Computational Investigation of Large-Diameter Carbon Nanotubes in Bundles for High-Strength Materials
Document Type
Article
Publication Date
6-26-2020
Department
Department of Mechanical Engineering-Engineering Mechanics
Abstract
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.
Publication Title
ACS Applied Nano Materials
Recommended Citation
Onuoha, C.,
Drozdov, G.,
Liang, Z.,
Odegard, G. M.,
Siochi, E.,
&
Dumitricǎ, T.
(2020).
Computational Investigation of Large-Diameter Carbon Nanotubes in Bundles for High-Strength Materials.
ACS Applied Nano Materials,
3(6), 5014-5018.
http://doi.org/10.1021/acsanm.0c01462
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/2105
Publisher's Statement
© 2020 American Chemical Society. Publisher’s version of record: https://doi.org/10.1021/acsanm.0c01462