Characteristic Investigation Of Nanotubes/Nanocones Using Molecular Dynamics Method

In the field of nanotechnology, nanostructures have attracted a lot of attention,and it is widely applied in all fields. Molecular Dynamics is more widely appliedtheory and method in the nanoscience. What is more, the system is improvedconstantly.It has special advantage on simulation of nanostructure.For deep research in the nanocones and nanotubes, we will do some work usingMolecular Dynamics and Lammps. As followed:(1) Mechanical properties and deformation patterns of Carbon nanotubes withdifferent apex angles, different height and different defect patterns are studied.The axial external force and strain energy per atom is concluded by Lammps,the relation between and apex angle, height,defect and Young’s modulus isdiscussed. The influence of factors on the mechanical characters anddeformation patterns is determined.(2) Considering the structural features of BNNCs,38.9and83.6BNNCs arestudied. BNNCs with different height and the same apex angle, different apexangles and same height are discussed under tension. Also Young’s modulus ofBNNTs with different height and same apex angle are studied undercompression. The relation between Young’s modulus and height is concluded,further the influence of apex angle and height on the property of BNNCs isdetermined.(3) SiCNCs with only83.6are studied. Models with different height and sameapex angle are simulated to export the axial external force and strain energy peratom. Besides deformation is observed. The influence of height on SiCNCs isconcluded.(4) Nanotubes with defect are also discussed. BNNTs with vacancy defects andSiCNTs with S-W defect are researched. The axial force is exported withsimilar method and the effect of defect is analysed.All the research is important for the study of mechanical property andapplication of nanocones and nanotubes.