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<p>This study investigates the mechanism by which carbon ion irradiation repairs defects in bilayer graphene and evaluates its influence on mechanical properties. An initial, defect-free bilayer graphene model was constructed using molecular dynamics simulations. Carbon ion irradiation was then simulated at various doses (20–90 ions/nm²) and energies (0.02–2&#xa0;keV). After irradiation, biaxial tensile tests were performed to assess changes in mechanical behavior. The results indicate that, under low-dose irradiation, only a small number of defects are generated; concurrently, a localized annealing effect briefly enhances the mechanical properties of graphene. In contrast, high-dose irradiation creates a large number of defects, and the repair effect is insufficient to offset the extent of defect formation, resulting in a pronounced reduction in mechanical strength. Regarding irradiation energy, low energies primarily induce surface-adsorbed defects, whereas high‐energy irradiation produces through‐thickness defects. Notably, when the irradiation energy is set to 0.5&#xa0;keV, a significant improvement in mechanical performance is observed after treatment. This work elucidates the fundamental principles governing carbon ion irradiation–induced defect repair in bilayer graphene. The findings offer theoretical guidance for defect control and performance optimization in graphene-based materials, carrying both scientific significance and practical value.</p>

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Molecular dynamics study of bilayer graphene under carbon ion irradiation: Correlation between defect types and mechanical performance

  • 期刊论文

  • 发表日期：

    2026年1月6日

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  • Qinyou Yang,
  • Xinran Wang,
  • Niwei Zhu,
  • Yumo Cai,
  • Yanan Zhang

摘要

This study investigates the mechanism by which carbon ion irradiation repairs defects in bilayer graphene and evaluates its influence on mechanical properties. An initial, defect-free bilayer graphene model was constructed using molecular dynamics simulations. Carbon ion irradiation was then simulated at various doses (20–90 ions/nm²) and energies (0.02–2 keV). After irradiation, biaxial tensile tests were performed to assess changes in mechanical behavior. The results indicate that, under low-dose irradiation, only a small number of defects are generated; concurrently, a localized annealing effect briefly enhances the mechanical properties of graphene. In contrast, high-dose irradiation creates a large number of defects, and the repair effect is insufficient to offset the extent of defect formation, resulting in a pronounced reduction in mechanical strength. Regarding irradiation energy, low energies primarily induce surface-adsorbed defects, whereas high‐energy irradiation produces through‐thickness defects. Notably, when the irradiation energy is set to 0.5 keV, a significant improvement in mechanical performance is observed after treatment. This work elucidates the fundamental principles governing carbon ion irradiation–induced defect repair in bilayer graphene. The findings offer theoretical guidance for defect control and performance optimization in graphene-based materials, carrying both scientific significance and practical value.