论文标题
关于基于流行磷酸的纳米管的机械性能：反应性分子动力学研究
On the Mechanical Properties of Popgraphene-based Nanotubes: a Reactive Molecular Dynamics Study
论文作者
论文摘要
基于碳的管状材料对将来的电子产品和光电设备应用引起了极大的兴趣。在这项工作中，我们在计算上研究了Popgraphene（Popnts）生成的纳米管的机械性能。 Popgraphene是一个2D碳同素同素，由$ 5-8-5 $的环组成。我们对不同手势的POPNT（$（n，0）$和$（0，n）$）和/或直径进行了完全原子反应性（RAEXFF）分子动力学，并在不同的温度下（从300到1200K）。结果表明，试管是热稳定的（至少高达1200K）。所有试管都以准线性行为呈现应力/应变曲线，然后突然下降应力值。有趣的是，与锯齿形的类似扶手椅（$（n，0）$）形成对比时，类似扶手椅的Popnts（$（0，n）$）可能会承受更高的应变负荷。此外，已经获得了年轻的模量（$ y_ {mod} $）（750-900 GPA）和终极强度（$σ_{us} $）（120-150 GPA）值与报道的传统扶手椅和Zigzag碳纳米管的报道相似。 $ y_ {mod} $值为POPNT获得的值并不显着取决于温度。尽管$（0，n）$的$σ_{us} $值显示了与温度的准线性依赖性，但$（n，0）$却没有明确的趋势。
Carbon-based tubular materials have sparked a great interest for future electronics and optoelectronics device applications. In this work, we computationally studied the mechanical properties of nanotubes generated from popgraphene (PopNTs). Popgraphene is a 2D carbon allotrope composed of $5-8-5$ rings. We carried out fully atomistic reactive (ReaxFF) molecular dynamics for PopNTs of different chiralities ($(n,0)$ and $(0,n)$) and/or diameters and at different temperatures (from 300 up to 1200K). Results showed that the tubes are thermally stable (at least up to 1200K). All tubes presented stress/strain curves with a quasi-linear behavior followed by an abrupt drop of stress values. Interestingly, armchair-like PopNTs ($(0,n)$) can stand a higher strain load before fracturing when contrasted to the zigzag-like ones ($(n,0)$). Moreover, it was obtained that the Young's modulus ($Y_{Mod}$) (750-900 GPa) and ultimate strength ($σ_{US}$) (120-150 GPa) values are similar to the ones reported for conventional armchair and zigzag carbon nanotubes. $Y_{Mod}$ values obtained for PopNTs are not significantly temperature dependent. While the $σ_{US}$ values for the $(0,n)$ showed a quasi-linear dependence with the temperature, the $(n,0)$ exhibited no clear trends.
