Atomistic investigation of the deformation mechanisms in nanocrystalline Cu with amorphous intergranular films

Grain boundaries in nanocrystalline (NC) materials are important as they control the microstructural evolution and act as both sinks and sources for dislocation activities. In order to enhance the absorption of dislocations and restrict the crack nucleation and growth, the conventional grain boundaries can be substituted with amorphous intergranular films (AIFs). In the present atomistic study, we investigated the deformation mechanism of bicrystals and NC Cu specimens with AIF under dynamic and static loading conditions with a particular focus on the influence of grain sizes (3 nm–17 nm) and AIF thicknesses (0.5 nm–1.5 nm). We found that the presence of AIF homogenized the interfacial energy irrespective of the grain orientations and decreased its overall value, which posed a strong effect on the strength of the metallic system. In addition, we observed a shift of the deformation mechanism from that dominated by dislocations to interfacial activities due to the presence of AIF as the grain size or AIF thickness changed. Finally, results from high-temperature creep deformation showed that the NC Cu with AIF had excellent thermal stability despite its small grain size.