AVS 52nd International Symposium
    Nanometer-Scale Science and Technology Friday Sessions
       Session NS-FrM

Paper NS-FrM10
Molecular Dynamics Simulation of Irradiation Effects on the Mechanical Failure of Multi-Walled Carbon Nanotubes

Friday, November 4, 2005, 11:20 am, Room 210

Session: Nanotube Processing and Properties
Presenter: S.K. Pregler, University of Florida
Authors: S.K. Pregler, University of Florida
S.B. Sinnott, University of Florida
Correspondent: Click to Email
Polyatomic ion-beam deposition on advanced materials, such as semiconductors, carbon nanotubes, polymers, and nanocomposites, to induce surface chemical modification is an important process used to achieve thin film growth, surface etching, and nano-texturing of the surface. Previous atomistic simulations have shown that particle beam deposition can induce crosslinking between the shells of unfunctionalized multiwalled carbon nanotubes. In this work, we investigate the effect of atomic, polyatomic, and electronic irradiation of chiral and armchair multiwalled carbon nanotubes. In particular, Ar and CF3+ ions are considered. The innermost shells of the irradiated nanotubes were then pulled at a constant rate of 40 m/s until axial load failure. The approach used is classical molecular dynamics simulations using reactive empirical bond-order potentials and the primary knock-on atom approach to model the effects of electron irradiation. The objectives of this study are to determine the degree to which multi-walled nanotube failure is mitigated by the irradiation-induced cross-links, and how irradiation affects the stability and structural integrity of the nanotubes. In addition, the influence of the irradiating species and nanotube chiral structure on the results is examined. Lastly, the predicted outcomes are compared to new and published experimental studies. This work is supported by the National Science Foundation (CHE-0200838).