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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Meshfree and particle methods and their applications
Shaofan Li,Wing Kam Liu +1 more
TL;DR: A survey of mesh-free and particle methods and their applications in applied mechanics can be found in this article, where the emphasis is placed on simulations of finite deformations, fracture, strain localization of solids; incompressible as well as compressible flows; and applications of multiscale methods and nano-scale mechanics.
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A review on mechanics and mechanical properties of 2D materials—Graphene and beyond
Deji Akinwande,Christopher J. Brennan,J. Scott Bunch,Philip Egberts,Jonathan R. Felts,Huajian Gao,Rui Huang,Joon-Seok Kim,Teng Li,Yao Li,Kenneth M. Liechti,Nanshu Lu,Harold S. Park,Evan J. Reed,Peng Wang,Boris I. Yakobson,Teng Zhang,Yong-Wei Zhang,Yao Zhou,Yong Zhu +19 more
TL;DR: A review of recent theoretical and experimental works related to mechanics and mechanical properties of 2D materials can be found in this article, where the authors show that there is a continual growth of interest in the mechanics of other two-dimensional materials beyond graphene.
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Journal ArticleDOI
Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques
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