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Deformation behavior of Zr-1Sn-0.3Nb-0.3Fe-0.1Cr zircaloy containing heterogeneous grains with low-angle grain boundaries via in-situ EBSD/SEM 原位EBSD/SEM研究含低角晶界非均相Zr-1Sn-0.3Nb-0.3Fe-0.1Cr锆合金的变形行为
IF 3.2 2区 工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2025-12-16 DOI: 10.1016/j.jnucmat.2025.156382
Jing Chen , Wanting Chen , Gaoyong Lin , Gang Wang , Mingzhu Li , Rafi Ullah , Ruiqian Zhang , Huiqun Liu
In this study, the deformation behavior of zircaloy was studied via in-situ electron backscatter diffraction observations. A Zr alloy containing heterogeneous grains with a 1:1 low- and large-angle grain boundary ratio that exhibited excellent mechanical properties was examined. The heterogeneous grains and a high fraction of LAGBs are the main reasons for improving work hardening ability and ductility. During the in-situ tensile test, non-basal dislocation slip systems were the main deformation mechanism. The presence of GNDs and KAM distributed within fine grains requires that Zr alloy overcome greater dislocation resistance to undergo plastic deformation when subjected to external forces, increasing the material’s YS and UTS. The non-basal dislocation slips are the main mode of deformation. Some 2nd pyr. 〈c + a〉 slip systems even with relatively low Schmid factor were activated for the coordination of uniform plastic deformation of multiple grains. Grain rotation facilitated collaborative deformation, with the grain orientation shifting from the basal to non-basal slip system as the strain increased. Therefore, the formability potential of Zr alloys can be improved and excellent mechanical properties can be achieved by introducing heterogeneous grain structures and a high fraction of LAGBs, which is crucial for improving the rolling/punching procedures used in the manufacturing of nuclear reactor structural components.
在本研究中,通过原位电子背散射衍射观察锆合金的变形行为。研究了一种低角和大角晶界比为1:1的非均相Zr合金,该合金具有优异的力学性能。非均匀晶粒和高比例的lagb是提高加工硬化能力和塑性的主要原因。在原位拉伸试验中,非基底位错滑移体系是主要的变形机制。分布在细晶粒内的GNDs和KAM的存在,要求Zr合金在外力作用下克服更大的位错阻力进行塑性变形,增加了材料的YS和UTS。非基底位错滑移是主要的变形形式。第二个pyr。< c + a >滑移体系即使具有较低的施密德因子,也被激活以协调多晶粒的均匀塑性变形。晶粒旋转促进了协同变形,随着应变的增加,晶粒取向从基底滑移系统向非基底滑移系统转移。因此,通过引入非均匀晶粒组织和高含量的LAGBs,可以提高Zr合金的成形潜力,并获得优异的力学性能,这对于改进核反应堆结构部件制造中使用的轧制/冲压工艺至关重要。
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引用次数: 0
First-principles calculations of positron annihilation parameters of fully-relaxed vacancies and vacancy-solute complexes in vanadium 钒中完全松弛空位和空位溶质配合物正电子湮灭参数的第一性原理计算
IF 3.2 2区 工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2025-12-04 DOI: 10.1016/j.jnucmat.2025.156347
Sayani Mitra , S. Abhaya , R. Rajaraman
In this work, we have utilised self-consistent Two-Component DFT calculations for computing the positron lifetimes and Doppler Broadening Parameters of fully relaxed vacancies and vacancy-solute (Ti/Cr) complexes in Vanadium by including positron-induced forces using open-source code ABINIT. Inequal shifts of any particular atom associated with vacancy-like defects in the presence and absence of positron reveal the importance of the inclusion of positron-induced forces during the computation of positron annihilation parameters. An increase in positron lifetimes has been observed for fully relaxed vacancies compared to unrelaxed ones. The estimated binding energy of the Ti-vacancy complex is positive, and Ti shows inward movement during relaxation, which indicates a strong attraction of Ti in vacancy-solute complexes towards vacancy, whereas the negative binding energy of the Cr-vacancy complex and outward shift during atomic relaxation illustrate a very weak attraction in vacancy-solute complexes. Ti and Cr as solute atoms have been distinguished using the Ratio curves of the calculated momentum distribution of annihilating electron-positron radiation.
