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

Kewei Tang1*, Weihong Qi1,2*, Guoliang Ru1*, Weimin Liu1,3*

1 State Key Laboratory of Solidification Processing and Center of Advanced Lubrication and Seal Materials, Northwestern Polytechnical University, Xi’an 710072, China

2 Shandong Laboratory of Yantai Advanced Materials and Green Manufacturing, Yantai 265503, China

3 State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000, China

* Corresponding authors emails: tangkeweisirius@hotmail.com, qiwh216@nwpu.edu.cn, rugl6263@foxmail.com, wmliu@licp.cas.cn
DOI10.24435/materialscloud:3n-x2 [version v1]

Publication date: Dec 21, 2023

How to cite this record

Kewei Tang, Weihong Qi, Guoliang Ru, Weimin Liu, Screening of low-friction two-dimensional materials from high-throughput calculations using frictional figure of merit, Materials Cloud Archive 2023.199 (2023), https://doi.org/10.24435/materialscloud:3n-x2


Two-dimensional materials are excellent lubricants with inherent advantages. However, superlubricity has only been reported in a few of them. It is a regret that other promising 2D materials with different physical properties cannot be discovered and applied in production so that energy consumption can be greatly reduced. Here we carry out high-throughput calculations for 1475 two-dimensional materials and screen for low-friction ones. To set a standard, we propose, for the first time, a geometry-independent frictional figure of merit based on the condition for stick-slip transition and our theory of Moiré friction. For the efficient calculation of this figure of merit, an innovative approach is developed based on an improved registry index model. Through the calculation, 340 materials are 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 are screened out within them. These materials can provide diversified choices for applications. In addition, the efficient computational approach demonstrated in this work can be used to study other stacking-dependent properties.

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External references

Journal reference
Kewei Tang, Weihong Qi, Guoliang Ru, Weimin Liu, Friction, (under review)


Two-dimensional materials High-throughput calculation Tribology Low-friction materials Moiré patterns

Version history:

2023.199 (version v1) [This version] Dec 21, 2023 DOI10.24435/materialscloud:3n-x2