Effect of transmutation and active elements on the surface stability of silicon carbide

IF 2.8 2区工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Nuclear Materials Pub Date : 2025-03-24 DOI:10.1016/j.jnucmat.2025.155777

Chenhao Yang , Min Liu , Jun Hui

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Abstract

This study investigates the influence of transmutation (Be, Li, Al, Mg) and active elements (Mo, Ti, Zr, Y) on the surface stability of 3C-SiC using density functional theory. The findings reveal: i) Strong surface segregation of these elements, along with their segregation into the surface depth, induces abrupt changes in surface stability. The segregation energies of these elements are positively correlated with their solubility energies. ii) Surface segregation generally enhances stability. Be, Li, Al, Mo, Ti, Mg, and Y improve the stability of (111) and (011) surfaces, while Zr destabilizes the (111) surface. The mechanisms underlying multi-element attraction and repulsion are quantitatively explained through binding energy analysis. iii) Al and Y exhibit significant charge loss, destabilizing the surface by promoting chemical reactions and increasing defects. In contrast, Li resists charge loss, maintaining electronic stability, while Mg regulates charge distribution uniformly, stabilizing the surface structure irrespective of orientation or additional elements. This work provides valuable insights into the atomic-scale mechanisms governing SiC surface stability.

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嬗变和活性元素对碳化硅表面稳定性的影响

本研究利用密度泛函理论研究了嬗变（Be, Li, Al, Mg）和活性元素（Mo, Ti, Zr， Y）对3C-SiC表面稳定性的影响。结果表明：1)这些元素的强表面偏析，以及它们向地表深度的偏析，导致了地表稳定性的突变。这些元素的偏析能与其溶解度能正相关。ii)表面偏析通常提高稳定性。Be、Li、Al、Mo、Ti、Mg和Y提高了（111）和（011）表面的稳定性，而Zr使（111）表面失稳。通过结合能分析，定量地解释了多元素吸引和排斥的机制。iii) Al和Y表现出明显的电荷损失，通过促进化学反应和增加缺陷来破坏表面的稳定。相反，Li抵抗电荷损失，保持电子稳定性，而Mg均匀地调节电荷分布，稳定表面结构，而不考虑取向或附加元素。这项工作为碳化硅表面稳定性的原子尺度机制提供了有价值的见解。

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.