Characteristic Analysis Of Carbon Nanotube And Carbon Nanotube Probe With Molecular Dynamics Method

As the most widely used method of nanomechanics computer simulation anddeveloping rapidly in theory, molecular dynamics (MD) method could obtain atomictrajectories and the mechanical, thermal and dynamic characteristics of the wholesystem. Carbon nanotubes (CNTs) illustrate a good prospect of application because ofits outstanding physical and chemical properties. In order to better understanding itsother feathers, research into the micro in the field is necessary, which makes the MDmethod to be a powerful tool for investigating CNTs. In this paper, MD simulationwith many-body Tersoff potential function is performed to study the characters ofCNTs and CNT probes. The details of this paper are as follows:1 .In this paper, the development and present situation of the fields correlative with CNTs and MD is reviewed, the target and values of the paper is indicated, and the chief research content is stated;2. The basic principles of the MD method are briefly outlined, different potential functions and the modeling and calculation methods we used in the paper are introduced;3 .Simulations of different chiralities, diameters and layers are conducted. The bucking mechanism is analyzed in nanoscale and the influence of tensile rate temperature and relaxation time on the properties of carbon nanotubes in tension and compression simulation are given;4. Typical model defects are created in the CNT models, and the deformation of the models with defects is simulated and analyzed, the influence of different defects on the properties of CNTs is discussed; the influence of defects in the inner layer and the outer layer are analyzed respectively to double-walled carbon nanotubes (DWNTs);5 .Different CNT probe models are established, the deformation of the models under lateral force is investigated; the scanning model is established and the method of reducing longitudinal fluctuation to improve resolution is given.