Atomic insight into mechanical behavior of AuPt alloys

AuPt alloys are widely applied in electronics, aerospace, and precision equipment fields. A thorough understanding of the mechanical behavior of AuPt alloys is critical for their potential applications. Here, we leverage molecular dynamics (MD) method to for the first reveal the effects of microstructure and temperature on mechanical behavior of AuPt alloys from atomic level. The nanoindentation of monocrystalline (MC), nanotwinned (NT), and nanocrystalline (NC) AuPt alloys are performed. The results demonstrate that the mechanical properties of the MC AuPt alloy are excellent at 77 K because of dislocation strengthening while poor at high temperature due to amorphous behavior. The introduction of twinning boundary (TB) greatly improves the mechanical properties of AuPt alloy by preventing the stress spread and promoting dislocation activity. The mechanical behavior of NC AuPt alloy is strongly dependent on grain size. With increasing average grain size, the dominant plastic deformation mechanism of NC AuPt alloy changes from GB migration to dislocation motion and then to GB destruction. An appropriate grain size should be selected to inhibit GB migration or GB destruction, thereby achieving the enhancement of NC AuPt alloy through dislocation strengthening. This work provides an important theoretical basis for the subsequent design of AuPt alloys with desirable mechanical performances to extend the application prospects of noble metals.