Abstract:
CNTs are cylindrical nanostructures having a range of potential applications in
nanotechnology. Therefore, an accurate study of mechanical behavior of CNTs is vital. Elastic
modulus is an important parameter which is used to predict the mechanical performance of CNT.
Molecular Dynamics (MD) is a widely used numerical method which provides a proper balance
between accuracy and efficiency in studying nano systems and estimating mechanical properties of
CNTs. This study has focused on studying the effect of potential function and Length/Diameter ratio
of CNT during the prediction of elastic modulus using MD simulations. Study was done by MD
simulations of CNTs subject to tensile test using LAMMPS (large-scale atomic molecular massively
parallel simulator) molecular simulator. Most commonly used potential functions; REBO (Reactive
Empirical Bond Order) and AIREBO (Adaptive Intermolecular Reactive Empirical Bond Order) were
used on studying their influence on CNTs of Zigzag and Armchair chiralities. Results revealed that
effect of aspect ratio can be eliminated by using the value CNT of Length/Diameter more than 12.
Also, irrespective of the chirality, the surface elastic modulus calculated using the AIREBO potential
function was higher than that of REBO potential. Both predict higher elastic modulus value for Zigzag
CNTs than Armchair CNTs with negligible variation of values with the increase of CNT diameter.
Citation:
Perera, L.N.P.T., & Dilrushi, K.G.S. (2014). Study on elastic modulous of carbon nanotubes using molecular dynamic simulations. In M.T.P. Hettiarachchi (Ed.), Proceedings of the Civil Engineering Research Symposium 2014 (pp. 75-80). Department of Civil Engineering, University of Moratuwa.
