Thermally activated model for tensile yielding of pristine single-walled carbon nanotubes with nonlinear elastic deformation

摘要

A thermally activated model for evaluating the tensile yield strain of pristine single-walled carbon nanotubes (SWCNTs) is established. Using a parabolic function to accurately describe the dependence of stress on strain, we derive a yield function relating the yield strain to temperature, strain rate and tube length. The activation energy and activation area are then determined from the MD results of the tensile yield strain as a function of temperature. We find that the activation energies for armchair SWCNTs range from 7.18 to 11.94 eV, depending on the radius of SWCNTs. Analyses of activation area and MD results reveal that the nucleation of a critical defect, which leads to the failure of SWCNTs, grows from a single bond size at 300 K to almost twice the size at 2100 K. On the basis of activation parameters, our model can be used to predict the yield strain of SWCNTs under experimental conditions.