Coarse-graining atomistic dynamics of brittle fracture by finite element method

In this work we present the finite element (FE) implementation of an atomistic formulation of balance equations and its application to coarse-grained (CG) simulation of dynamic fracture. First, we simulate a notched specimen that contains about 1.8 million atoms by the CG-FE method, and we compare the CG-FE results with that by all-atom molecular dynamics (MD) simulations. We find that CG-FE simulations with about 5% degrees of freedom of the MD simulation can capture the essential dynamic features, not in exact correspondence, but qualitatively and quantitatively similar to that obtained by MD simulations. We then proceed to simulate a series of micron-sized specimens by the CF-FE method. We find that it is the interaction of the forward propagating crack with the stress waves being reflected back by the boundaries of the specimen that triggers the dynamic instability and hence the branching of cracks in micron-sized specimens. The potential application of the method and future work for improvements are discussed.