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Buckling Of Blue Phosphorus Nanotubes Under Axial Compression: Insights From Molecular Dynamics Simulations, Shiping Jiang, Huiling Wu, Liangzhi Kou, Chun Tang, Chengyuan Wang, Changfeng Chen

Physics & Astronomy Faculty Research

We report on mechanical properties of blue phosphorus nanotubes (BluePNTs) from systematic molecular dynamics simulations, adopting a Stillinger-Weber potential with parameters determined by fitting to energetic and structural data from first-principles calculations. Our results corroborate the previously reported bending poison effect and size-dependent buckling behaviors. Under axial compression, current simulations predict a shell-to-column buckling mode transition for BluePNTs with increasing aspect ratios; further compression of BluePNTs with large aspect ratios results in a column-to-shell buckling mode transition. Associated critical buckling strains can be described by the continuum mechanics theory. We also simulated buckling behavior of black phosphorus nanotubes (BlackPNTs) and …