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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Molecular Dynamics of Ice-Nanotube Formation Inside Carbon Nanotubes
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Predictive multiscale theory for design of heterogeneous materials
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Application of the higher‐order Cauchy–Born rule in mesh‐free continuum and multiscale simulation of carbon nanotubes
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Multiscale modelling of irradiation in nanostructures
Kai Nordlund,Flyura Djurabekova +1 more
TL;DR: In this article, the authors discuss the multiscale modelling framework relevant for modelling nanoscale phenomena, review briefly the most widely used modelling tools relevant for them, and present some recent examples of their use.
Journal ArticleDOI
Atomistic modeling of thermodynamic equilibrium and polymorphism of iron
TL;DR: Two new modified embedded-atom method (MEAM) potentials for elemental iron are developed, intended to reproduce the experimental phase stability with respect to both temperature and pressure, and are able to represent all of the observed structural phase transitions in iron.