Molecular dynamics study on the thermal buckling of carbon nanotubes in the presence of pre-load

This paper presents a molecular dynamics (MD) study on the thermally induced buckling of pre-compressed carbon nanotubes (CNTs) using AIREBO interatomic potential. CNTs are compressed at a certain ratio of their critical buckling strain and then undergo a uniform temperature rise. In order to evaluate the chirality effects, armchair and zigzag CNTs are investigated. The results demonstrate that critical buckling temperature depends strongly on the geometrical parameters such as chirality, diameter and aspect ratio. The armchair CNTs, due to their bond configuration, show higher resistance to thermal buckling than zigzag ones. Moreover, the buckling mechanism is strongly affected by the length of CNTs. At small aspect ratios, radial limit load shell buckling occurs while by increase in aspect ratio above the critical one different behaviors emerge. Due to the strong thermal oscillation of carbon atoms, increase in temperature changes perfect nanotubes to defective ones. PAPER 2017 RECEIVED 25 November 2016 REVISED 31 December 2016 ACCEPTED FOR PUBLICATION 6 January 2017 PUBLISHED 24 January 2017 doi:10.1088/2053-1591/aa576a Mater. Res. Express 4 (2017) 015011