Journal ArticleDOI
Modeling solid-state chemistry: Interatomic potentials for multicomponent systems
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In this article, a general form for an empirical interatomic potential for multicomponent systems is proposed, which interpolates between potentials for the respective elements to treat heteronuclear bonds.Abstract:
A general form is proposed for an empirical interatomic potential for multicomponent systems. This form interpolates between potentials for the respective elements to treat heteronuclear bonds. The approach is applied to C-Si and Si-Ge systems. In particular, the properties of SiC and its defects are well described.read more
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Journal ArticleDOI
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
Graeme Henkelman,Hannes Jónsson +1 more
TL;DR: An improved way of estimating the local tangent in the nudged elastic band method for finding minimum energy paths is presented, and examples given where a complementary method, the dimer method, is used to efficiently converge to the saddle point.
Journal ArticleDOI
A reactive potential for hydrocarbons with intermolecular interactions
TL;DR: In this paper, a potential function is presented that can be used to model both chemical reactions and intermolecular interactions in condensed-phase hydrocarbon systems such as liquids, graphite, and polymers.
Journal ArticleDOI
A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons
Donald W. Brenner,Olga Shenderova,Judith A. Harrison,Steven J. Stuart,Boris Ni,Susan B. Sinnott +5 more
TL;DR: Brenner as mentioned in this paper presented a second generation potential energy function for solid carbon and hydrocarbon molecules that is based on an empirical bond order formalism, allowing for covalent bond breaking and forming with associated changes in atomic hybridization within a classical potential, producing a powerful method for modelling complex chemistry in large many-atom systems.
Book
Thin Film Materials: Stress, Defect Formation and Surface Evolution
L. B. Freund,Subra Suresh +1 more
TL;DR: The role of stress in mass transport is discussed in this article, where the authors consider anisotropic and patterned films, buckling, bulging, peeling and fracture.
Journal ArticleDOI
Polymer-Derived Ceramics: 40 Years of Research and Innovation in Advanced Ceramics
TL;DR: In this paper, the authors highlight the following scientific issues related to advanced polymer-derived ceramics research: (1) General synthesis procedures to produce silicon-based preceramic polymers.