Structural superlubricity at homogenous interface of penta-graphene

IF 6.3 1区 工程技术 Q1 ENGINEERING, MECHANICAL Friction Pub Date : 2024-07-11 DOI:10.1007/s40544-023-0852-5
Xinqi Zhang, Jiayi Fan, Zichun Cui, Tengfei Cao, Junqin Shi, Feng Zhou, Weimin Liu, Xiaoli Fan
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Abstract

Two-dimensional (2D) van der Waals layered materials have been widely used as lubricant. Penta-graphene (PG), a 2D carbon allotrope exclusively composed of irregular carbon pentagons has recently been predicted to have superlubricating property. In the present study, by combining the molecular dynamics simulation and first-principles calculations, we investigated the frictional property of PG in both commensurate and incommensurate contacts. Our calculations show the ultra-low friction at the interface of relatively rotated bilayer PG with twist angles of more than 10° away from the commensurate configuration. Meanwhile, our calculations demonstrate the isotropy of the ultra-low friction at the interface of incommensurate contact, in contrast to the anisotropic of the commensurate contacting interface. Additionally, the evolution of friction force and the fluctuation of potential energy along sliding path correlate closely with the interface’s structure. The energetics and charge density explain the difference between the friction at the interfaces of the commensurate and incommensurate contacts. Not only that, we found the correlation between the intrinsic structural feature and interlayer binding energy. Importantly, our findings on the retainment of the ultra-low friction under work conditions indicates that the superlubricating state of PG has good practical adaptability.

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五石墨烯均质界面的结构超润滑性
二维范德华层材料已被广泛用作润滑剂。五石墨烯(Penta-graphene,PG)是一种完全由不规则碳五边形组成的二维碳同素异形体,最近被预测具有超润滑特性。在本研究中,我们结合分子动力学模拟和第一性原理计算,研究了五石墨烯在同相位和非同相位接触中的摩擦特性。计算结果表明,在相对旋转的双层 PG 的界面上,摩擦力超低,其扭转角大于 10°。同时,我们的计算还表明,在不互称接触界面上的超低摩擦力是各向同性的,而在互称接触界面上的摩擦力则是各向异性的。此外,摩擦力的演变和沿滑动路径的势能波动与界面结构密切相关。能量和电荷密度解释了相等和不相等接触界面摩擦力的差异。不仅如此,我们还发现了内在结构特征与层间结合能之间的相关性。重要的是,我们在工作条件下保持超低摩擦力的研究结果表明,PG 的超润滑状态具有良好的实用适应性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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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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