Effect and regulation of pore defects on mechanical properties of graphene

Y Liu and JG Guo and ZN Zhao, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 206, 112870 (2025).

DOI: 10.1016/j.jpcs.2025.112870

Defects are common in graphene. Through defects design, various properties of graphene can be optimized, improved and regulated, and the application scope of graphene can be expanded. In this paper, a new approach to tuning the mechanical properties of graphene by introducing pore defects is proposed. The effects of inter-pore distance, pore arrangement, defect unit size, and the proportion of pore defects on the mechanical properties of monolayer graphene were systematically studied by molecular dynamics simulation, and the microscopic mechanism was revealed by the theoretical model. Through the design of pore defects, the strength (32.5-78.4 GPa), failure strain (0.048-0.12), and elastic modulus (707.69-924.19 GPa) of graphene can be regulated within a wide range. Most notably, this work reveals how the transition of graphene from brittleness to plasticity can be achieved by defect arranged. When the pore defects are arranged longitudinally, with only one carbon ring between the pores, and connected in an armchair pattern, graphene exhibits a distinct plastic interval, achieving a brittle-plastic transition. It is also found that the regulation of plastic platform stress and plastic interval strain can be realized by adjusting the size and transverse proportion of the defects. This research, which discusses the tunability of graphene mechanical properties via the pore defects design, is a breakthrough in customizing twodimensional materials, and also provides a reference for the application of graphene in supercapacitors, water purification, flexible electronics, and composite materials.

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