Effect of alloying element segregation on theoretical strength and structural low-energy transition of Ni grain boundaries: A first-principles computational tensile test study

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 E5 [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 E5 [001] (210) to the more stable E11 [110] (113). This work presents a promising approach for enhancing the stability of Ni nanograined materials through tensile deformation and GB segregation.