原子间电位对石墨烯原子级磨损的影响:分子动力学研究

IF 3.1 3区 工程技术 Q2 ENGINEERING, MECHANICAL Lubricants Pub Date : 2024-07-04 DOI:10.3390/lubricants12070245
Xueqi Ye, Jie Zhang, Ping-Shun Chen
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引用次数: 0

摘要

选择合适的经验原子间势对于准确描述原子间相互作用以及模拟石墨烯的摩擦和磨损至关重要。在分子动力学模拟中采用了四种经验势--Tersoff、REBO、AIREBO 和 LCBOP--来研究石墨烯在原子尺度上的磨损过程。研究发现,石墨烯的摩擦过程可分为三个不同的阶段:弹性变形、塑性变形和磨损。利用逐步增加载荷的方法,确定了石墨烯在四种不同经验电位下每个阶段的临界载荷。此外,还详细分析了斯通-威尔士(SW)缺陷的形成、键的分布、键的断裂和愈合以及皱纹的形成。最后,就摩擦系数和磨损形态与之前的实验结果进行了比较。
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Impact of Interatomic Potentials on Atomic-Scale Wear of Graphene: A Molecular Dynamics Study
Selecting an appropriate empirical interatomic potential is essential for accurately describing interatomic interactions and simulating the friction and wear of graphene. Four empirical potentials—Tersoff, REBO, AIREBO, and LCBOP—were employed in molecular dynamics simulations to study the wear process of graphene at the atomic scale. The frictional process of graphene was found to be divisible into three distinct phases: elastic deformation, plastic deformation, and wear. Using a progressively increasing load method, the critical load for each phase of graphene under four different empirical potentials was identified. Furthermore, the formation of Stone–Wales (SW) defects, bond distribution, bond breaking and healing, and wrinkle formation were analyzed in detail. Finally, a comparison was made with previous experimental results regarding friction coefficient and wear morphology.
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来源期刊
Lubricants
Lubricants Engineering-Mechanical Engineering
CiteScore
3.60
自引率
25.70%
发文量
293
审稿时长
11 weeks
期刊介绍: This journal is dedicated to the field of Tribology and closely related disciplines. This includes the fundamentals of the following topics: -Lubrication, comprising hydrostatics, hydrodynamics, elastohydrodynamics, mixed and boundary regimes of lubrication -Friction, comprising viscous shear, Newtonian and non-Newtonian traction, boundary friction -Wear, including adhesion, abrasion, tribo-corrosion, scuffing and scoring -Cavitation and erosion -Sub-surface stressing, fatigue spalling, pitting, micro-pitting -Contact Mechanics: elasticity, elasto-plasticity, adhesion, viscoelasticity, poroelasticity, coatings and solid lubricants, layered bonded and unbonded solids -Surface Science: topography, tribo-film formation, lubricant–surface combination, surface texturing, micro-hydrodynamics, micro-elastohydrodynamics -Rheology: Newtonian, non-Newtonian fluids, dilatants, pseudo-plastics, thixotropy, shear thinning -Physical chemistry of lubricants, boundary active species, adsorption, bonding
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