Ni solute segregation and associated plastic deformation mechanisms into random FCC Ag, BCC Nb and HCP Zr polycrystals

Different types of grain-boundary (GB) solute segregation in nanocrystalline alloys have been described in the literature as being either homogeneous or heterogeneous, which differently impacts their mechanical properties. In heterogeneous segregation, solute atoms tend to cluster along certain GB areas, while other GB regions remain solute-free. This phenomenon is evidenced with the segregation of Ni solute in nanocrystalline FCC Ag. Yet the physical origin for this segregation behavior and its existence in non-FCC alloys are not fully determined. Here, hybrid Monte-Carlo and molecular dynamics simulations were used to study the segregation of Ni solutes (4 at.%) into nanocrystalline FCC Ag, BCC Nb and HCP Zr metals at their solubility limit temperature and the same homologous temperature (0.405·Tm), respectively. A range of segregation configurations was found: Fully heterogeneous segregation in Ag96Ni4 at 500 K, homogeneous segregation with second-phase precipitates in Nb96Ni4 at 1110 K, homogeneous segregation with dispersion of small-scale Ni clusters in Nb96Ni4 at 1564 K and Zr96Ni4 at 464 K, and fully homogeneous segregation with amorphous intergranular films in Zr96Ni4 at 1118 K. We rationalize these changes by quantifying the Ni solute interactions at GBs. Furthermore, significant variations in mechanical behavior and associated plastic deformation mechanisms are shown for each alloy due to their different segregation behaviors. It is found that strain-localized shear banding is the most significant at interfaces with homogeneous solute segregation containing second-phase precipitates and absent with segregation leading to amorphous intergranular films. These findings underscore the importance of solute interactions in profoundly altering segregation and mechanical behavior in stable nanocrystalline alloys.