Atomistic Simulations of Carbon Nanotubes: Stiffness, Strength, and Toughness of Locally Buckled CNTs

In this chapter, the atomistic simulation of carbon nanotubes (CNTs) is presented and their behavior (stiffness, strength, and toughness) under local deformation is investigated by taking into account the contributions of the authors to the current state of the art. First, the atomistic modeling of CNTs is described and the three most adopted methods are briefly addressed. One of these, molecular dynamics (MD), is then explained in more detail (the selection of potentials and time integration scheme). After that, three main topics are addressed: (1) the suitability of continuum shell models to simulate the nanotube behavior (in comparison with MD), (2) the influence of combined shortening–twisting on the local buckling behavior of nanotubes, and (3) the chirality and anisotropic effects in nanotubes. Several illustrative examples are shown and attention is focused on the MD results, namely, the nanotube stiffness, strength, and toughness. Then, some final remarks and future developments are drawn.