Molecular dynamics simulation of shear-induced graphitization of amorphous carbon films
Molecular dynamics simulation of shear-induced graphitization of amorphous carbon films
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非晶碳膜剪切诱导石墨化的分子动力学模拟
DOI：
10.1016/j.carbon.2009.03.040
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发表时间：
2009-07-01
期刊：
影响因子：
10.9
通讯作者：
Wang, Hui
中科院分区：
文献类型：
--
作者：
Ma, Tian-Bao;Hu, Yuan-Zhong;Wang, Hui
采用分子动力学模拟方法研究了非晶碳（a-C）薄膜与金刚石摩擦副摩擦接触时的剪切诱导石墨化过程。稳态滑动后，在非晶碳膜表面逐渐形成类石墨烯sp（2）结构，为摩擦诱导非晶碳膜石墨化的实验观察提供了直接证据。石墨化层形成后，石墨化原子层之间发生相对滑动。在剪切过程中，石墨化层中的双轴应力经历了从高压缩（42 GPa）到拉伸（~ 3GPa）的转变。正是局部双轴应力的松弛导致了sp（3）到sp（2）的结构转变。(C)2009爱思唯尔有限公司保留所有权利。
The shear-induced graphitization of amorphous carbon (a-C) films in sliding contact with a diamond counterface is investigated by molecular dynamics (MD) simulations. The gradual formation of a graphene-like sp(2) dominant layer on the a-C film surface is observed after steady-state sliding has been achieved, which provides direct evidence for the experimental observations of friction induced graphitization of a-C film. After the graphitized layer is formed, the relative sliding occurs between the graphitized atomic layers. During the shearing process, the biaxial stress in the graphitized layer experiences a transition from highly compressive (42 GPa) to tensile (-3 GPa). It is the relaxation of the local biaxial stress that leads to the sp(3)-to-sp(2) structural transformation. (C) 2009 Elsevier Ltd. All rights reserved.