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

doi:10.1007/s40195-024-01813-x

Abstract

Abstract:

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.

Key words: Nano-oxide dispersion-strengthened ferritic alloys, Y₂Zr₂O₇, Y₂Ti₂O₇, Interface, Helium, First-principles

Huajian Wu, Jieli Ma, Yong Jiang, Yiren Wang, Fuhua Cao. Roles of Y₂Zr₂O₇ Nano-Oxides in Helium Management in ODS Ferritic Alloys: A First-Principles Study[J]. Acta Metallurgica Sinica (English Letters), 2025, 38(3): 497-506.

Figures/Tables 9

Fig. 1 a Tetrahedral and b octahedral interstitial sites, and c their geometric relation in the unit cell of pyrochlore Y2Zr2O7

Table 1 Calculated formation energies of helium defects in Y2Zr2O7 bulk

	${\text{He}}_{\text{tetra}}^{\text{I}}$	${\text{He}}_{\text{octa}}^{\text{I}}$	2-${\text{He}}_{\text{octa}}^{\text{I}}$	${2(\text{He})}_{\text{octa}}^{\text{I}}$	${(2\text{He})}_{\text{octa}}^{\text{I}}$	3-${\text{He}}_{\text{octa}}^{\text{I}}$	${(3\text{He})}_{\text{octa}}^{\text{I}}$
${\Delta E}_{\text{d}}^{\text{i}}$ (eV)	1.47	1.04	1.85	2.08	2.37	3.12	3.86

Fig. 2 Predicted helium defect formation energies in pyrochlore Y2Zr2O7 in comparison with those of pre-existing vacancies in the ferritic matrix and pyrochlore Y2Ti2O7 [43]

Fig. 3 Sandwich supercell model of the ns-4O terminated Fe(110)/Y2Zr2O7(110) interface structure with the two representative coordination types: a the top-coordinated and b the bridge-coordinated. For clarity, we only show the interfacial atoms of Fe, Y, Zr and O in top views

Fig. 4 Predicted isothermal section of the Fe(110)/Y2Zr2O7(110) interface phase diagram at T = 1400 K

Fig. 5 Possible interstitial sites for trapping helium at the Fe(110)/Y2Zr2O7(110) interface: a HeiA, b HeiB, c HeiC, d HeiD, and e HeiE

Fig. 6 Possible helium-vacancy cluster configurations at the Fe(110)/Y2Zr2O7(110) interface: a Vi, b HeiB + Vi, c HeiV, d HeiV + HeiB, e (2He)iV, f (2He)iV + HeiB, and g (3He)iV

Table 2 Predicted formation energies of vacancy and helium defects at the interface

	Heⁱ_A	Heⁱ_B	Heⁱ_C	Heⁱ_D	Heⁱ_E	Vⁱ(Fe)
${\Delta E}_{\text{d}}^{\text{i}}$ (eV)	0.87	− 0.55	− 0.36	0.82	0.47	0.32
	Vⁱ(Fe) + Heⁱ_B	Heⁱ_V	Heⁱ_V + Heⁱ_B	(2He)ⁱ_V	(2He)ⁱ_V + Heⁱ_B	(3He)ⁱ_V
${\Delta E}_{\text{d}}^{\text{i}}$ (eV)	− 0.04	0.99	0.67	1.58	1.35	2.26

Fig. 7 Predicted formation energies of vacancy and helium defects at the Fe/Y2Zr2O7 interface in comparison with those in bulk Y2Zr2O7, at GBs and in the ferritic matrix [15,52,53,54,55]. All these results are further compared with those of Y2Ti2O7 [43] in ODS ferritic alloys

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

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