3D modelling of brittle fracture using a joint all‐atom and phase‐field approach

Abstract

AbstractThe following research contribution addresses the topic of fracture in highly brittle materials considering a combined computational approach, which includes physically‐motivated molecular dynamics (MD) simulations and multi‐dimensional phase‐field modelling (PFM). This novel approach provides an efficient and accurate insight into multi‐scale fracture modelling. In particular, MD simulations are performed to predict crack propagation on the nano‐scale, which helps to determine material and other model parameters required for the PFM continuum approach. In this connection, this contribution introduces and discusses a 3D PFM of mode‐I fracture using the parameters that are based on the comparison between 2D PFM solutions and MD simulations, introduced in previous works of the authors [1].