full outline
Hide outline
Outline
Show full outline
Hide outline
Research Article | Open Access

Screening of low-friction two-dimensional materials from high-throughput calculations using lubricating figure of merit

Kewei TANG1, Weihong QI1,2( ), Guoliang RU1, Weimin LIU1,3( )
State Key Laboratory of Solidification Processing and Center of Advanced Lubrication and Seal Materials, Northwestern Polytechnical University, Xi’an 710072, China
Shandong Laboratory of Yantai Advanced Materials and Green Manufacturing, Yantai 265503, China
State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000, China
Show Author Information

Graphical Abstract

Abstract

Two-dimensional materials are excellent lubricants with inherent advantages. However, superlubricity has been reported for only a few of these materials. Unfortunately, other promising two-dimentional (2D) materials with different physical properties cannot be discovered or applied in production; thus, energy consumption can be greatly reduced. Here, we carry out high-throughput calculations for 1,475 2D materials and screen for low-friction materials. To set a standard, we propose, for the first time, a geometry-independent lubricating figure of merit based on the conditions for stick-slip transition and our theory of Moiré friction. For the efficient calculation of this figure of merit, an innovative approach was developed based on an improved registry index model. Through calculations, 340 materials were found to have a figure of merit lower than 10−3. Eventually, a small set of 21 materials with a figure of merit lower than 10−4 were screened out. These materials can provide diverse choices for various applications. In addition, the efficient computational approach demonstrated in this work can be used to study other stacking-dependent properties.

Keywords

two-dimensional materialshigh-throughput calculationtribologylow-friction materialsMoiré patterns

Electronic Supplementary Material

Download File(s)
40544_0901_ESM.pdf (105.2 MB)

