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

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{
  "revision": 4, 
  "id": "2028", 
  "created": "2023-12-19T11:59:29.082546+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:3n-x2", 
    "status": "published", 
    "title": "Screening of low-friction two-dimensional materials from high-throughput calculations using frictional figure of merit", 
    "mcid": "2023.199", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "The database file and the query program", 
        "key": "database.7z", 
        "size": 116344508, 
        "checksum": "md5:931bca49d0208ee6a5d3c7c2ca216ce3"
      }, 
      {
        "description": "Description", 
        "key": "readme.txt", 
        "size": 268, 
        "checksum": "md5:0cfcaf1f70fe7c11a077ab0e427022d5"
      }
    ], 
    "owner": 442, 
    "_oai": {
      "id": "oai:materialscloud.org:2028"
    }, 
    "keywords": [
      "Two-dimensional materials", 
      "High-throughput calculation", 
      "Tribology", 
      "Low-friction materials", 
      "Moir\u00e9 patterns"
    ], 
    "conceptrecid": "2027", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "citation": "Kewei Tang, Weihong Qi, Guoliang Ru, Weimin Liu, Friction, (under review)"
      }
    ], 
    "publication_date": "Dec 21, 2023, 09:37:58", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2028", 
    "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 Moir\u00e9 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.", 
    "version": 1, 
    "contributors": [
      {
        "email": "tangkeweisirius@hotmail.com", 
        "affiliations": [
          "State Key Laboratory of Solidification Processing and Center of Advanced Lubrication and Seal Materials, Northwestern Polytechnical University, Xi\u2019an 710072, China"
        ], 
        "familyname": "Tang", 
        "givennames": "Kewei"
      }, 
      {
        "email": "qiwh216@nwpu.edu.cn", 
        "affiliations": [
          "State Key Laboratory of Solidification Processing and Center of Advanced Lubrication and Seal Materials, Northwestern Polytechnical University, Xi\u2019an 710072, China", 
          "Shandong Laboratory of Yantai Advanced Materials and Green Manufacturing, Yantai 265503, China"
        ], 
        "familyname": "Qi", 
        "givennames": "Weihong"
      }, 
      {
        "email": "rugl6263@foxmail.com", 
        "affiliations": [
          "State Key Laboratory of Solidification Processing and Center of Advanced Lubrication and Seal Materials, Northwestern Polytechnical University, Xi\u2019an 710072, China"
        ], 
        "familyname": "Ru", 
        "givennames": "Guoliang"
      }, 
      {
        "email": "wmliu@licp.cas.cn", 
        "affiliations": [
          "State Key Laboratory of Solidification Processing and Center of Advanced Lubrication and Seal Materials, Northwestern Polytechnical University, Xi\u2019an 710072, China", 
          "State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000, China"
        ], 
        "familyname": "Liu", 
        "givennames": "Weimin"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2023-12-21T08:37:58.593303+00:00"
}