Nanoplasticity of Single-Wall Carbon Nanotubes under Uniaxial Compression

Nanoplasticity of thin single-wall carbon nanotubes under uniaxial compression is investigated using generalized tight-binding molecular dynamics, and ab initio electronic structure methods. A novel mechanism of nanoplasticity of carbon nanotubes under uniaxial compression is observed in which bonding geometry collapses from a graphitic ( ${\mathrm{sp}}^2$) to a localized diamondlike ( ${\mathrm{sp}}^3$) reconstruction. The computed critical stress ( $\approx 153\mathrm{GPa}$) and the shape of the resulting plastic deformation is in good agreement with recent experimental observations.