温度对Popgraphene膜断裂动力学和弹性性能的影响
Temperature Effects on the Fracture Dynamics and Elastic Properties of Popgraphene Membranes
摘要：
Popgraphene（PopG）是一种由$5-8-5$碳环构成的新型二维平面碳同素异形体。PopG本质上是金属，具有优异的热稳定性和机械稳定性。在这项工作中，我们报告了一个详细的研究热效应的机械性能的PopG膜使用全原子反应（ReaxFF）分子动力学模拟。我们的研究结果表明，PopG呈现出非常明显的断裂机制，这取决于温度和方向的应用拉伸。主要的断裂动力学趋势是温度无关的，并表现出突然断裂，然后快速裂纹扩展。这种各向异性的原因是由于y方向拉伸导致环的形状变形，这导致五边形-八边形和五边形-五边形环连接中的键断裂，这在x方向上没有观察到。PopG的刚性低于石墨烯膜，但杨氏模量值仅小15%。
英文摘要：
Popgraphene (PopG) is a new 2D planar carbon allotrope which is composed of $5-8-5$ carbon rings. PopG is intrinsically metallic and possesses excellent thermal and mechanical stability. In this work, we report a detailed study of the thermal effects on the mechanical properties of PopG membranes using fully-atomistic reactive (ReaxFF) molecular dynamics simulations. Our results showed that PopG presents very distinct fracture mechanisms depending on the temperature and direction of the applied stretching. The main fracture dynamics trends are temperature independent and exhibit an abrupt rupture followed by fast crack propagation. The reason for this anisotropy is due to the fact that y-direction stretching leads to a deformation in the shape of the rings that cause the breaking of bonds in the pentagon-octagon and pentagon-pentagon ring connections, which is not observed for the x-direction. PopG is less stiff than graphene membranes, but the Young's modulus value is only 15% smaller.
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