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 (sp^2) to a localized diamondlike (sp^3) reconstruction. The computed critical stress (153GPa) and the shape of the resulting plastic deformation is in good agreement with recent experimental observations.