References

[1]
Holmberg K, Erdemir A. Influence of tribology on global energy consumption, costs and emissions. Friction 5(3): 263–284 (2017)
Crossref Google Scholar
[2]
Hirano M, Shinjo K. Atomistic locking and friction. Phys Rev B 41(17): 11837–11851 (1990)
Crossref Google Scholar
[3]
Hirano M, Shinjo K, Kaneko R, Murata Y. Anisotropy of frictional forces in muscovite mica. Phys Rev Lett 67(19): 2642–2645 (1991)
Crossref Google Scholar
[4]
Meng Y G, Xu J, Jin Z M, Prakash B, Hu Y Z. A review of recent advances in tribology. Friction 8(2): 221–300 (2020)
Crossref Google Scholar
[5]
Zhai W Z, Zhou K. Nanomaterials in superlubricity. Adv Funct Mater 29(28): 1806395 (2019)
Crossref Google Scholar
[6]
Liu Y, Huang Y, Duan X F. Van der Waals integration before and beyond two-dimensional materials. Nature 567(7748): 323–333 (2019)
Crossref Google Scholar
[7]
Berman D, Erdemir A, Sumant A V. Approaches for achieving superlubricity in two-dimensional materials. ACS Nano 12(3): 2122–2137 (2018)
Crossref Google Scholar
[8]
Liu Z, Yang J R, Grey F, Liu J Z, Liu Y L, Wang Y B, Yang Y L, Cheng Y, Zheng Q S. Observation of microscale superlubricity in graphite. Phys Rev Lett 108(20): 205503 (2012)
Crossref Google Scholar
[9]
Li H, Wang J H, Gao S, Chen Q, Peng L M, Liu K H, Wei X L. Superlubricity between MoS2 monolayers. Adv Mater 29(27): 1701474 (2017).
Crossref Google Scholar
[10]
Macknojia A, Ayyagari A, Zambrano D, Rosenkranz A, Shevchenko E V, Berman D. Macroscale superlubricity induced by MXene/MoS2 nanocomposites on rough steel surfaces under high contact stresses. ACS Nano 17(3): 2421–2430 (2023)
Crossref Google Scholar
[11]
Fronzi M, Tawfik S A, Abu Ghazaleh M, Isayev O, Winkler D A, Shapter J, Ford M J. High throughput screening of millions of van der Waals heterostructures for superlubricant applications. Adv Theor Simul 3(11): 2000029 (2020)
Crossref Google Scholar
[12]
Bucholz E W, Kong C S, Marchman K R, Sawyer W G, Phillpot S R, Sinnott S B, Rajan K. Data-driven model for estimation of friction coefficient via informatics methods. Tribol Lett 47(2): 211–221 (2012)
Crossref Google Scholar
[13]
Gao E L, Wu B Z, Wang Y L Y, Jia X Z, Ouyang W G, Liu Z. Computational prediction of superlubric layered heterojunctions. ACS Appl Mater Inter 13(28): 33600–33608 (2021)
Crossref Google Scholar
[14]
Zhang S, Ma T B, Erdemir A, Li Q Y. Tribology of two-dimensional materials: From mechanisms to modulating strategies. Mater Today 26: 67–86 (2019)
Crossref Google Scholar
[15]
Popov V L, Gray J A T. Prandtl–Tomlinson model: History and applications in friction, plasticity, and nanotechnologies. Z Angew Math Mech 92(9): 683–708 (2012)
Crossref Google Scholar
[16]
Braun O M, Kivshar Y S. The Frenkel–Kontorova Model: Concepts, Methods, and Applications. Berlin (Germany): Springer, 2004.
Crossref
[17]
Socoliuc A, Bennewitz R, Gnecco E, Meyer E. Transition from stick-slip to continuous sliding in atomic friction: Entering a new regime of ultralow friction. Phys Rev Lett 92(13): 134301 (2004)
Crossref Google Scholar
[18]
Hod O, Meyer E, Zheng Q S, Urbakh M. Structural superlubricity and ultralow friction across the length scales. Nature 563(7732): 485–492 (2018)
Crossref Google Scholar
[19]
Dienwiebel M, Verhoeven G S, Pradeep N, Frenken J W M, Heimberg J A, Zandbergen H W. Superlubricity of graphite. Phys Rev Lett 92(12): 126101 (2004)
Crossref Google Scholar
[20]
Ru G L, Qi W H, Tang K W, Wei Y R, Xue T W. Interlayer friction and superlubricity in bilayer graphene and MoS2/MoSe2 van der Waals heterostructures. Tribol Int 151: 106483 (2020)
Crossref Google Scholar
[21]
Ru G L, Qi W H, Wei Y R, Tang K W, Xue T W. Superlubricity in bilayer isomeric tellurene and graphene/tellurene van der Waals heterostructures. Tribol Int 159: 106974 (2021)
Crossref Google Scholar
[22]
Zhang D L, Li Z B, Klausen L H, Li Q, Dong M D. Friction behaviors of two-dimensional materials at the nanoscale. Mater Today Phys 27: 100771 (2022)
Crossref Google Scholar
[23]
Zhang H W, Chang T. Edge orientation dependent nanoscale friction. Nanoscale 10(5): 2447–2453 (2018)
Crossref Google Scholar
[24]
