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<p>Y–Zr–O nano-oxide dispersion-strengthened (ODS) ferritic alloys have attracted increasing research efforts in recent years, for the enhanced nucleation and refinement of nano-oxides. Here, we report a first-principles exploration on the possible roles of Y<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> in helium management in Y + Zr and Y + Ti + Zr co-alloyed ODS ferritic alloys. Bulk phase calculations suggested that similarly as Y<sub>2</sub>Ti<sub>2</sub>O<sub>7</sub>, Y<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> has a comparably strong capability for trapping helium at its interstitial sites. The equilibrium Fe/Y<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> interface structure was further predicted as the top-coordinated O-rich at the temperature range of interest. Vacancy and helium both segregate to the Y<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> interface, in preference to the Y<sub>2</sub>Ti<sub>2</sub>O<sub>7</sub> interface, the bulk interior of Y<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> and the grain boundaries. In this regard, Y<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> can be more effective than Y<sub>2</sub>Ti<sub>2</sub>O<sub>7</sub> in preventing vacancies and helium from reaching GBs. Based on these results, the profound implications for the helium tolerance of Zr-alloyed ODS ferritic alloys were discussed<b>.</b></p>

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Roles of Y2Zr2O7 Nano-Oxides in Helium Management in ODS Ferritic Alloys: A First-Principles Study

  • 期刊论文

  • 发表日期：

    2025年1月13日

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  • Huajian Wu,
  • Jieli Ma,
  • Yong Jiang,
  • Yiren Wang,
  • Fuhua Cao

摘要

Y–Zr–O nano-oxide dispersion-strengthened (ODS) ferritic alloys have attracted increasing research efforts in recent years, for the enhanced nucleation and refinement of nano-oxides. Here, we report a first-principles exploration on the possible roles of Y2Zr2O7 in helium management in Y + Zr and Y + Ti + Zr co-alloyed ODS ferritic alloys. Bulk phase calculations suggested that similarly as Y2Ti2O7, Y2Zr2O7 has a comparably strong capability for trapping helium at its interstitial sites. The equilibrium Fe/Y2Zr2O7 interface structure was further predicted as the top-coordinated O-rich at the temperature range of interest. Vacancy and helium both segregate to the Y2Zr2O7 interface, in preference to the Y2Ti2O7 interface, the bulk interior of Y2Zr2O7 and the grain boundaries. In this regard, Y2Zr2O7 can be more effective than Y2Ti2O7 in preventing vacancies and helium from reaching GBs. Based on these results, the profound implications for the helium tolerance of Zr-alloyed ODS ferritic alloys were discussed.