Abstract
The thermally/mechanically-driven structural instability of nano- and coarse-grained polycrystalline metals originates from the unstable grain boundaries (GBs). GB segregation of solute elements could not only stabilize but also embrittle GBs. To improve GB stability and cohesion in parallel via solute segregations, in this work the segregation behavior of six non-metallic impurities X at the Σ5 [001](210) GB of nickel-based alloys, their co-segregations with Re element that has no GB segregation tendency, and segregation-induced changes in GB properties were investigated comprehensively from first-principles calculations. We discovered that these nonmetallic elements can segregate to the Ni GB and thus stabilize it, but they are GB embrittlers except B. Annealing temperature and bulk concentration have no effect on the S segregation. With the X pre-segregations, induced GB segregations of Re were observed, which lowers the excess energy and enhances the cohesive strength of all X-segregated GBs. The attractive interactions between C/N/B and Re atoms promote the Re segregation. The stabilizing and strengthening mechanisms of Re segregation were mainly attributed to the changes in Fermi level location and the increased interplanar bonding, respectively. Our findings may gain more insights into the atomic-scale GB co-segregations and stabilization of polycrystalline Ni-based alloys.
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