Effect of Defects on Mechanical Properties of Graphene under Shear Loading Using Molecular Dynamic Simulation

Kimiagar, Salimeh; Rajabpour, Ali; Tavazoee, Fatemeh

doi:10.22036/pcr.2015.10716

Effect of Defects on Mechanical Properties of Graphene under Shear Loading Using Molecular Dynamic Simulation

Document Type : Regular Article

Authors

Salimeh Kimiagar ¹

Ali Rajabpour ²

Fatemeh Tavazoee ³

¹ Islamic Azad University- central Tehran Branch - Tehran - Iran

² Mech. Eng., Imam Khomeini International University, Qazvin

³ Islamic Azad University, Central Tehran Branch, Physics department, Tehran.

https://doi.org/10.22036/pcr.2015.10716

Abstract

Graphene sheet including single vacancy, double vacancy and Stone-Wales with armchair and zigzag structure was simulated using molecular dynamics simulation. The effect of defects on shear’s modulus, shear strength and fracture strain was investigated. Results showed that these shear properties reduce when the degrees of all kinds of defects increase. The dangling bond in SV and DV defected graphene leads to decrease its mechanical properties especially shear strength and fracture strain where the role of weak interatomic bonds are important. The vacancies in DV defected graphene are also next to each other and slide over each other under shear deformation results to less shear strength than that of SV defected graphene. Results can be useful in tuning the mechanical properties of graphene-based materials that is a key-role parameter in designing and fabrication of nanomechanical systems. However, the maximum and minimum reduction occurs for single vacancy and Stone-Wales defects, respectively. It was also found that distinction between shear properties of zigzag and armchair structures is preserved in defected graphene.

Graphical Abstract