Carbon nanotubes subject to large deformations reversibly switch into different morphological patterns. Each shape change corresponds to an abrupt release of energy and a singularity in the stressstrain curve. These transformations, simulated using a realistic many-body potential, are explained by a continuum shell model. With properly chosen parameters, the model provides a remarkably accurate "roadmap" of nanotube behavior beyond Hooke's law.
We report high resolution electron microscope ͑HREM͒ observations and atomistic simulations of the bending of single and multi-walled carbon nanotubes under mechanical duress. Single and multiple kinks are observed at high bending angles. Their occurrence is quantitatively explained by
Molecular-dynamics and total-energy calculations using a realistic three-body potential for carbon reveal the basic atomic processes by which single-shelled nanotubes can grow out of metal-carbide particles by the root growth mechanism. We find that nanometer-sized protrusions on the metal-particle surface lead to the nucleation of very narrow tubes. Wide bumps lead to a strained graphene sheet and no nanotube growth. The results also explain the absence of multishelled tubes in metal-catalyzed growth. ͓S0163-1829͑97͒51210-0͔
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