Kewei Tang^1*, Weihong Qi^1,2*, Guoliang Ru^1*, Weimin Liu^1,3*

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

Description

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.

Materials Cloud sections using this data

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File name	Size	Description
database.7z MD5md5:931bca49d0208ee6a5d3c7c2ca216ce3	111.0 MiB	The database file and the query program
readme.txt MD5md5:0cfcaf1f70fe7c11a077ab0e427022d5	268 Bytes	Description

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Keywords

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