Calculation of stress intensity factors using three-dimensional molecular dynamics simulation

Molecular dynamics simulation is emerging with recent advent of high-performance computers. This paper addresses an application of molecular dynamics simulation to calculation of stress intensity factors (SIF) of a material using a three-dimensional molecular model. Since the popular molecular models such as Lennard-Jones model fails to compute behaviors of materials correctly, in this paper the embedded atomic model (EAM) was utilized. A copper plate with a single edge crack is considered to calculate SIFs in opening mode. More than ten thousand of molecules were used for the simulation and due to a large amount of computation, a super computer CRAY C90 was employed. The results show good agreement with the theoretical SIF values.