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采用AIREBO势函数,对含有多种空位缺陷的单层石墨烯进行了分子动力学拉伸模拟,分别计算了不同的空位缺陷位置和空位缺陷排布结构对单层石墨烯应力-应变关系的影响。计算结果显示,石墨烯拉伸过程中空位缺陷对其力学性能存在较大的影响。石墨烯内缺陷位置、缺陷排布都对其拉伸过程中发生的撕裂现象有不同程度的影响。对比分析得到,远离石墨烯边界的空位缺陷对其力学稳定性影响较大,可通过控制石墨烯中缺陷的位置,实现对其力学性能的调控。
The AIREBO potential function is used to simulate the single-layer graphene containing multiple vacancy defects by molecular dynamics simulation. The effects of different vacancy defects and vacancy distribution on the stress-strain relationship of single-layer graphene . The calculated results show that vacancy defects have a great influence on the mechanical properties of graphene. Graphene defects within the location, defect arrangement of the phenomenon of tearing occurred in the stretching process have varying degrees of impact. The comparative analysis shows that the vacancy defects far from the graphene boundary have a great influence on the mechanical stability, and the mechanical properties can be controlled by controlling the defects in the graphene.