The effect of precipitates and alloying elements on γ-Fe (111) surface dissolution corrosion in liquid lead-bismuth eutectic by first-principles study

IF 3.2 2区工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Journal of Nuclear Materials Pub Date : 2025-02-26 DOI:10.1016/j.jnucmat.2025.155716

Yufei Li , Runyu Zhou , Tao Gao , Changan Chen

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Abstract

The M₂₃C₆ precipitates play an important role in the corrosion behavior of austenitic stainless steel. Here, by establishing the connection between the surface and the precipitated phase, this work assesses the surface dissolution corrosion by applying the electrode potential. Firstly, the influence of different carbides precipitates on surface dissolution corrosion is compared, which shows that Cr₂₂FeC₆ has the highest electrode potential (+1.68 V), accelerating surface dissolution corrosion. Then, the effect of solute atoms (Pb/Bi/O) on surface dissolution corrosion is studied. It is found that Pb/Bi will promote the dissolution of surface Fe atoms. However, O will strengthen the corrosion resistance of the surface. Simultaneously, the O inhibits the hybridization of the 3d orbital of Fe and the 6p orbital of Bi/Pb, mitigating the corrosion of Pb/Bi on the surface. Lastly, the effects of common alloying elements (Al, Si, and Ni) in austenitic steel on the corrosion of the surface are also investigated to improve surface corrosion resistance. This research attempts to provide a more comprehensive knowledge of the corrosion of iron substrates in ADSs, improving the safety of nuclear energy systems.

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用第一性原理研究了铅铋共晶液中析出相和合金元素对γ-Fe（111）表面溶解腐蚀的影响

M23C6析出物对奥氏体不锈钢的腐蚀行为起着重要作用。在这里，通过建立表面和沉淀相之间的联系，本工作通过应用电极电位来评估表面溶解腐蚀。首先比较了不同碳化物析出物对表面溶解腐蚀的影响，结果表明，Cr22FeC6的电极电位最高（+1.68 V），加速了表面溶解腐蚀；然后，研究了溶质原子（Pb/Bi/O）对表面溶解腐蚀的影响。发现Pb/Bi会促进表面铁原子的溶解。但是，O会增强表面的耐腐蚀性。同时，O抑制了Fe的3d轨道和Bi/Pb的6p轨道的杂化，减轻了Pb/Bi对表面的腐蚀。最后，还研究了奥氏体钢中常见合金元素（Al、Si和Ni）对表面腐蚀的影响，以提高表面耐腐蚀性。本研究试图提供更全面的关于ads中铁基板腐蚀的知识，从而提高核能系统的安全性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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.