A combined molecular dynamics‐phase‐field modelling approach to fracture

Abstract

In order to better understand and ease the determination of material and model parameters required for the macroscopic modelling of brittle fracture, a bottom‐up comparative study between molecular dynamics (MD) simulations and the continuum phase‐field modelling (PFM) is carried out. In particular, based on the MD simulations of fracture of a highly brittle material, a number of PFM parameters such as the width of the transition zone between the damaged and the undamaged material, the crack resistance and the elasticity modulus are estimated. This study opens the door for an efficient way for multi‐scale modelling of fracture. To illustrate this approach, a comparative two‐dimensional numerical initial‐boundary‐value problem (IBVP) for the highly brittle aragonite (CaCO 3 ) is presented. (© 2016 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)