{"title":"利用润滑功勋值通过高通量计算筛选低摩擦二维材料","authors":"Kewei Tang, Weihong Qi, Guoliang Ru, Weimin Liu","doi":"10.1007/s40544-024-0901-8","DOIUrl":null,"url":null,"abstract":"<p>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<sup>−3</sup>. Eventually, a small set of 21 materials with a figure of merit lower than 10<sup>−4</sup> 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.</p>","PeriodicalId":12442,"journal":{"name":"Friction","volume":"70 1","pages":""},"PeriodicalIF":6.3000,"publicationDate":"2024-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Screening of low-friction two-dimensional materials from high-throughput calculations using lubricating figure of merit\",\"authors\":\"Kewei Tang, Weihong Qi, Guoliang Ru, Weimin Liu\",\"doi\":\"10.1007/s40544-024-0901-8\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>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<sup>−3</sup>. Eventually, a small set of 21 materials with a figure of merit lower than 10<sup>−4</sup> 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.</p>\",\"PeriodicalId\":12442,\"journal\":{\"name\":\"Friction\",\"volume\":\"70 1\",\"pages\":\"\"},\"PeriodicalIF\":6.3000,\"publicationDate\":\"2024-05-23\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Friction\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://doi.org/10.1007/s40544-024-0901-8\",\"RegionNum\":1,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"ENGINEERING, MECHANICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Friction","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1007/s40544-024-0901-8","RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"ENGINEERING, MECHANICAL","Score":null,"Total":0}
Screening of low-friction two-dimensional materials from high-throughput calculations using lubricating figure of merit
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.
期刊介绍:
Friction is a peer-reviewed international journal for the publication of theoretical and experimental research works related to the friction, lubrication and wear. Original, high quality research papers and review articles on all aspects of tribology are welcome, including, but are not limited to, a variety of topics, such as:
Friction: Origin of friction, Friction theories, New phenomena of friction, Nano-friction, Ultra-low friction, Molecular friction, Ultra-high friction, Friction at high speed, Friction at high temperature or low temperature, Friction at solid/liquid interfaces, Bio-friction, Adhesion, etc.
Lubrication: Superlubricity, Green lubricants, Nano-lubrication, Boundary lubrication, Thin film lubrication, Elastohydrodynamic lubrication, Mixed lubrication, New lubricants, New additives, Gas lubrication, Solid lubrication, etc.
Wear: Wear materials, Wear mechanism, Wear models, Wear in severe conditions, Wear measurement, Wear monitoring, etc.
Surface Engineering: Surface texturing, Molecular films, Surface coatings, Surface modification, Bionic surfaces, etc.
Basic Sciences: Tribology system, Principles of tribology, Thermodynamics of tribo-systems, Micro-fluidics, Thermal stability of tribo-systems, etc.
Friction is an open access journal. It is published quarterly by Tsinghua University Press and Springer, and sponsored by the State Key Laboratory of Tribology (TsinghuaUniversity) and the Tribology Institute of Chinese Mechanical Engineering Society.