Molecular dynamics simulation of carbon nanotube growth under a tensile strain

We performed molecular dynamics simulations of carbon nanotube (CNT) to elucidate the growth process in the floating catalyst chemical vapor deposition method (FCCVD). FCCVD has two features: a nanometer-sized cementite (Fe 3 C) particle whose melting point is depressed because of the larger surface...

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Bibliographic Details
Published in:Scientific reports 2024-03, Vol.14 (1), p.5625-5625, Article 5625
Main Authors: Yamanaka, Ayaka, Jono, Ryota, Tejima, Syogo, Fujita, Jun-ichi
Format: Article
Language:English
Subjects:
639/766/94
639/925/357/73
Carbon
Catalysts
Chemical vapor deposition
Chirality
Humanities and Social Sciences
Melting point
Methods
Molecular dynamics
multidisciplinary
Nanoparticles
Science
Science (multidisciplinary)
Simulation
Velocity
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Summary:We performed molecular dynamics simulations of carbon nanotube (CNT) to elucidate the growth process in the floating catalyst chemical vapor deposition method (FCCVD). FCCVD has two features: a nanometer-sized cementite (Fe 3 C) particle whose melting point is depressed because of the larger surface-to-volume ratio and tensile strain between the growing CNT and the catalyst. The simulations, including these effects, demonstrated that the number of 6-membered rings of the (6,4) chiral CNT constantly increased at a speed of 1 mm / s at 1273 K , whereas those of the armchair and zigzag CNTs were stopped in the simulations and only reached half of the numbers for chiral CNT. Both the temperature and CNT chirality significantly affected CNT growth under tensile strain.
ISSN:2045-2322
2045-2322
DOI:10.1038/s41598-024-56244-6