A molecular dynamics based study to estimate the point defects formation energies in graphene containing STW defects

Abstract

In the present article, molecular dynamics based simulations have been performed to estimate the vacancy formation and displacement threshold energies in a defective graphene nanosheet. Pristine graphene is a hypothetical concept, as its synthesis often results in a nanosheet containing various geometrical and atomic defects such as grain boundaries and dislocations. Stone Thrower Wales, a type of defect that are either present in grain boundaries or generated through experimental means such as ion beam and electron beam irradiation techniques. The simulations performed in this investigation shall help in the characterization and determining suitability of defective graphene with STW defects for radiation shielding purposes and future space research. Moreover, this study will be valuable in bringing new insights for guiding and modifying the design of graphene-based nanomaterials exposed to radiation environments.