Very-high-strength (60-GPa) carbon nanotube fiber design based on molecular dynamics simulations

J Chem Phys. 2011 May 28;134(20):204708. doi: 10.1063/1.3594197.


The mechanical properties of carbon nanotubes such as low density, high stiffness, and exceptional strength make them ideal candidates for reinforcement material in a wide range of high-performance composites. Molecular dynamics simulations are used to predict the tensile response of fibers composed of aligned carbon nanotubes with intermolecular bonds of interstitial carbon atoms. The effects of bond density and carbon nanotube length distribution on fiber strength and stiffness are investigated. The interstitial carbon bonds significantly increase load transfer between the carbon nanotubes over that obtained with van der Waals forces. The simulation results indicate that fibers with tensile strengths to 60 GPa could be produced by employing interstitial cross-link atoms. The elastic modulus of the fibers is also increased by the bonds.