Fracture in brittle materials: The atomic-scale viewpoint

Abstract

We present the basic formalism, as well as the underlying physical picture of atomistic simulations, as applied to the investigation of materials mechanical behavior. In particular, we discuss brittle fracture in cubic silicon carbide, proving that atomistic simulations are not only consistent with elementary continuum fracture mechanics, but also do provide a better physical insight on atomic-scale features, e.g. lattice trapping. Finally, we show how atomistic simulations could be used as a provider of constitutive relations to be possibly used in continuum modeling.