Atomistic simulation of the growth of defect-free carbon nanotubes.

A Continuum Model For Stone-wales Defected Carbon Nanotubes

In this paper, a continuum model is proposed so that a Stone-Wales (SW) defected carbon nanotube (CNT) is replaced by an initial circumferential crack in a continuum cylindrical shell. For this purpose, the critical energy release rate and then the fracture toughness of a defected CNT are calculated using the results of an existing atomistic-based continuum finite element simulation. Finally, t...

Atomistic simulation of the growth of defect-free carbon nanotubes† †Electronic supplementary information (ESI) available: Fig. S1–S10, Tables S1–S9, and the development of carbon–nickel interaction potential, with details of DFT calculations. See DOI: 10.1039/c5sc00938c Click here for additional data file.

Study of Stone-wales Defect on Elastic Properties of Single-layer Graphene Sheets by an Atomistic based Finite Element Model

In this paper, an atomistic based finite element model is developed to investigate the influence of topological defects on mechanical properties of graphene. The general in-plane stiffness matrix of the hexagonal network structure of graphene is found. Effective elastic modulus of a carbon ring is determined from the equivalence of molecular potential energy related to stretch and angular defor...

Investigation of Vacancy Defects on the Young’s Modulus of Carbon Nanotube Reinforced Composites in Axial Direction via a Multiscale Modeling Approach

In this article, the influence of various vacancy defects on the Young’s modulus of carbon nanotube (CNT) - reinforcement polymer composite in the axial direction is investigated via a structural model in ANSYS software. Their high strength can be affected by the presence of defects in the nanotubes used as reinforcements in practical nanocomposites. Molecular structural mechanics (MSM)/finite ...

Topological description of the Stone-Wales defect formation energy in carbon nanotubes and graphene

We develop a topological continuum framework to compute the formation energies of Stone-Wales defects in graphene and carbon nanotubes. Our approach makes no a priori assumptions about the analytical form of the dislocation strain fields while explicitly accounting for boundary conditions and defect-defect interactions. The continuum formalism reproduces trends observed in the atomistic simulat...