Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field.

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Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures (2009, background): “…catalysts, and semiconductor oxides interactions (e.g., van Duin and Sinninghe Damsté, 2003; Strachan et al., 2003; Chenoweth et al., 2005, 2008; Chen et al., 2005; van Duin et al., 2005; Han et al., 2005; Buehler et al., 2006; Goddard et al., 2006a,b; Ludwig et al., 2006; Leininger et al., 2008).”
Mesoscale modeling of mechanics of carbon nanotubes: Self-assembly, self-folding, and fracture (2006, background): “These force fields provide a more accurate description of the bond breaking and formation processes in predominantly covalently bonded materials [58-60].”
Machine Learning a General-Purpose Interatomic Potential for Silicon (2018, methodology): “The ReaxFF form was originally developed in the context of computational chemistry to describe reactions of molecules, and the silicon potential we use [130] was previously used to simulate a brittle fracture [115].”
Atomistic aspects of fracture (2015, methodology): “…be captured very well by classical interatomic potentials (Singh et al. 2014), with local crack-tip chemistry, which must be modelled with more accurate techniques, typically with quantum mechanical precision (Abraham et al. 1998b; Bernstein and Hess 2003; Buehler et al. 2006; Kermode et al. 2008).”