Atomistic-based finite element simulation of carbon nanotubes.

by Yang Yang

Since first found in the form of multi-walled carbon nanotubes (MWNTs) by Iijima (1991), carbon nanotube (CNT) for its outstanding and unique properties have gained overwhelming attentions from across the spectrum of the science and engineering fields. CNTs are structurally perfect, small size, low density, high stiffness, high strength (Qian et al., 2002), and their electronic properties depend on the particular distortion as well as the initial tube diameter and chirality, ranging from narrow-gap or moderate-gap semiconducting to metallic (Pantano et al., 2004b), which can be utilized in nanoscale sensors and devices. These appealing characteristics provide strong drives for the possible applications of CNTs as a novel material. However a sufficient understanding of the mechanics of CNTs and the effects of mechanical deformations on the electrical properties still remains obscure. In this study we focus on CNTs' mechanical responses to externally applied loads by implementing a new atomistic formulation-based finite element method. The skeleton of this new diagram lies in two facts, firstly it uses the subdivision scheme which can render a high-order smooth limit surface so that Kirchoff-Love thin shell formulae could be applied, secondly the Born rule for space-filling crystals is used to link between the atomistic and the continuum deformations.

165 pages, NOOKstudy eTextbook