Anisotropic mechanical behavior of porous graphene-based carbon nanotubes with quadrangular, pentagonal, hexagonal, and tetradecagonal pores (QPHT- graphene nanotubes): Insights from molecular dynamics simulations

YN Zhang and LC Zhao, PHYSICA B-CONDENSED MATTER, 716, 417632 (2025).

DOI: 10.1016/j.physb.2025.417632

The mechanical properties of QPHT (Quadrangular, Pentagonal, Hexagonal, and Tetradecagonal) graphene nanotubes are investigated using molecular dynamics simulations. The study reveals that nanotube diameter and length significantly influence mechanical behavior: smaller diameters (e.g., 5 & Aring;) and shorter lengths (e.g., 50 & Aring;) enhance stiffness and strength but reduce ductility, while larger diameters (e.g., 15 & Aring;) and longer lengths (e.g., 150 & Aring;) improve flexibility. Temperature elevation (200-1000 K) degrades mechanical performance, with elastic modulus decreasing by up to 40 % at 1000 K. Defect concentrations as low as 0.5 % reduces ultimate stress by 10-15 %, escalating to 30-35 % at 3 % defects. Multi-walled nanotubes exhibit superior properties, with triple-walled structures showing a 25-30 % increase in toughness compared to single-walled counterparts. The anisotropic mechanical response, coupled with insights into fracture mechanisms, underscores the potential of QPHT nanotubes for nanotechnology applications, provided defect control and structural optimization are prioritized.

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