First-principles calculation of oxygen absorption, solution and diffusion in Zr and its coatings (Cr, Cr/α-Al2O3)

IF 3.2 2区工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Journal of Nuclear Materials Pub Date : 2025-05-01 Epub Date: 2025-03-19 DOI:10.1016/j.jnucmat.2025.155759

Yiying Yang , Xiaokai Zhou , Rongchuan Li , Tianyuan Xin , Jiaxuan Si , Yaojun Li , Yuexia Wang

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Abstract

This work used first-principles calculations to investigate the O behavior near the Zr(0001), Cr(100), and α-Al₂O₃(0001) surfaces, as well as in the Zr(0001)/Cr(100) and Cr(100)/α-Al₂O₃(0001) interfaces. The calculation of absorption, solution, and migration energies, and the analysis of interlayer distances, electronic properties, and jump rates, demonstrated that the α-Al₂O₃(0001) surface possesses the highest resistance to O ingression among these three surfaces. Moreover, the evaluation of interfacial bonding strength revealed that Cr layers are competent to tightly adhere to both Zr substrate and α-Al₂O₃ coating. Consequently, this work proposed a promising coating, Cr/α-Al₂O₃ composite coating with high adhesion work for resisting the delamination of the composite coating. The composite coating exhibits better oxidation resistance than both Zr substrate and Cr coating, which primarily owes to the outer α-Al₂O₃ coating as a shielding layer since O atoms can easily cross the interfaces according to the calculation of migration energies. This work provided theoretical guidance for the development of zircaloy cladding coating materials.

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Zr及其涂层（Cr, Cr/α-Al2O3）中氧的吸收、溶解和扩散第一性原理计算

本研究使用第一性原理计算研究了Zr（0001）、Cr（100）和α-Al2O3（0001）表面附近以及Zr(0001)/Cr（100）和Cr(100)/α-Al2O3（0001）界面的O行为。吸收能、溶解能和迁移能的计算以及层间距离、电子性质和跳变率的分析表明，α-Al2O3（0001）表面在这三种表面中具有最高的抗O侵入性。此外，界面结合强度评价表明，Cr层能够与Zr基体和α-Al2O3涂层紧密结合。因此，本工作提出了一种具有高附着力的Cr/α-Al2O3复合涂层，以抵抗复合涂层的分层。复合涂层的抗氧化性能优于Zr基体和Cr涂层，根据迁移能的计算，这主要是由于α-Al2O3涂层作为屏蔽层，O原子容易穿过界面。该工作为锆合金熔覆涂层材料的开发提供了理论指导。

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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.