Journal ArticleDOI
Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films
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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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A new computationally efficient finite element formulation for nanoplates using second-order strain gradient Kirchhoff's plate theory
Bishweshwar Babu,B.P. Patel +1 more
TL;DR: In this article, a nonconforming finite element formulation for the modelling of nanoplates using second-order positive/negative strain gradient nonlocal theories is presented, which is computationally more efficient than the conforming element with better accuracy and convergence rate.
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Bending instability characteristics of double-walled carbon nanotubes
TL;DR: In this paper, the bending instability of double-walled carbon nanotubes (DWNTs) was studied using a hybrid approach in which the deformation-induced increase of the intratube interaction energy was modeled with the bending deformation energy using the elastic theory of beams.
Journal ArticleDOI
Collision Cascade and Sputtering Process in a Polymer
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