Atomistic simulations of fatigue crack growth and the associated fatigue crack tip stress evolution in magnesium single crystals

Using Large-scale Atomic Molecular Massively Parallel Simulator (LAMMPS), a classical molecular dynamics code, atomistic simulations were performed to investigate the fatigue crack growth rate and the evolution of the associated atomic stress fields near the crack tip during fatigue crack growth in magnesium single crystals. The interatomic bonds of atoms were described using the EAM potential. The specimens with initial edge cracks were subjected to uniaxial Mode I cyclic loading. For the sake of revealing the influence of the initial cracks’ crystal orientations, three different orientations were considered. The fatigue growth rate can be expressed by da/dN = cCTOD, where the values of constant c are determined by the atomistic simulations. Notably, the values of the constant c are much larger for magnesium single crystals than for FCC single crystals and vary widely from one orientation to another. The simulation results show that the evolution of atomic stress fields was highly dependent on the crystal orientations due to anisotropy and magnesium single crystals’ HCP structure. Interestingly, the von Mises stress or normal stress around the crack tip controlled the fatigue crack growth behaviors.