Abstract
We have performed compressive simulation of triple-walled carbon nanotubes before and after the heat treatment by the molecular dynamics analysis using the adaptive intermolecular reactive empirical bond-order potential, and discussed a relationship between deformation and lattice defects in carbon nanotubes. This potential function can describe transitions between covalent bonding interactions and non-bonding ones. Many lattice defects and interlayer coupling are made by the heat treatment. The structure of inner and middle layer drastically changes in a model whose interlayer distances are smallest. Young's modulus under compression decreases by the heat treatment. Buckling stresses also decrease due to the presence of inhomogeneous structure of inner and middle layer.
