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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
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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

tribologytwo-dimensional materialsMoiré patternshigh-throughput calculationlow-friction materials

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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

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

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