First-principles-based equilibrium Monte Carlo simulations of Cr-rich cluster stability in Fe–Cr–Al alloys: Effects of Al content and vacancies on the transition from promotion to suppression

IF 3.2 2区工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Nuclear Materials Pub Date : 2025-10-15 DOI:10.1016/j.jnucmat.2025.156221

Y. Abe , A. Kubo , S. Ukai , T. Tsuru

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引用次数: 0

Abstract

Understanding the formation and stability of Cr-rich clusters (CrRCs) is essential for developing accident-tolerant oxide dispersion-strengthened Fe–Cr–Al alloys. This study employs first-principles-based equilibrium Monte Carlo simulations to quantitatively evaluate the effects of Al concentration and irradiation-induced vacancies on CrRC formation and atomic-scale structural behavior. Statistical metrics such as cluster size distribution, radial distribution functions, and short-range order parameters were used. With increasing Al content, CrRC formation exhibited a non-monotonic trend, peaking near 12 at.% Al. This aligns with prior static energy calculations but additionally captures Al segregation at CrRC–matrix interfaces and, at high Al concentrations, apparent Al incorporation within the cluster region causing structural diffusion and increased lattice displacement, which negatively impacts stability. Vacancies showed little direct effect on CrRC formation but strongly interacted with Al, co-segregating near interfaces. This Al–vacancy co-segregation may influence interface stability and diffusion under irradiation. These findings deepen atomic-scale understanding of CrRC behavior under thermal and irradiation conditions, providing foundational data for designing radiation-resistant Fe–Cr–Al alloys and supporting future mesoscale modeling.

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Fe-Cr-Al合金中富cr团簇稳定性的第一性原理平衡蒙特卡罗模拟：Al含量和空位对从促进到抑制转变的影响

了解富cr团簇（crrc）的形成和稳定性对开发耐事故氧化物弥散强化Fe-Cr-Al合金至关重要。本研究采用基于第一性原理的平衡蒙特卡罗模拟定量评估了Al浓度和辐照诱导空位对CrRC形成和原子尺度结构行为的影响。统计指标，如簇大小分布，径向分布函数，和短期顺序参数使用。随着Al含量的增加，CrRC的形成呈现非单调趋势，在12 at附近达到峰值。这与先前的静态能量计算一致，但另外捕获了crrc -基体界面上的Al偏析，并且在高Al浓度下，团簇区域内的明显Al结合导致结构扩散和晶格位移增加，这对稳定性产生负面影响。空位对CrRC的形成影响不大，但与Al相互作用强烈，在界面附近共偏析。这种al -空位共偏析会影响辐照下界面的稳定性和扩散。这些发现加深了对CrRC在热和辐照条件下的原子尺度行为的理解，为设计耐辐射Fe-Cr-Al合金提供了基础数据，并为未来的中尺度模拟提供了支持。

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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.