True origin of the size effect in cold-welded metallic nanocrystals.

• The drastic size effect in our previous experiment (d = 20–200 nm) is explained by current MD simulations (d = 20–200 nm). • The enormous stress concentration triggers dislocation emission. • Dislocation emission is more energetically favorable. A drastic size effect in cold-welded metallic nanowire for surface fasteners was observed in our previous experiment. In this work, a large-scale molecular dynamics (MD) simulation and a finite element (FE) simulation coupled with the nonsingular dislocation theory are combined to probe the true origin of this drastic size effect. Very large diameter (up to 200 nm) is involved in the direct MD simulation, leaving no gap between the simulation and the experiment. It was once believed that the drastic size effect comes from the Van der Waals (vdW) force transmitted through the bonding interface, which does give a mathematically agreeable scaling law. However, based on present simulations, new understanding is established―the drastic size effect is linked to dislocation emission, rather than vdW force. Compared with a single nanowire, the externally induced stress surges near the bonding corner of cold-welded nanocrystals due to the enormous stress concentration. The dislocation emission is hence triggered. It is also revealed that, overwhelmingly, dislocation emission should be energetically favorable in cold-welded nanocrystals. Additionally, MD simulations with polycrystalline nanocrystals reveal that both the random orientation effect and the grain boundary effect are secondary to the enormous stress concentration effect. Under such less ideal situation, dislocation emission still determines the maximum stress. Image, graphical abstract [ABSTRACT FROM AUTHOR]