Mechanical behaviors of angle-ply black phosphorus by molecular dynamics simulations

Li, L, Sun, R and Yang, J 2018, 'Mechanical behaviors of angle-ply black phosphorus by molecular dynamics simulations', Nanomaterials, vol. 8, no. 10, pp. 1-8.


Document type: Journal Article
Collection: Journal Articles

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Title Mechanical behaviors of angle-ply black phosphorus by molecular dynamics simulations
Author(s) Li, L
Sun, R
Yang, J
Year 2018
Journal name Nanomaterials
Volume number 8
Issue number 10
Start page 1
End page 8
Total pages 8
Publisher MDPIAG
Abstract 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 delta between two layers increases and becomes isotropic when delta = 90 degrees. 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.
Subject Solid Mechanics
Keyword(s) Angle-ply microstructure
Double-layer black phosphorus
Mechanical behaviors
Molecular dynamics simulation
Stacking angle difference
DOI - identifier 10.3390/nano8100758
Copyright notice © 2018 by the authors. Licensee MDPI, Basel, Switzerland. Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
ISSN 2079-4991
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