利用润滑功勋值通过高通量计算筛选低摩擦二维材料

IF 6.3 1区 工程技术 Q1 ENGINEERING, MECHANICAL
Friction Pub Date : 2024-05-23 DOI:10.1007/s40544-024-0901-8
Kewei Tang, Weihong Qi, Guoliang Ru, Weimin Liu
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引用次数: 0

摘要

二维材料是极佳的润滑剂,具有与生俱来的优势。然而,目前仅有少数此类材料具有超润滑性。遗憾的是,具有不同物理性质的其他有前途的二维(2D)材料尚未被发现或应用于生产;因此,能耗可以大大降低。在此,我们对 1475 种二维材料进行了高通量计算,并筛选出了低摩擦材料。为了树立一个标准,我们根据粘滑过渡的条件和莫伊里摩擦理论,首次提出了与几何形状无关的润滑功绩值。为了有效计算这一优点系数,我们在改进的登记指数模型基础上开发了一种创新方法。通过计算,发现有 340 种材料的摩擦系数低于 10-3。最终,筛选出 21 种优越性低于 10-4 的材料。这些材料可为各种应用提供多种选择。此外,这项工作中展示的高效计算方法还可用于研究其他依赖堆叠的特性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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

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.

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来源期刊
Friction
Friction Engineering-Mechanical Engineering
CiteScore
12.90
自引率
13.20%
发文量
324
审稿时长
13 weeks
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.
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