Computational Investigation of Large-Diameter CarbonNanotubes in Bundles for High-Strength Materials
2020
Carbon
nanotube aerogels are interesting platforms for the manufacture
of lightweight composites. To guide the development, we screen with
tight-binding atomistic calculations two primary crystalline organizations
of nanotubes with 1.4–4.5 nm radii and 1–3 number of
walls. Calculations reveal a crossover from polygonized nanotubes
with hexagonal close-packing organizations to collapsed shapes organized
in stacks. The energies of the two modes are captured into a concise
form, which predicts the crossover radii and domains of their dominance.
The graphite-like phase formed with collapsed nanotubes allows for
∼1 TPa Young’s moduli. Bundles of collapsed nanotubes
emerge as natural candidates for the developmnent of ultrastrong composites.
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