Journal ArticleDOI
Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films
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
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Atomistic modelling of CVD synthesis of carbon nanotubes and graphene
TL;DR: It is demonstrated that graphene on crystalline Ni(111) is thermodynamically stable with respect to the corresponding amorphous metal and carbon structures, and it is concluded that achieving the conditions under which this complementary crystallisation process can occur may be a promising method to gain better control over the growth processes of both graphene from flat metal surfaces and CNTs from catalyst nanoparticles.
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Ion ranges and irradiation-induced defects in multiwalled carbon nanotubes
TL;DR: In this paper, the authors used molecular dynamics with analytical potentials to simulate irradiation of MWNTs with various noble-gas ions and calculate the ion ranges as a function of ion energy.
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A Finite-Temperature Continuum Theory Based on Interatomic Potentials
TL;DR: In this paper, a finite-temperature continuum theory based on interatomic potentials was developed, where the effect of finite temperature is accounted for via the local harmonic approximation, which relates the entropy to the vibration frequencies of the system, and the latter are determined from the interatomic capacity.
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Torsional buckling of carbon nanotubes based on nonlocal elasticity shell models
TL;DR: In this article, a modified nonlocal continuum shell model is proposed to predict non-dimensional buckling torques that depend on the values of certain geometric parameters of the CNT, allowing for the inclusion of size effects.
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Development and application of a ReaxFF reactive force field for hydrogen combustion.
TL;DR: It is observed that the hydroperoxyl (HO(2)) radical plays a key role in the reaction kinetics at the authors' input conditions, and atomistic simulations through ReaxFF could be a useful tool in enhancing existing continuum-scale kinetic models for prediction of hydrogen combustion kinetic conditions, which otherwise is difficult to attain through experiments.