First-principles study of the effect of solute co-segregation on Y {10 $\bar{1}$1} twin boundary

doi:10.1016/j.jmst.2025.06.017

Abstract

Abstract: The segregation behavior of solute at grain boundaries (GBs) will change the macroscopic properties of GBs, which in turn affect the properties of the material. In this study, we systematically investigate the effects of the segregation behavior of solute X (Nb, Mo, Ru, Ag, Hf, W, Re, Pt, Bi) near the Y {10 $\bar{1}$1} twin boundaries (TBs), as well as the effect of X-Z co-segregation behavior on the stability and strength of the TBs based on the ﬁrst-principles calculations. The results show that the solute segregation of Ru and Pt can improve the stability and strength of TB, but the contribution of Ru in stabilizing TB and Pt in strengthening TB is relatively limited. Based on the Rice-Wang model and combined with grain boundary energy, strengthening energy, and ﬁrst-principles computational tensile test, it is found that Ru-Bi co-segregation signiﬁcantly enhances the strength and stability of TB. The corresponding charge density difference and density of electronic state analysis show that Ru-Bi co-segregation signiﬁcantly enhances the bond cooperation between atoms near the grain interface and reveals the microscopic mechanism of strengthening the TB from the electronic structure level. The aim of this study is to provide theoretical support for the optimal design and property regulation of yttrium-based alloys.

Key words: Y {10 $\bar{1}$1} twin boundary, Yttrium-based alloys, Solute atomic segregation, First-principles calculations

Yuguo Sun, Yuanxu Zhu, Guanlin Lyv, Kai Wang, Panpan Gao, Ping Qian. First-principles study of the effect of solute co-segregation on Y {10 $\bar{1}$1} twin boundary[J]. J. Mater. Sci. Technol., 2026, 249: 109-119.

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