Computational Investigation of Large-Diameter Carbon Nanotubes in Bundles for High-Strength Materials

Chinomso E Onuoha, Grigorii Drozdov, Zhiyong Liang, Gregory M. Odegard, Emilie J. Siochi, Traian Dumitricǎ

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)5014-5018
Number of pages5
JournalACS Applied Nano Materials
Issue number6
StatePublished - Jun 26 2020

Bibliographical note

Funding Information:
This work was supported by the Institute for Ultra-Strong Composies by Computational Design NASA NNX17AJ32G, NASA NNX16AE03G, and by the University of Minnesota MnDrive and Grant-in-Aid programs. Computational resources were provided by NASA Advanced Supercomputing Division at Ames Research Center, and by the Minnesota Supercomputing Institiute.

Publisher Copyright:
© 2020 American Chemical Society.


  • Young's moduli
  • atomistic calculations
  • carbon nanotubes
  • nanocomposites
  • strength


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