Molecular dynamics simulations and theoretical model for engineering tensile properties of single‐and multi‐walled carbon nanotubes

To apply carbon nanotubes (CNTs) as reinforcing agents in next‐generation composites, it is essential to improve their nominal strength. However, since it is difficult to completely remove the defects, the synthesis guideline for improving nominal strength is still unclear, i.e., the effective strength and the number of nanotube layers required to improve the nominal strength has been undermined. In this study, molecular dynamics simulations were used to elucidate the effects of vacancies on the mechanical properties of CNTs. Additionally, the relationships between the number of layers and effective and nominal strengths of CNTs were discussed theoretically. The presence of extensive vacancies provides a possible explanation for the low nominal strengths obtained in previous experimental measurements of CNTs. This study indicates that the nominal strength can be increased from the experimentally obtained values of 10 GPa to approximately 20 GPa by using six to nine nanotube layers, even if the increase in effective strength of each layer is small. This has advantages over double‐walled CNTs, because the effective strength of such CNTs must be approximately 60 GPa to achieve a nominal strength of 20 GPa.