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<p>This study explores the mechanical response of Ψ-graphene nanosheets under uniaxial tensile loading using classical molecular dynamics simulations. The influence of pre-existing defects, specifically crack orientation, temperature, and crack length, on key mechanical properties such as elastic modulus, ultimate tensile strength, fracture toughness, and toughness is systematically investigated. AIREBO-M potential is employed to model interatomic interactions within the Ψ-graphene lattice, while uniaxial tension is applied along both x- and y-directions to capture the material’s anisotropic behavior. Results reveal that increasing crack angle and defect size significantly reduce the stiffness and strength of the nanosheet, with cracks aligned parallel to the loading direction promoting premature failure. Similarly, rising temperature leads to a marked degradation in mechanical performance due to thermal softening and enhanced atomic vibrations. Crack propagation analysis confirms that Ψ-graphene undergoes brittle fracture, with the failure mechanism strongly influenced by defect geometry and loading orientation. These findings offer valuable insights into the structural reliability of Ψ-graphene and provide guidelines for its application in flexible and defect-sensitive nano-engineered devices.</p>

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Mechanical Performance of Two-Dimensional Ψ-Graphene: Effects of Pre-existing Cracks and Temperature

  • 期刊论文

  • 发表日期：

    2026年3月11日

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  • Zhanguo Zhu

摘要

This study explores the mechanical response of Ψ-graphene nanosheets under uniaxial tensile loading using classical molecular dynamics simulations. The influence of pre-existing defects, specifically crack orientation, temperature, and crack length, on key mechanical properties such as elastic modulus, ultimate tensile strength, fracture toughness, and toughness is systematically investigated. AIREBO-M potential is employed to model interatomic interactions within the Ψ-graphene lattice, while uniaxial tension is applied along both x- and y-directions to capture the material’s anisotropic behavior. Results reveal that increasing crack angle and defect size significantly reduce the stiffness and strength of the nanosheet, with cracks aligned parallel to the loading direction promoting premature failure. Similarly, rising temperature leads to a marked degradation in mechanical performance due to thermal softening and enhanced atomic vibrations. Crack propagation analysis confirms that Ψ-graphene undergoes brittle fracture, with the failure mechanism strongly influenced by defect geometry and loading orientation. These findings offer valuable insights into the structural reliability of Ψ-graphene and provide guidelines for its application in flexible and defect-sensitive nano-engineered devices.