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The effect of Stone-Wales defect on the tensile behavior and fracture of single-walled carbon nanotubes

机译：Stone-Wales缺陷对单壁碳纳米管的拉伸行为和断裂的影响

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摘要

The effectiveness of carbon nanotubes as reinforcements in the next generation of composites is designated by their mechanical behavior as standalone units. One of the most commonly present topological defects, whose effect on the mechanical behavior of carbon nanotubes needs to be clarified, is the Stone-Wales (SW) defect. In this paper, the effect of SW defect on the tensile behavior and fracture of armchair, zigzag and chiral single-walled carbon nanotubes (SWCNTs) was studied using an atomistic-based progressive fracture model. The model uses the finite element method for analyzing the structure of SWCNTs and the modified Morse interatomic potential for describing the nonlinear force-field of the C-C bonds. In all cases examined, the SW defect serves as nucleation site for fracture. Its effect on the tensile behavior of the SWCNTs depends solely on nanotube chirality. In armchair SWCNTs, contrary to zigzag ones, a significant reduction in failure stress and failure strain was predicted; ranging from 18% to 25% and from 30% to 41%, respectively. In chiral SWCNTs, the effect of the defect is between those of the armchair and zigzag SWCNTs, depending on chiral angle. The stiffness of the nanotubes was not affected. The nanotube size was found to play a minimal role in the tensile behavior of SW-defected SWCNTs; only in cases of very small nanotube diameters, where the fraction of defect area to the nanotube area is high, was a larger decrease in the failure stress predicted.
机译：碳纳米管作为下一代复合材料中增强材料的有效性由其机械性能指定为独立单元。 Stone-Wales（SW）缺陷是最常见的拓扑缺陷之一，其对碳纳米管的机械性能的影响需要弄清楚。本文采用基于原子的渐进断裂模型研究了SW缺陷对扶手椅，之字形和手性单壁碳纳米管（SWCNT）的拉伸行为和断裂的影响。该模型使用有限元方法分析SWCNT的结构，并使用修正的Morse原子间势来描述C-C键的非线性力场。在所有检查的病例中，SW缺损均是骨折的成核部位。它对单壁碳纳米管拉伸性能的影响仅取决于纳米管的手性。与之字形的相反，在扶手椅型SWCNT中，预计破坏应力和破坏应变将显着降低。范围分别为18％至25％和30％至41％。在手性SWCNT中，缺陷的影响介于扶手椅和锯齿形SWCNT之间，具体取决于手性角度。纳米管的刚度不受影响。发现纳米管的尺寸在SW变形的SWCNT的拉伸行为中起着最小的作用。仅在纳米管直径非常小的情况下（缺陷区域占纳米管区域的比例很高），才能预测到较大的破坏应力下降。

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