Integrating atomistics and experiments in gaining deeper insights into fatigue crack propagation in silver

This research utilizes both single crystal and polycrystalline models to probe the fatigue crack propagation mechanism in pure silver via molecular dynamics (MD) simulations. A comprehensive validation approach at both micro and macro scales, incorporating transmission electron microscopy (TEM), electron backscatter diffraction (EBSD), and compact tension (CT) specimen fatigue testing, is developed to verify the reliability of simulation models and results. Simulation findings indicate that the initial crack orientation significantly influences crack propagation. As the crack advances within the crystal, two primary crack propagation mechanisms are discerned: (1) nano-voids appear at the crack tip, and the crack propagates by continuously aggregating with the nano-voids ahead; (2) the formation of Stair-rod dislocations and V-shape stacking faults due to dislocation reactions and slip band movements impedes crack propagation, accompanied by the dislocation reaction of Shockley partial dislocations ( \(\tfrac{1}{6}\) $\frac{1}{6}$  <112>) generating Hirth dislocations ( \(\tfrac{1}{6}\) $\frac{1}{6}$  <110>). The dislocation reaction is verified through the dislocation analysis of the crack tip area of the CT specimen after fatigue experiment by using TEM. In addition, the results of this study show that the angle between the direction of crack propagation and the grain boundary affects the fatigue crack propagation, e.g. when the angle is less than 60°, the crack rapidly propagates along the grain boundary. The orientation distribution function (ODF) results of EBSD can verify that the polycrystalline model containing 30 grains is a reliable model for the MD simulation of behavior of the crack tip of CT specimen. Lastly, the Paris law constants for pure silver are determined as m = 3.72 and lg C = − 10.77, providing a reference for the fatigue analysis and life prediction of silver components or silver soldering pots in engineering applications.