An Atomic Modeling Method for the Buckling of Carbon Nanotubes

An atomic scale modeling method is provided to study the buckling behavior of the single-walled carbon nanotubes. The Brenner potential is employed to describe the C-C atomic interaction,and the stable state is determined using the Norton's method with the first- and second-order derivatives of the total energy with respect to the atomic coordinates. The reponse of single-walled carbon nanotubes under the axial compressive, twisting and buckling loads is modeled using the developed Fortran codes, and the buckling patterns are obtained. The proposed method can be used to study the mechanical property of cabon nanotubes and explore its application in the cement composite in future.