物理学报2017，Vol.66Issue(19)：268-278,11.DOI:10.7498/aps.66.196802
基于滑动势能面的二维材料原子尺度摩擦行为的量化计算
Quantitative calculation of atomic-scale frictionalbehavior of two-dimensional material based on slidingpotential energy surface
摘要
Abstract
The excellent tribological characteristics of two-dimensional (2D) materials have received great attention, however, how to effectively predict their frictions is still lacking. Here, we propose to obtain the sliding potential energy surface by density functional theory calculations, instead of simplified potential energy function. Thus it is able to solve the frictional behaviors of 2D materials with irregular complex potential energy surfaces. Firstly, we reveal the mechanism of dual-scale stick-slip behavior between a tip and a graphene/Ru(0001) heterostructure. With a dual-wavelength potential energy surface, we observe a similar frictional behavior to those captured in atomic force microscopy experiments, in which a significant long-range stick-slip sawtooth modulation emerges with a period coinciding with the Moiré superlat-tice structure. Secondly, we discuss the interlayer frictions of 2D materials, including graphene/graphene, fluorinated graphene/fluorinated graphene, MoS2/MoS2, graphene/MoS2 and fluorinated graphene/MoS2. With sliding potential energy surface obtained by density functional theory calculations, the interlayer friction is estimated according to the Prandtl-Tomlinson model calculation method. Compared with the friction between homostructures, the friction between heterostructures is lowered by orders of magnitude, which could be attributed to its ultralow sliding potential barrier. The stick-slip instability could be observed in homostructure, while heterostructure exihibits smooth friction loops. The 2D sliding path between the layers is recorded in the sliding process, showing its dependence on both the potential energy barrier and the spring constant. The sliding path shift increases with the increase of potential energy barrier and the decrease of spring constant in the y direction. This method is also applicable to tribological systems with dominated interfacial van der Waals interaction.关键词
原子级摩擦/Prandtl-Tomlinson模型/二维材料/层间滑动Key words
atomic scale friction/Prandtl-Tomlinson model/two-dimensional materials/interlayer sliding引用本文复制引用
史若宇,王林锋,高磊,宋爱生,刘艳敏,胡元中,马天宝..基于滑动势能面的二维材料原子尺度摩擦行为的量化计算[J].物理学报,2017,66(19):268-278,11.基金项目
国家自然科学基金(批准号: 51422504, 51505217, 51527901)资助的课题.Project supported by the National Natural Science Foundation of China (Grant Nos. 51422504, 51505217, 51527901). （批准号: 51422504, 51505217, 51527901）
