石墨烯（石墨）纳米楔形物的力学性能和断裂模式
Mechanical Properties and Fracture Patterns of Graphene (Graphitic) Nanowiggles
摘要：
石墨烯纳米带（GNW）是通过在原始石墨烯纳米带中进行交替的规则切割而获得的基于石墨烯的纳米结构。GNW是最近合成的，并且已经证明它们通过改变它们的形状而表现出可调的电子和磁性。在这里，我们已经研究了大量的不同形状和大小的GNW的机械性能和断裂模式，使用完全原子反应分子动力学模拟。我们的研究结果表明，GNW的力学性能是强烈依赖于它的形状和大小，作为一个总的趋势，窄片有更大的极限强度和杨氏模量比宽的。根据GNW的形状，估计的杨氏模量值在~ 100-1000 GPa范围内，极限强度在~ 20-110 GPa范围内。此外，应变下的超韧性行为观察到的一些结构。
英文摘要：
Graphene nanowiggles (GNW) are graphene-based nanostructures obtained by making alternated regular cuts in pristine graphene nanoribbons. GNW were recently synthesized and it was demonstrated that they exhibit tunable electronic and magnetic properties by just varying their shape. Here, we have investigated the mechanical properties and fracture patterns of a large number of GNW of different shapes and sizes using fully atomistic reactive molecular dynamics simulations. Our results show that the GNW mechanical properties are strongly dependent on its shape and size and, as a general trend narrow sheets have larger ultimate strength and Young's modulus than wide ones. The estimated Young's modulus values were found to be in a range of ~ 100-1000 GPa and the ultimate strength in a range of ~ 20-110 GPa, depending on GNW shape. Also, super-ductile behaviour under strain was observed for some structures.
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