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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Journal ArticleDOI
Mechanical properties of nanotubule fibers and composites determined from theoretical calculations and simulations
TL;DR: Theoretical Young's moduli have been estimated for carbon fibers composed of single-walled fullerene nanotubules aligned in the direction of the tubule axis as discussed by the authors.
Journal ArticleDOI
Structure and dynamics of amorphous polymers: computer simulations compared to experiment and theory
Wolfgang Paul,Grant D. Smith +1 more
TL;DR: In this article, the authors consider recent developments in the computer modelling of amorphous polymeric materials and propose a simulation technique that is able to describe all these length and time scales efficiently.
Journal ArticleDOI
Molecular Dynamics Simulations of Dimer Opening on a Diamond {001}(2x1) Surface
TL;DR: Simulations of the reaction of small hydrocarbon molecules adsorbed on a reconstructed diamond {001}(2x1) surface suggest that these hydrocarbons are highly reactive species and that initial stages of diamond growth proceed through a dimer-opening mechanism.
Journal ArticleDOI
ATOMISTIC ASPECTS OF CRACK PROPAGATION IN BRITTLE MATERIALS: Multimillion Atom Molecular Dynamics Simulations
Cindy L. Rountree,Rajiv K. Kalia,Elefterios Lidorikis,Aiichiro Nakano,Laurent Van Brutzel,Priya Vashishta +5 more
TL;DR: In this paper, a review of atomistic aspects of dynamic fracture in a variety of brittle crystalline, amorphous, nanophase, and nanocomposite materials are reviewed.
Journal ArticleDOI
Characterizing mechanical properties of graphite using molecular dynamics simulation
Jia-Lin Tsai,Jie Feng Tu +1 more
TL;DR: In this article, the mechanical properties of graphite in the forms of single graphene layer and graphite flakes (containing several graphene layers) were investigated using molecular dynamics (MD) simulation, respectively, by applying axial tensile stress and in-plane shear stress on the simulation box through the modified NPT ensemble.