在这项工作中,我们利用自一致双分量DFT计算计算了钒中完全弛豫空位和空位溶质(Ti/Cr)配合物的正电子寿命和多普勒展宽参数,其中包括正电子诱导的力,使用开源代码ABINIT。在正电子存在和不存在的情况下,与类空位缺陷相关的任何特定原子的不等位移揭示了在计算正电子湮灭参数时包含正电子诱导力的重要性。与未放松的空位相比,已观察到完全放松空位的正电子寿命增加。Ti-空位配合物的结合能为正,Ti在弛豫过程中向内移动,表明Ti在空位-溶质配合物中对空位有很强的吸引力,而cr -空位配合物的结合能为负,原子弛豫过程中向外移动说明空位-溶质配合物对空位的吸引力很弱。利用计算得到的电子-正电子湮灭辐射动量分布的比值曲线,对Ti和Cr作为溶质原子进行了区分。
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引用次数: 0
Impact of PKA energy and spatial correlation of primary damage on irradiation microstructure evolution in iron: An object kinetic Monte Carlo simulation PKA能量和初始损伤空间相关性对辐照铁微观结构演化的影响:一个物体动力学蒙特卡罗模拟
IF 3.2 2区 工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2025-12-16 DOI: 10.1016/j.jnucmat.2025.156384
Bowen Zhang , Fengping Luo , Yuxin Liu , Jin Wang , Denghuang Chen , Chenxu Wang , Steven J. Zinkle , Yugang Wang
Object kinetic Monte Carlo (OKMC) simulations were performed to investigate irradiation-induced microstructural evolution in bcc Fe, focusing on the effects of PKA energies of neutrons and the spatial distribution of primary defects. Molecular Dynamics (MD) simulations were applied to generate displacement cascades in a wide range of PKA energies, leading to different defect distributions after primary damage stage. OKMC simulations were conducted from 300 °C to 500 °C with a dose rate from 10–5 dpa/s to 10–3 dpa/s and a total dose of 1.0 dpa. The simulation results demonstrate that increasing PKA energy elevates the number density of vacancy and SIA clusters by one to two orders of magnitude while only slightly reducing their average size. The influence of spatial correlations of cascade debris was further investigated by randomizing the defect clusters in the whole simulation box, neglecting their intra-cascade recombination and self-clustering. Results indicate that the absence of spatial correlations significantly underestimates the number density of vacancy and SIA clusters while overestimating their cluster sizes. Notably, these effects weaken with increasing PKA energy, and even diminish at high temperatures and low dose rates. This work provides fundamental insights into the effect of PKA energy on the long-term evolution with a focus on the spatial correlation after primary damage stage and offer novel insights into accurate prediction of long-term microstructural evolution through mesoscopic methods.
采用物体动力学蒙特卡罗(OKMC)模拟研究了辐照诱导bcc Fe的微观结构演变,重点研究了中子的PKA能量和初级缺陷的空间分布的影响。利用分子动力学(MD)模拟,在较大的PKA能量范围内生成了位移级联,导致了初始损伤阶段后缺陷的不同分布。在300°C至500°C范围内进行OKMC模拟,剂量率为10-5 dpa/s至10-3 dpa/s,总剂量为1.0 dpa。模拟结果表明,PKA能量的增加使空位团簇和SIA团簇的数量密度提高了1 ~ 2个数量级,而其平均尺寸仅略有减小。通过对整个模拟盒中的缺陷簇进行随机化处理,忽略它们在串级内的重组和自聚类,进一步研究了串级碎片空间相关性的影响。结果表明,空间相关性的缺失显著低估了空位和SIA集群的数量密度,而高估了它们的集群大小。值得注意的是,这些效应随着PKA能量的增加而减弱,甚至在高温和低剂量率下减弱。这项工作为PKA能量对长期演变的影响提供了基础见解,重点关注初级损伤阶段后的空间相关性,并为通过介观方法准确预测长期微观结构演变提供了新的见解。
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引用次数: 0
Influence of Al layer thickness on the oxidation behavior of CrAl nano-multilayer coatings on Zircaloy-4 in 1200 °C steam Al层厚度对锆合金-4表面CrAl纳米多层涂层1200℃蒸汽氧化行为的影响
IF 3.2 2区 工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2025-11-27 DOI: 10.1016/j.jnucmat.2025.156340
Tao Wang, Zhixu Liu, Caixia Wang, Shouming Yu, Guojun Zhang
As one of the leading candidate materials for accident-tolerant fuel (ATF) cladding, Cr-coated Zr alloy exhibits inadequate oxidation resistance in high-temperature steam. In contrast, CrAl alloy coatings exhibit superior oxidation resistance due to their ability to form a stable α-Al2O3 layer. However, reducing the required Al content for stable layer formation is crucial for their practical application. To address this, CrAl multilayer coatings with varying Al layer thicknesses were deposited on Zircaloy-4 substrates using closed-field unbalanced magnetron sputtering. Subsequently, the effect of Al layer thickness and content on the structure and oxidation behavior of CrAl multilayer coatings in 1200 °C steam was systematically investigated. The results demonstrate that as the Al layer thickness increases, the Al layer transitions from epitaxial growth to an amorphous state, resulting in a transition from a typical columnar structure to a denser, columnar-free structure. The multilayer structure facilitates the outward diffusion of Al during oxidation, rapidly forming an Al2O3 layer at the surface with low Al content, which slows oxygen's inward diffusion and effectively inhibits further oxidation of the coating. This study provides new insights and approaches for optimizing the oxidation resistance of Cr-based accident-tolerant fuel (ATF) cladding coatings.