Wei Y R, Ru G L, Qi W H, Tang K W, Xue T W. Interlayer friction in graphene/MoS2, graphene/NbSe2, tellurene/MoS2 and tellurene/NbSe2 van der Waals heterostructures. Front Mech Eng 8: 879561 (2022)
Crossref Google Scholar
[25]
Tang K W, Ru G L, Qi W H, Liu W M. Moiré pattern effect on sliding friction of two-dimensional materials. Tribol Int 180: 108288 (2023)
Crossref Google Scholar
[26]
Tang K W, Qi W H. Moiré-pattern-tuned electronic structures of van der Waals heterostructures. Adv Funct Mater 30(32): 2002672 (2020)
Crossref Google Scholar
[27]
Wang K Q, Qu C Y, Wang J, Ouyang W G, Ma M, Zheng Q S. Strain engineering modulates graphene interlayer friction by moiré pattern evolution. ACS Appl Mater Inter 11(39): 36169–36176 (2019)
Crossref Google Scholar
[28]
Minkin A S, Lebedeva I V, Popov A M, Knizhnik A A. Atomic-scale defects restricting structural superlubricity: Ab initio study on the example of the twisted graphene bilayer. Phys Rev B 104(7): 075444 (2021)
Crossref Google Scholar
[29]
Marom N, Bernstein J, Garel J, Tkatchenko A, Joselevich E, Kronik L, Hod O. Stacking and registry effects in layered materials: The case of hexagonal boron nitride. Phys Rev Lett 105(4): 046801 (2010)
Crossref Google Scholar
[30]
Mounet N, Gibertini M, Schwaller P, Campi D, Merkys A, Marrazzo A, Sohier T, Castelli I E, Cepellotti A, Pizzi G, et al. Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds. Nature Nanotech 13(3): 246–252 (2018)
Crossref Google Scholar
[31]
Zhang H W, Guo Z R, Gao H, Chang T. Stiffness-dependent interlayer friction of graphene. Carbon 94: 60–66 (2015)
Crossref Google Scholar
[32]
Aronov V, D’Souza A F, Kalpakjian S, Shareef I. Interactions among friction, wear, and system stiffness—Part 1: Effect of normal load and system stiffness. J Tribol 106(1): 54–58 (1984)
Crossref Google Scholar
[33]
Vanossi A, Manini N, Urbakh M, Zapperi S, Tosatti E. Colloquium: Modeling friction: From nanoscale to mesoscale. Rev Mod Phys 85(2): 529–552 (2013)
Crossref Google Scholar
[34]
Wolloch M, Losi G, Chehaimi O, Yalcin F, Ferrario M, Righi M C. High-throughput generation of potential energy surfaces for solid interfaces. Comput Mater Sci 207: 111302 (2022)
Crossref Google Scholar
[35]
Ge X Y, Chai Z Y, Shi Q Y, Liu Y F, Wang W Z. Graphene superlubricity: A review. Friction 11(11): 1953–1973 (2023)
Crossref Google Scholar
[36]
Huang P, Deng W L, Qi W, Chen X C, Tian J, Wang Y H, Li X W, Xu J B, Zhang C X, Luo J B. Superlow friction and wear enabled by nanodiamond and hexagonal boron nitride on a-C:H films surfaces in dry nitrogen. Mater Today Nano 24: 100384 (2023)
Crossref Google Scholar
[37]
Wu S C, Meng Z S, Tao X M, Wang Z. Superlubricity of molybdenum disulfide subjected to large compressive strains. Friction 10(2): 209–216 (2022)
Crossref Google Scholar
[38]
Deng Z, Smolyanitsky A, Li Q Y, Feng X Q, Cannara R J. Adhesion-dependent negative friction coefficient on chemically modified graphite at the nanoscale. Nature Mater 11(12): 1032–1037 (2012)
Crossref Google Scholar
[39]
Tang K W, Qi W H, Wei Y R, Ru G L, Liu W M. High-throughput calculation of interlayer van der waals forces validated with experimental measurements. Research 2022: 9765121 (2022)
Crossref Google Scholar
[40]
Hod O. The registry index: A quantitative measure of materials’ interfacial commensurability. ChemPhysChem 14(11): 2376–2391 (2013)
Crossref Google Scholar
[41]
Cao W, Hod O, Urbakh M. Interlayer registry index of layered transition metal dichalcogenides. J Phys Chem Lett 13(15): 3353–3359 (2022)
Crossref Google Scholar
Friction
Volume 12 Issue 8,
August 2024
Pages 1897-1908
DOI: 10.1007/s40544-024-0901-8
Cite this article:
TANG K, QI W, RU G, et al. Screening of low-friction two-dimensional materials from high-throughput calculations using lubricating figure of merit. Friction, 2024, 12(8): 1897-1908. https://doi.org/10.1007/s40544-024-0901-8

180

Views

3

Downloads

3

Crossref

2

Web of Science

3

Scopus

0

CSCD

Altmetrics
Received: 10 October 2023
Revised: 21 December 2023
Accepted: 26 March 2024
Published: 23 May 2024
© The author(s) 2024.

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made.

The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder.

To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
Return