Abstract
This research paper focuses on the fatigue failure simulation of aluminum single crystal using Molecular Dynamics (MD) simulations. The investigation was conducted using 3D simulations of Face Centered Cubic (FCC) crystal within the NVE ensemble. Instead of directly removing atom layers, the crack was induced by eliminating interactions between atoms, which resulted in a more realistic simulation. A single edge crack was introduced inside the aluminum lattice and loading and unloading processes were applied to the system as the fatigue strain. Then, the propagation trend of the primary crack inside the lattice was carefully studied. Finally, the crack growth rate versus stress intensity factor was calculated and the results of the MD simulations were validated by a direct comparison of the MD Paris law exponent with available experiments.