This study was based upon a comparative investigation of the effects of Stone-Wales and vacancy defects upon the elastic moduli of single-walled carbon nanotubes. A (4,4) armchair single-walled carbon nanotube was used and the number of defects was varied from 1 to 4. Molecular dynamics simulation was used to study the effects of these defects upon the mechanical properties of single-walled carbon nanotubes. Molecular dynamics simulation was also used to study the effect of variations of the radius of defective carbon nanotubes upon their elastic moduli. Results were also obtained for defective single-walled carbon nanotube/polypropylene composites. The results showed that a gradual degradation of elastic moduli was observed with increasing diameter and the number of defects of armchair carbon nanotubes. As the number of defects increased, the moduli of carbon nanotubes with Stone-Wales defects decreasedmore rapidly in comparison to the decrease in moduli for carbon nanotubes with vacancy defects. Percentage increase in different moduli with increase in carbon nanotube volume fraction was greater for carbon nanotubes with vacancy defects in comparison to carbon nanotubes with Stone-Wales defects.

Effect of Stone-Wales and Vacancy Defects on Elastic Moduli of Carbon Nanotubes and Their Composites using Molecular Dynamics Simulation. S.Sharma, R.Chandra, P.Kumar, N.Kumar: Computational Materials Science, 2014, 86, 1-8