DFT-based finite element analysis of compressive response in armchair phosphorene nanotubes

In this paper, the finite element method is utilized to evaluate the behavior of the armchair phosphorene nanotubes under the compressive loading. The energy equations of the molecular and structural mechanics are used to obtain the elemental properties. The critical compressive forces of various armchair phosphorene nanotubes are computed with clamped-clamped and clamped-free boundary conditions. Results show that the stability of armchair phosphorene nanotubes increases with increasing nanotube aspect ratio, particularly under clamped-clamped boundary conditions. Finally, the buckling mode shapes of armchair phosphorene nanotubes under different boundary conditions are compared. Our work offers valuable insights into how these nanotubes respond to mechanical stress, helps determine elemental properties, and investigates the effects of nanotube geometry and different boundary conditions on their stability. This knowledge has broad applications in fields like nanotechnology, materials science, and nanomechanics, advancing the understanding of nanoscale materials and their potential for various practical uses.