{"title":"原子间电位对石墨烯原子级磨损的影响:分子动力学研究","authors":"Xueqi Ye, Jie Zhang, Ping-Shun Chen","doi":"10.3390/lubricants12070245","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":18135,"journal":{"name":"Lubricants","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Impact of Interatomic Potentials on Atomic-Scale Wear of Graphene: A Molecular Dynamics Study\",\"authors\":\"Xueqi Ye, Jie Zhang, Ping-Shun Chen\",\"doi\":\"10.3390/lubricants12070245\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"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.\",\"PeriodicalId\":18135,\"journal\":{\"name\":\"Lubricants\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2024-07-04\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Lubricants\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://doi.org/10.3390/lubricants12070245\",\"RegionNum\":3,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"ENGINEERING, MECHANICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Lubricants","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.3390/lubricants12070245","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ENGINEERING, MECHANICAL","Score":null,"Total":0}
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.
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