作为耐事故燃料包覆层的主要候选材料之一,cr包覆Zr合金在高温蒸汽中的抗氧化性不足。相比之下,CrAl合金涂层由于能够形成稳定的α-Al2O3层而表现出优异的抗氧化性。然而,降低稳定层形成所需的Al含量对其实际应用至关重要。为了解决这一问题,采用闭合场不平衡磁控溅射技术在Zircaloy-4衬底上沉积了不同厚度的CrAl多层涂层。随后,系统地研究了Al层厚度和含量对CrAl多层涂层在1200℃蒸汽中组织和氧化行为的影响。结果表明,随着Al层厚度的增加,Al层从外延生长转变为非晶状态,导致Al层从典型的柱状结构转变为致密的无柱状结构。多层结构有利于氧化过程中Al向外扩散,在Al含量低的表面迅速形成Al2O3层,减缓了氧向内扩散,有效抑制了涂层的进一步氧化。该研究为优化cr基耐事故燃料(ATF)熔覆层的抗氧化性能提供了新的思路和方法。
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引用次数: 0
First experimental determination of the low-temperature isothermal section of the Zr-Nb-Cr ternary system at 1073 K 首次实验测定了Zr-Nb-Cr三元体系在1073 K时的低温等温截面
IF 3.2 2区 工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2025-12-11 DOI: 10.1016/j.jnucmat.2025.156367
Wen-bo Wang , Kang Wang , Wenfang Li , Jun Du
This study presents the first experimental determination of the 1073 K isothermal section of the Zr-Nb-Cr ternary system, identifying five single-phase (α-Zr, β-Zr, β-Nb, BCC(Cr), C15), six two-phase, and two three-phase (α-Zr + β-Zr + C15, β-Zr + β-Nb + C15) regions. The C15 phase forms a continuous solid solution, partitioning the diagram, while β-(Zr,Nb) decomposition and β-Zr eutectoid reactions drive low-temperature phase evolution. This data supports thermodynamic databases for nuclear zirconium alloy design.
本研究首次对Zr-Nb-Cr三元体系的1073 K等温截面进行了实验测定,鉴定出5个单相区(α-Zr、β-Zr、β-Nb、BCC(Cr)、C15)、6个两相区和2个三相区(α-Zr + β-Zr + C15、β-Zr + β-Nb + C15)。C15相形成连续固溶体,分划图,而β-(Zr,Nb)分解和β-Zr共析反应驱动低温相演化。这些数据支持核锆合金设计的热力学数据库。
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引用次数: 0
Poisitron annihilation study on corrosion-incudced defects in UNS N10003 alloy exposed to tellurium-containing FLiNaK salt unsn10003合金暴露于含碲的FLiNaK盐中腐蚀缺陷的泊电子湮没研究
IF 3.2 2区 工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2025-12-13 DOI: 10.1016/j.jnucmat.2025.156377
Hongxia Xu , Bin Leng , Qi Liu , Wei Xu , Jiandang Liu , Bangjiao Ye , Hefei Huang , Xingtai Zhou , Run Ye
Positron annihilation spectroscopy reveals the effect of tellurium on the corrosion behavior of UNS N10003 in FLiNaK salts at 650°C. Te exposure increased mass loss 16-fold (0.48 vs 0.03 mg/cm²), with inductively coupled plasma optical emission spectrometry (ICP-OES) showing elevated Fe and Cr concentrations but depleted Te in the FLiNaK salts. X-ray diffraction (XRD) and scanning electron microscopy (SEM) identified Ni₃Te₂ precipitates at grain boundaries (GBs) and M6C carbide-matrix interfaces, which induce the τ₃ component in positron annihilation spectra due to void trapping. Coincidence Doppler broadening (CDB) confirmed defect proliferation via elevation of the S-parameter. Ni₃Te₂ precipitates failed to suppress Cr dissolution and accelerated GBs weakening, thereby promoting intergranular cracking or embrittlement.
