2024
DOI: 10.3390/lubricants12070245
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Impact of Interatomic Potentials on Atomic-Scale Wear of Graphene: A Molecular Dynamics Study

Xueqi Ye,
Jie Zhang,
Ping Chen

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… Show more

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