|Institution:||Texas A&M University|
|Full text PDF:||http://hdl.handle.net/1969.1/151391|
Ion irradiation has been known to be an effective tool for structure modification with micro/nano-scale precision. Recently, demonstrations have been made for nano-machining, such as the cutting and welding of carbon nanotubes. Understanding the fundamental effects of ion irradiation on carbon nanotubes is critical for advancing this technique as well as for scientific curiosity. Molecular dynamics modeling was performed to study irradiation stability, structural changes, and corresponding thermal properties. In our study, Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) was used to perform atomic scale simulation. In order to understand size and geometry effects on carbon damage creation, the threshold energy of displacement was calculated as a function of recoiling angles for both single-walled and multi-walled nanotubes. A strong directional dependence was found to exist in different shells of multi-walled carbon nanotubes. We found that carbon atoms on the innermost tube were more susceptible to be displaced toward the center of axis. The calculation matrix was further extended to nanotubes having different diameters for a full-scale understanding of the creation of defects. Besides studies on defects creation, thermal properties of carbon nanotubes were studied via a simplified model of the carbon nanotube network. Thermal conductivity, were found to be increased nearly one order of magnitude in carbon nanotube networks after irradiation and subsequent annealing. All the modeling results were compared with experimental observations either obtained from this project as a parallel study or from previous works, for the purpose of verification and validation. For experimental works, atomic scale characterization was performed by using transmission electron microscopy and the thermal conductivity measurement was characterized by using laser flash technique. Through a combination of modeling and experimentation, we proved that ion beam techniques can be used to enhance thermal conductivity in carbon nanotube bundles by inter-tube defects mediated phonon transport.