Molecular simulations on the chirality preference of single-walled carbon nanotubes upon ductile behavior under tensile stress at high temperature

Molecular dynamics simulations were carried out on the ductile behavior of single-walled carbon nanotubes (SWNTs) under tensile stress by moving both ends at constant velocity at high temperature. The ( 10 , 10 ) armchair-SWNT resulted in plastic elongation through the sequential Stone–Wales (S–W) transformation, and the chirality changed keeping the two indices equal by alternately taking two dislocation directions with Burgers vectors b → = ( 1 , 0 ) and ( 0 , 1 ) instead of choosing only one of them toward zigzag-chirality with one index equal to zero. The comparison in the activation and formation energies for the two directions revealed that the torsional strain induced by the preceding S–W sequence was the main cause of this alternating choice.