Modeling of fracture of carbon nanotubes with vacancy defect

The fracture of achiral carbon nanotubes (CNTs) with one atomic vacancy is studied. Nonuniform variation of the fracture strain is observed from molecular mechanics simulations, and an elastic shell model is developed to describe the research findings. Hardening and softening domains near the edges of the tubes are specifically positioned. The effectiveness of the continuum mechanics model is further verified by molecular mechanics simulations via the MATERIALS STUDIO software package. In addition, the dependence of hardening or softening domains on the length and diameter of the CNTs is investigated. The rupture progress of defected carbon nanotubes with the vacancy at different locations is observed from molecular mechanics simulations, and adequate physical interpretations of the block-tearing fracture mode are provided.