Fracture and defect evolution in carbon nanocoil - A molecular dynamics study

This paper investigates the mechanical properties of carbon nanocoils with use of the molecular dynamics method. Based on the positions of heptagon defects, the atomistic models of four carbon nanocoils, which are isomeric to each other, are established. The Brenner-II empirical potential is used to simulate the deformation and defect evolution processes of these carbon nanocoils under an uniaxial tensile load. It is found that the ductility of the carbon nanocoils is highly dependent on the position and direction of the defects. A specific kind of carbon nanocoil structure with higher ductility is also revealed through molecular dynamics simulations.