Effect of interlayer potential on mechanical deformation of multiwalled carbon nanotubes.

A study on the modeling and simulation of interlayer interaction in the multiwalled carbon nanotube (MWCNT) system is presented. We use an interlayer Morse potential previously developed from a local density approximation (LDA) treatment of a bilayer of graphite. We have fit this Morse potential to experimental high-pressure compressibility data for graphite and to a more extensive LDA equation of state (EOS) for graphite, and excellent agreement is observed. We employ this potential to treat the interlayer mechanics of MWCNTs, where the MWCNT is so highly deformed that interlayer separation well below approximately 0.34 nm, such as down to approximately 0.26 nm, is occurring. This, to our knowledge, is the first treatment that attempts to account for deformations that have the layers approaching each other at very high local (interlayer) stress levels. Since evaluating the interlayer potential for a large MWCNT system is computationally intensive, a continuum simulation approach is proposed that saves on computational time and thus on cost. Comparisons with experimental results of buckled and highly kinked MWCNTs are presented.