Atomistic simulation of the uniaxial compression of black phosphorene nanotubes

Van-Trang Nguyen, Minh-Quy Le
Author affiliations


  • Van-Trang Nguyen Thai Nguyen University of Technology, Thai Nguyen city, Vietnam
  • Minh-Quy Le Hanoi University of Science and Technology, Vietnam



atomistic simulation, compression, mechanical properties, phosphorene nanotubes


We study through molecular dynamics finite element method with Stillinger-Weber potential the uniaxial compression of (0, 24) armchair and (31, 0) zigzag black phosphorene nanotubes with approximately equal diameters. Young's modulus, critical stress and critical strain are estimated with various tube lengths. It is found that under uniaxial compression the (0, 24) armchair black phosphorene nanotube buckles, whereas the failure of the (31, 0) zigzag one is caused by local bond breaking near the boundary.


Download data is not yet available.


Metrics Loading ...


T. Hu, Y. Han, and J. Dong. Mechanical and electronic properties of monolayer and bilayer phosphorene under uniaxial and isotropic strains. Nanotechnology, 25, (45), (2014). doi:10.1088/0957-4484/25/45/455703.

C.-X. Wang, C. Zhang, J.-W. Jiang, H. S. Park, and T. Rabczuk. Mechanical strain effects on black phosphorus nanoresonators. Nanoscale, 8, (2), (2016), pp. 901–905. doi:10.1039/c5nr06441d.

Z.-D. Sha, Q.-X. Pei, Z. Ding, J.-W. Jiang, and Y.-W. Zhang. Mechanical properties and fracture behavior of single-layer phosphorene at finite temperatures. Journal of Physics D: Applied Physics, 48, (39), (2015). doi:10.1088/0022-3727/48/39/395303.

Z. Yang, J. Zhao, and N. Wei. Temperature-dependent mechanical properties of monolayer black phosphorus by molecular dynamics simulations. Applied Physics Letters, 107, (2), (2015). doi:10.1063/1.4926929.

W.-H. Chen, C.-F. Yu, I.-C. Chen, and H.-C. Cheng. Mechanical property assessment of black phosphorene nanotube using molecular dynamics simulation. Computational Materials Science, 133, (2017), pp. 35–44. doi:10.1016/j.commatsci.2017.03.008.

K. Cai, J.Wan, N.Wei, and Q. H. Qin. Strength and stability analysis of a single-walled black phosphorus tube under axial compression. Nanotechnology, 27, (27), (2016). doi:10.1088/0957-4484/27/27/275701.

R. Ansari, A. Shahnazari, and S. Rouhi. A density-functional-theory-based finite element model to study the mechanical properties of zigzag phosphorene nanotubes. Physica E: Low-dimensional Systems and Nanostructures, 88, (2017), pp. 272–278. doi:10.1016/j.physe.2017.01.022.

V. Sorkin and Y. Zhang. Mechanical properties of phosphorene nanotubes: a density functional tight-binding study. Nanotechnology, 27, (39), (2016). doi:10.1088/0957-4484/27/39/395701.

V.-T. Nguyen, D.-T. Nguyen, and M.-Q. Le. Atomistic simulation of the uniaxial tension of black phosphorene nanotubes. Vietnam Journal of Mechanics, (2018). doi:10.15625/0866-7136/10751.

Y. Takao, H. Asahina, and A. Morita. Electronic structure of black phosphorus in tight binding approach. Journal of the Physical Society of Japan, 50, (10), (1981), pp. 3362–3369. doi:10.1143/jpsj.50.3362.

J.-W. Jiang. Parametrization of Stillinger–Weber potential based on valence force field model: application to single-layer MoS2 and black phosphorus. Nanotechnology, 26, (31), (2015). doi:10.1088/0957-4484/26/31/315706.

D.-T. Nguyen, M.-Q. Le, V.-T. Nguyen, and T.-L. Bui. Effects of various defects on the mechanical properties of black phosphorene. Superlattices and Microstructures, 112, (2017), pp. 186–199. doi:10.1016/j.spmi.2017.09.021.




How to Cite

V.-T. Nguyen and M.-Q. Le, Atomistic simulation of the uniaxial compression of black phosphorene nanotubes, Vietnam J. Mech. 40 (2018) 243–250. DOI:



Research Article

Most read articles by the same author(s)