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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Bending and shear moduli of single-walled carbon nanotubes
TL;DR: In this article, Li and Chou modified the finite element method (FEM) with the Poisson's ratio effect included in the determination of Young's modulus and shear modulus of SWCNT.
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Atomistic Insights into the Running-in, Lubrication, and Failure of Hydrogenated Diamond-Like Carbon Coatings
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Effects of temperature and strain rate on the mechanical properties of hexagonal boron nitride nanosheets
TL;DR: In this article, the effect of temperature and strain rate on tensile properties of hexagonal boron nitride (h-BN) nanosheets has been investigated.
Journal ArticleDOI
Femtosecond X-ray-induced explosion of C 60 at extreme intensity
Brendan Murphy,Timur Osipov,Zoltan Jurek,Li Fang,Sang-Kil Son,M. Mucke,J. H. D. Eland,Vitali Zhaunerchyk,Raimund Feifel,L. Avaldi,Paola Bolognesi,Christoph Bostedt,John D. Bozek,Jakob Grilj,Markus Guehr,Leszek J. Frasinski,James M. Glownia,D.T. Ha,K. Hoffmann,Edwin Kukk,Brian K. McFarland,Catalin Miron,Emily Sistrunk,Richard J. Squibb,Kiyoshi Ueda,Robin Santra,Nora Berrah +26 more
TL;DR: An experimental and theoretical study of C60 molecules interacting with intense X-ray pulses from a free-electron laser reveals the influence of processes not previously reported, illustrating the successful use of classical mechanics to describe all moving particles in C60, an approach that scales well to larger systems, for example, biomolecules.
Journal ArticleDOI
Molecular dynamics for low temperature plasma?surface interaction studies
David B. Graves,Pascal Brault +1 more
TL;DR: In this article, a review of the current status of molecular dynamics simulations for various applications of low temperature plasmas to material processing technologies is presented, and commonly used inter-atomic potentials are described.