Simulation of the elastic response and the buckling modes of single-walled carbon nanotubes

The mechanical behavior of carbon nanotube (CNT) is one of the basic problems on the nanotube composite and nano machinery. Molecular dynamics is an effective way of investigating the behavior of nano structures. The compression deformation of single-walled carbon nanotubes (SWCNTs) is simulated, using the Tersoff–Brenner potential to describe the interactions of atoms in CNT. From the MD simulation for some SWCNTs whose diameters range from 0.5 nm to 1.7 nm and length ranges from 7 nm to 19 nm, respectively, we get the Young’s modulus from 1.25 TPa to 1.48 TPa. The Young’s modulus of CNT decreases as the radius of CNT increases. The Young’s modulus of zigzag CNT is higher than that of armchair CNT. The results also show that there are two different buckling modes for SWCNTs. The difference between the buckling behavior in macroscopic scale and that in nano scale is studied.