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<p>This study uses Molecular Dynamics (MD) simulations to investigate how temperature, dimensions, and vacancy defects affect the mechanical properties of a planar net-τ nanotube. Non-equilibrium MD simulations are performed using the AIREBO interatomic potential, which is chosen for its ability to model bond breaking and long-range van der Waals interactions. The mechanical properties of interest consist of Young’s modulus, ultimate strength, fracture strain, strain at ultimate stress, stress-strain curve and fracture process. The results indicate that longer nanotubes exhibit increased stiffness due to enhanced interatomic bonding and fewer defects, leading to a slower change in elastic modulus with length. Zigzag configurations have higher elastic modulus than armchair but converge beyond 70 Å. Increasing radius raises the modulus, reaching about 650 GPa for armchair at 3 Å and 735 GPa for zigzag at 6 Å, indicating anisotropy. Higher temperatures reduce ductility, especially in zigzag configurations. Increasing defect percentage significantly reduces elastic modulus and ultimate stress, with armchair exceeding zigzag above 2.5% defects.</p>

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Mechanical Properties of Planar Net-τ Nanotube: The Effects of Dimension, Temperature, and Defects in Armchair and Zigzag Configurations

  • 期刊论文

  • 发表日期：

    2025年11月24日

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  • MingCun Pan,
  • Bowen Wei

摘要

This study uses Molecular Dynamics (MD) simulations to investigate how temperature, dimensions, and vacancy defects affect the mechanical properties of a planar net-τ nanotube. Non-equilibrium MD simulations are performed using the AIREBO interatomic potential, which is chosen for its ability to model bond breaking and long-range van der Waals interactions. The mechanical properties of interest consist of Young’s modulus, ultimate strength, fracture strain, strain at ultimate stress, stress-strain curve and fracture process. The results indicate that longer nanotubes exhibit increased stiffness due to enhanced interatomic bonding and fewer defects, leading to a slower change in elastic modulus with length. Zigzag configurations have higher elastic modulus than armchair but converge beyond 70 Å. Increasing radius raises the modulus, reaching about 650 GPa for armchair at 3 Å and 735 GPa for zigzag at 6 Å, indicating anisotropy. Higher temperatures reduce ductility, especially in zigzag configurations. Increasing defect percentage significantly reduces elastic modulus and ultimate stress, with armchair exceeding zigzag above 2.5% defects.