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Mechanical Behaviors of Angle-Ply Black Phosphorus by Molecular Dynamics Simulations

机译:角层黑色磷的力学行为的分子动力学模拟

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摘要

Regular black phosphorus (BP) sheets possess strongly anisotropic properties due to the unique puckered atomistic configuration, making such BP mechanically very weak in the armchair direction. The present work aims to address this issue by proposing an angle-ply double-layer black phosphorus (DLBP) structure in which two individual atomic layers with different orientation angles are stacked up. The molecular dynamics simulations based on Stillinger-Weber potential show that the in-plane mechanical properties of such a DLBP structure, e.g., Young’s modulus and tensile strength are significantly influenced by the stacking angle of each layer. The property anisotropy of DLBP decreases as the stacking angle difference δ between two layers increases and becomes isotropic when δ = 90°. This work also shed insight into mechanisms of angle-ply layers underlying the mechanical behaviors of DLBP at the nanoscale, suggesting that the anisotropic material properties can be effectively controlled and tuned through the appropriately selected stacking angles.
机译:普通的黑磷(BP)片由于其独特的褶皱原子结构而具有很强的各向异性,从而使这种BP在扶手椅方向上在机械上非常弱。本工作旨在通过提出一种角度单层双层黑磷(DLBP)结构来解决这个问题,在该结构中,具有不同取向角的两个单独的原子层被堆叠起来。基于Stillinger-Weber势的分子动力学模拟表明,这种DLBP结构的面内机械性能(例如,杨氏模量和拉伸强度)受每一层堆叠角的显着影响。 DLBP的特性各向异性随着两层之间的堆叠角差δ的增加而减小,并在δ= 90°时变为各向同性。这项工作还使人们深入了解了DLBP在纳米尺度上的力学行为背后的层角层机制,这表明可以通过适当选择的堆叠角度有效控制和调整各向异性材料的性能。

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