A framework for stress computation in single-walled carbon nanotubes under uniaxial tension

A procedure is proposed for computing the stresses in an armchair single-walled carbon nanotube (SWCNT) under uniaxial tension. Computation is based on molecular dynamics simulations and the virial stress theorem. The proposed approach is compared with other methods used in the literature for calculating the stresses in CNTs. The loading is applied under two different boundary conditions and different strain rates and the results are compared. It is shown that the method commonly used in the literature for calculating the stresses in CNTs under estimates the ultimate strength by around 35%. It is shown that the value of the displacement increment used to apply the tensile strain is crucial. A convergence study is done to eliminate the computational error due to large displacement increments.