Journal ArticleDOI
Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films
Reads0
Chats0
TLDR
An empirical many-body potential-energy expression is developed for hydrocarbons that can model intramolecular chemical bonding in a variety of small hydrocarbon molecules as well as graphite and diamond lattices based on Tersoff's covalent-bonding formalism with additional terms that correct for an inherent overbinding of radicals.Abstract:
An empirical many-body potential-energy expression is developed for hydrocarbons that can model intramolecular chemical bonding in a variety of small hydrocarbon molecules as well as graphite and diamond lattices. The potential function is based on Tersoff's covalent-bonding formalism with additional terms that correct for an inherent overbinding of radicals and that include nonlocal effects. Atomization energies for a wide range of hydrocarbon molecules predicted by the potential compare well to experimental values. The potential correctly predicts that the \ensuremath{\pi}-bonded chain reconstruction is the most stable reconstruction on the diamond {111} surface, and that hydrogen adsorption on a bulk-terminated surface is more stable than the reconstruction. Predicted energetics for the dimer reconstructed diamond {100} surface as well as hydrogen abstraction and chemisorption of small molecules on the diamond {111} surface are also given. The potential function is short ranged and quickly evaluated so it should be very useful for large-scale molecular-dynamics simulations of reacting hydrocarbon molecules.read more
Citations
More filters
Journal ArticleDOI
Stretching process of single- and multi-walled carbon nanotubes for nanocomposite applications
Journal ArticleDOI
Influence of temperature and free edges on the mechanical properties of graphene
TL;DR: In this paper, the effects of temperature and free edges on the ultimate tensile strength and Young's modulus of a single-layer graphene sheet were investigated. But the experimental results were limited due to the high kinetic energy of atoms.
Journal ArticleDOI
Continuum mechanics modeling and simulation of carbon nanotubes
Marino Arroyo,Ted Belytschko +1 more
TL;DR: In this article, the authors discuss the application of a theory which corrects this deficiency to the mechanics of carbon nanotubes (CNTs), and review recent developments of this theory, which include the study of the convergence characteristics of the proposed continuum models to the parent atomistic models, as well as large scale simulations based on this theory.
Journal ArticleDOI
Ballistic resistance capacity of carbon nanotubes
TL;DR: In this paper, the authors examined the ballistic impact and bouncing-back processes on carbon nanotubes and found that the ballistic resistance of CNTs will remain the same on subsequent bullet strikes if the impact is after a small time interval.
Journal ArticleDOI
A comparison of different methods of Young’s modulus determination for single-wall carbon nanotubes (SWCNT) using molecular dynamics (MD) simulations
TL;DR: In this article, the authors compared Young's modulus of single-wall carbon nanotubes given by four common methods based on (i) the determination of stress for a fixed value of strain, (ii) strain energy, (iii) the longitudinal vibrations, and (iv) transverse vibrations.