First-Principles Investigation on the Tribological Properties of h-BN Bilayer Under Variable Load
First-Principles Investigation on the Tribological Properties of h-BN Bilayer Under Variable Load
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变载荷下 h-BN 双层摩擦学性能的第一性原理研究
DOI：
10.1007/s11249-018-1078-y
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发表时间：
2018-12-01
影响因子：
3.2
通讯作者：
Lu, Zhibin
中科院分区：
文献类型：
--
作者：
Zhang, Renhui;Zhao, Juan;Lu, Zhibin
采用第一性原理方法，对h-BN双层膜，在三维势能面（3D-PES）上成功地探讨了不同低摩擦路径在变载荷作用下的主要影响因素。通过静态PES和电荷密度差分析，我们展示了静电相互作用，在0 nN的货车德瓦耳斯贡献方面，逐步影响的形状的3D-PES和低摩擦路径，增加法向载荷。本文中，h-BN双层的滑动性质具有不同的相对取向。特别地，具有可变形状的负载诱导的3D-PES被分配给带隙和排斥货车德瓦尔斯力。值得注意的是，不仅在低载荷下获得低摩擦的相称层，但也高。
Using first-principles method, for h-BN bilayer, we successfully probe the major factors of different low-friction paths in the three-dimensional potential energy surface (3D-PES) under variable loads. By means of the static PES and charge density difference analysis, we demonstrate how electrostatic interactions, with regard for van der Waals contributions at 0 nN, progressively impact the shape of 3D-PES and low-friction paths with increasing the normal load. Herein, the sliding properties of h-BN bilayers have a distinct relative orientation. Especially, the load-induced 3D-PES with variable shape is assigned to the band gap and repulsive van der Waals force. It is noted that the low friction not only is obtained for the commensurate layers under low loads, but also high ones.