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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Journal ArticleDOI
Scaling laws for diamond chemical‐vapor deposition. I. Diamond surface chemistry
TL;DR: In this article, a simplified model of the gas-surface chemistry occurring during chemical-vapor deposition of diamond thin films is presented, which results in simple scaling relations for growth rate and defect density in terms of the local chemical environment at the substrate.
Journal ArticleDOI
Force and heat current formulas for many-body potentials in molecular dynamics simulations with applications to thermal conductivity calculations
Zheyong Fan,Zheyong Fan,Luiz Felipe C. Pereira,Hui-Qiong Wang,Jin-Cheng Zheng,Davide Donadio,Ari Harju +6 more
TL;DR: In this paper, the authors derived expressions of interatomic force and heat current for many-body potentials such as the Tersoff, the Brenner, and the Stillinger-Weber potential used extensively in molecular dynamics simulations of covalently bonded materials.
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Computational modelling of thermo-mechanical and transport properties of carbon nanotubes
TL;DR: A review of the properties of carbon nanotubes obtained via computational modelling studies is presented in this paper, where a comprehensive range of modelling studies concerned with the adsorption and storage of gases, and flow of fluids, of various types are surveyed, followed by an extensive survey of the numerical modelling investigations that have addressed the mechanical and thermal properties of these structures.
Journal ArticleDOI
Improved long-range reactive bond-order potential for carbon. I. Construction
TL;DR: Ghiringhelli et al. as mentioned in this paper presented LCBOPII, an improvement of the long-range carbon bond-order potential (LCBOP) by Los and Fasolino, which contains a coordination dependent medium range term for bond distances between 1.7 and 4.3m.
Journal ArticleDOI
Collisions of ions with surfaces at chemically relevant energies: Instrumentation and phenomena
TL;DR: An overview of gaseous ion/surface collisions is presented, with special emphasis on the behavior of polyatomic projectile ions at hyperthermal collision energies (1-100 eV) and the instrumentation needed for such studies as discussed by the authors.