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Reactive molecular dynamics simulations of the mechanical properties of various phosphorene allotropes

机译:各种磷烯异滴功率的反应性分子动力学模拟

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摘要

Although various phosphorene allotropes have been theoretically predicted to be stable at 0 K, the mechanical properties and fracture mechanism at room temperature remain unclear for many of them. We investigate through reactive molecular dynamics simulations at room temperature the mechanical properties of phosphorene allotropes including: five sheets with hexagonal structures (beta-, gamma-, delta-, theta-, and alpha-phosphorene), one sheet with 4-8 membered rings (4-8-P), and two sheets with 5-7 membered rings. High, moderate and slight anisotropies in their mechanical properties are observed, depending on their crystal structures. Their Young's moduli and tensile strength are approximately in the range from 7.3% through 25%, and from 8.6% through 22% of those of graphene, respectively. At the early stage of fracture, eye-shaped cracks are formed by local bond breaking and perpendicular to the tensile direction in hexagonal and 4-8-P sheets. Complete fractures take place with straight cracks in these hexagonal sheets under tension along the zigzag direction and under tension along the square edge direction in the 4-8-P sheet. Crack meandering and branching are observed during the tension of alpha-, beta-, and gamma-phosphorene along the armchair direction; and along the square diagonal direction in the 4-8-P sheet. Under uniaxial tension of two phosphorene sheets with 5-7 atom rings, 12 and 10 membered rings are formed by merging two neighbor heptagons, and a heptagon and its neighbor pentagon, respectively. These 12 and 10 membered rings coalesce subsequently, causing the failure of these two sheets. The results are of great importance in the design of these novel phosphorene allotropes.
机译:尽管各种磷杂环同素异形体已被理论预测是稳定的,在0 K,机械性能和断裂机理在室温下仍不清楚对于很多。我们通过反应性分子动力学模拟在室温下调查磷杂环同素异形体的机械性能,包括:五张片材具有六角形结构(β-,γ-,δ-,theta-,和α-亚磷),一个片具有4-8元环的(4-8-P),和两片与5-7元环。高,中和在它们的机械性能轻微各向异性观察到,这取决于它们的晶体结构。其杨氏模量和拉伸强度是在大约从7.3%至25%的范围内,从8.6%分别通过这些石墨烯的22%。在断裂的初期阶段,眼形裂纹是通过在六方晶系和4-8-P片本地键的断裂和垂直于拉伸方向形成。完整骨折发生与下沿着Z字形方向和下沿4-8-P片的正方形边缘方向张力的张力在这些六边形薄片直裂缝。裂纹和蜿蜒的α-张力期间观察到支化,β-,和沿着扶手椅方向伽马亚磷;和沿4-8-P片的正方形对角线方向。下与5-7原子的环,12和10元环中,两个磷杂环片单轴拉伸是通过合并两个邻居七边形分别七边形和其相邻五边形,形成,和。这些12个10元环随后聚结,从而导致这两个片的失败。其结果是在这些新亚磷同素异形体的设计非常重要。

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