Enhancing the stability and strength of nanocrystalline metals through the manipulation of grain boundary (GB) chemistry and structure is crucial for their engineering applications. In this study, first-principle computational tensile tests on Ni Σ5 [001] (210) GBs were conducted with considering Poisson's ratio and strengthening effect of alloying elements B, W, Zr, Ta, B-W and Zr-Ta segregation. The results indicate that the Zr-Ta co-segregated GB shows a remarkable increase in theoretical tensile strength by 195 % compared to the clean GB under small strain conditions. As tensile strain increases, both clean and segregated GBs undergo a low-energy structural transition from the Σ5 [001] (210) to the more stable Σ11 [110] (113). This work presents a promising approach for enhancing the stability of Ni nanograined materials through tensile deformation and GB segregation.
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