First-principles study of solute segregation and its effects on the cohesion of the Fe/Y2Ti2O7 interface in ferritic ODS alloy with He

IF 2.8 2区工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Journal of Nuclear Materials Pub Date : 2024-11-12 DOI:10.1016/j.jnucmat.2024.155515

Ye Liu , Weibo Zhao , Shuang He , Zunmin Lin , Lin Zhang , Xu Chen , Oleg I. Gorbatov , Peinan Du , Ping Peng , Xuanhui Qu

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Abstract

The solute segregation and its effects on the cohesion of the Fe/Y₂Ti₂O₇ interface in ferritic oxide dispersion strengthened (ODS) alloy have been investigated using first-principles calculations. The computational results indicate that W, Cr, Al, Nb, Zr, and Hf are prone to segregate to the Fe/Y₂Ti₂O₇ interface and enhance the cohesive strength of the Fe/Y₂Ti₂O₇ interface, improving its stability. He atoms exhibit a strong tendency to segregate at the Fe/Y₂Ti₂O₇ interface, leading to embrittlement of the interface. Moreover, in the case of co-existing of W, Cr, Al, Nb, Zr, and Hf with He atoms, it is found that W, Cr, and Al increase the segregation energy of He at the Fe/Y₂Ti₂O₇ interface. This promotes the diffusion of He from the Fe/Y₂Ti₂O₇ interface into the bulk of the Y₂Ti₂O₇, thereby reducing He-induced embrittlement at the Fe/Y₂Ti₂O₇ interface. Finally, the electronic structures of the Fe/Y₂Ti₂O₇ interfaces with and without solute elements, as well as the interaction between metallic solutes and He, have been discussed in detail to reveal the mechanisms of alloying reduction effect on He-segregated embrittlement at the Fe/Y₂Ti₂O₇ interface. The results obtained from this work suggest that adjusting the alloying components in ODS alloys can improve the radiation resistance of the alloy, providing theoretical guidance for the design and optimization of ferritic ODS alloys.

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铁素体 ODS 合金中溶质偏析及其对 Fe/Y2Ti2O7 与 He 界面内聚力影响的第一性原理研究

利用第一性原理计算研究了铁素体氧化物弥散强化（ODS）合金中溶质的偏析及其对铁/Y₂Ti₂O₇界面内聚力的影响。计算结果表明，W、Cr、Al、Nb、Zr 和 Hf 易于偏析到 Fe/Y₂Ti₂O₇ 界面，并增强 Fe/Y₂Ti₂O₇ 界面的内聚强度，提高其稳定性。氦原子在铁/钇₂钛₂O₇界面上表现出强烈的偏析倾向，导致界面脆化。此外，在 W、Cr、Al、Nb、Zr 和 Hf 与 He 原子共存的情况下，发现 W、Cr 和 Al 会增加 He 在 Fe/Y₂Ti₂O₇ 界面的偏析能。这促进了 He 从 Fe/Y₂Ti₂O₇ 界面向 Y₂Ti₂O₇ 主体的扩散，从而降低了 He 在 Fe/Y₂Ti₂O₇ 界面引起的脆性。最后，详细讨论了含溶质元素和不含溶质元素的 Fe/Y₂Ti₂O₇ 界面的电子结构，以及金属溶质与 He 之间的相互作用，以揭示合金还原作用对 Fe/Y₂Ti₂O₇ 界面 He 分离脆性的影响机制。研究结果表明，调整 ODS 合金中的合金成分可以提高合金的抗辐射性能，为铁素体 ODS 合金的设计和优化提供了理论指导。

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来源期刊

Journal of Nuclear Materials 工程技术-材料科学：综合

CiteScore

5.70

自引率

25.80%

发文量

601

审稿时长

63 days

期刊介绍： The Journal of Nuclear Materials publishes high quality papers in materials research for nuclear applications, primarily fission reactors, fusion reactors, and similar environments including radiation areas of charged particle accelerators. Both original research and critical review papers covering experimental, theoretical, and computational aspects of either fundamental or applied nature are welcome. The breadth of the field is such that a wide range of processes and properties in the field of materials science and engineering is of interest to the readership, spanning atom-scale processes, microstructures, thermodynamics, mechanical properties, physical properties, and corrosion, for example. Topics covered by JNM Fission reactor materials, including fuels, cladding, core structures, pressure vessels, coolant interactions with materials, moderator and control components, fission product behavior. Materials aspects of the entire fuel cycle. Materials aspects of the actinides and their compounds. Performance of nuclear waste materials; materials aspects of the immobilization of wastes. Fusion reactor materials, including first walls, blankets, insulators and magnets. Neutron and charged particle radiation effects in materials, including defects, transmutations, microstructures, phase changes and macroscopic properties. Interaction of plasmas, ion beams, electron beams and electromagnetic radiation with materials relevant to nuclear systems.