Deformation and Dynamical Failure of Brittle Materials

In this chapter we review applications of molecular dynamics simulation to study the fracture behavior of brittle materials. Starting with a review of theoretical concepts of dynamic brittle fracture at the continuum scale, we move on to discuss a simple one-dimensional model of the dynamics of brittle fracture. We proceed with a discussion of two-dimensional and three-dimensional models, followed by a case study of multiparadigm modeling of fracture of silicon. This chapter illustrates the use of model potentials in a systematic application to computational experiments to elucidate how the interatomic potential properties and the chemistry is linked with macroscopic observables in dynamic fracture (crack initiation conditions, crack speed, crack surface structure). This chapter deals with pure brittle fracture (for both elastic and hyperelastic conditions). The effects of dislocations and plasticity will be covered in subsequent chapters.