Mechanical properties of highly defective graphene: from brittle rupture to ductile fracture

Defects are generally believed to deteriorate the superlative performance of graphene-based devices but may also be useful when carefully engineered to tailor the local properties and achieve new functionalities. Central to most defect-associated applications is the defect coverage and arrangement. In this work, we investigate, by molecular dynamics simulations, the mechanical properties and fracture dynamics of graphene sheets with randomly distributed vacancies or Stone–Wales defects under tensile deformations over a wide defect coverage range. With defects presented, an sp–sp 2 bonding network and an sp–sp 2 –sp 3 bonding network are observed in vacancy-defected and Stone–Wales-defected graphene, respectively. The ultimate strength degrades gradually with increasing defect coverage and saturates in the high-ratio regime, whereas the fracture strain presents an unusual descending–saturating–improving trend. In the dense vacancy defect situation, the...

Lanqing Xu, Ning Wei and Yongping Zheng

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