Mechanical Behaviors of Carbon Nanotubes

Chapter 4

Atomistic-Continuum Theory

Abstract

In view of the high cost of atomistic simulation when simulating physical behaviors and mechanical properties for large-scale carbon nanotubes (CNTs), this chapter aims to present an atomistic-continuum theory based on the higher-order gradient theory, linking the deformation of the lattice vectors of crystal to that of a continuum deformation field. The involved second-order gradient can exactly capture the bending effect so that this developed atomistic-continuum model is much more reasonable and found to be successful in the study of structural and elastic properties of CNTs. By combining mesh-free methods, a mesh-free computational framework based on the atomistic-continuum theory is developed to ...