A computational study of the mixed–mode crack behavior by molecular dynamics method and the multi – Parameter crack field description of classical fracture mechanics

The overarching objective of the paper is to analyze the mixed-mode crack propagation direction angles by molecular dynamics method and to investigate the validity of continuum-based linear elastic fracture mechanics crack growth criteria. For this purpose, an embedded atom potential (EAM) available in LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) molecular dynamics (MD) software is utilized to accurately pinpoint mixed-mode crack growth. The study is focused on the application of the different approaches for determination of the initial crack propagation angle. Copper and aluminum plates with the central crack under complex mechanical stresses (Mode I and Mode II loading) are studied by extensive MD simulations. Williams’ expansion for the crack tip fields containing the higher-order terms is used. The crack propagation direction angles for combinations of Mode I and Mode II loadings are obtained by 1) multi-parameter fracture mechanics approach based on three fracture mechanics criteria: maximum tangential stress (MTS), maximum tangential strain and strain energy density (SED); 2) atomistic modeling for the mixed-mode loading of the plane medium with the central crack. The temperature effects during fracture processes in MD simulations are considered and temperature field distributions for mixed-mode crack propagation are obtained.