Abstract
Grain boundary (GB) always takes a critical role in the mechanical properties of most engineering materials, and austenitic steel (γ-Fe) is no exception. However, the microscopic mechanism of impurity segregation on γ-Fe GB is still unclear. In this work, we explored the stabilities of eight γ-Fe GBs by density functional theory (DFT) and chose the Σ5 (310) GB as a representative. Here, the separation energy, GB energy, strengthening energy, and theoretical tensile stress of Σ5 (310) GB doped by eight common nonmetallic elements (H, B, C, N, O, Si, P, and S) were analyzed to evaluate the effect of impurities segregation comprehensively. The results show that except for H and Si, impurities of B, C, N, O, P and S all can stabilize Σ5 (310) GB. However, only the B element can strengthen Σ5 (310) GB. Finally, the calculated electron transfer of doped Σ5 (310) GB unveils the superiority of the boron element and the segregation effect of other impurities. This work provides a systematical insight into the effect of impurity doping on Σ5 (310) GB, which will be a useful reference for γ-Fe processing research.
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