正电子湮没光谱揭示了碲对UNS N10003在650℃下在FLiNaK盐中的腐蚀行为的影响。暴露使质量损失增加了16倍(0.48 vs 0.03 mg/cm²),电感耦合等离子体光学发射光谱(ICP-OES)显示,FLiNaK盐中的Fe和Cr浓度升高,但Te耗尽。x射线衍射(XRD)和扫描电镜(SEM)在晶界(GBs)和M6C碳化物-基体界面处发现Ni₃Te₂沉淀,由于空穴捕获导致正电子湮没谱中出现τ₃分量。重合多普勒增宽(CDB)通过s参数升高证实了缺陷增生。Ni₃Te₂的析出未能抑制Cr的溶解,反而加速了GBs的弱化,从而促进了晶间开裂或脆化。
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引用次数: 0
In-situ ion irradiation induced nanograin growth in a spent UO2 fuel 原位离子辐照诱导废UO2燃料中纳米颗粒生长
IF 3.2 2区 工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2025-12-19 DOI: 10.1016/j.jnucmat.2025.156394
Sadman Sakib , Yunyuan Lu , Cameron B. Howard , Jatuporn Burns , Mario Matos , Wei-Ying Chen , Sudipta Biswas , Fabiola Cappia , Lingfeng He
This study investigates the irradiation-driven evolution of nanograins in the early-stage restructured rim region of medium burnup spent uranium dioxide (UO2) fuel. Transmission electron microscopy (TEM) lamellas prepared from Belgium Reactor 3 (BR-3) fuel were subjected to in-situ 300 keV Xe ion irradiations under varying doses, fluxes, and temperatures to evaluate their effect on the evolution of the nanograins. Our results reveal that the nanograins grow during ion irradiation. Additionally, the growth is most pronounced at elevated temperatures (300 °C), moderate at room temperature, and negligible at cryogenic temperature (−223 °C). This behavior indicates that thermal activation, alongside irradiation effects, is essential to overcome grain boundary pinning by fission gas bubbles, metallic precipitates, and porosity. Furthermore, while nanograins (<200 nm) consistently coarsened under irradiation, larger grains did not undergo further restructuring, which can be attributed to the strong defect annihilation at TEM lamella surfaces combined with the limited electronic stopping power of low energy Xe ions used in this work. These findings highlight the roles of thermal spike effects, defect mobility, and impurity pinning in governing grain evolution in the rim region of spent UO2 fuel during ion irradiation, providing key insights for predictive models of restructuring and performance of the high burnup nuclear fuel.
本文研究了中燃耗二氧化铀(UO2)乏燃料早期重构边缘区纳米颗粒的辐照驱动演化。利用比利时三号反应堆(BR-3)燃料制备的透射电子显微镜(TEM)薄片,在不同剂量、通量和温度下进行300 keV Xe离子原位辐照,以评估其对纳米颗粒演化的影响。结果表明,纳米颗粒在离子辐照下生长。此外,在高温(300°C)下生长最明显,在室温下生长适中,在低温(- 223°C)下可以忽略不计。这种行为表明,热活化和辐照效应对于克服由裂变气泡、金属沉淀和孔隙造成的晶界钉住是必不可少的。此外,虽然纳米颗粒(< 200nm)在辐照下不断变粗,但较大的颗粒没有进行进一步的重组,这可以归因于TEM片层表面的强缺陷湮灭,以及本研究中使用的低能Xe离子的有限电子停止能力。这些发现强调了热尖峰效应、缺陷迁移率和杂质钉住在离子辐照过程中控制废UO2燃料边缘区域晶粒演化中的作用,为高燃耗核燃料的重构和性能预测模型提供了关键见解。
{"title":"In-situ ion irradiation induced nanograin growth in a spent UO2 fuel","authors":"Sadman Sakib ,&nbsp;Yunyuan Lu ,&nbsp;Cameron B. Howard ,&nbsp;Jatuporn Burns ,&nbsp;Mario Matos ,&nbsp;Wei-Ying Chen ,&nbsp;Sudipta Biswas ,&nbsp;Fabiola Cappia ,&nbsp;Lingfeng He","doi":"10.1016/j.jnucmat.2025.156394","DOIUrl":"10.1016/j.jnucmat.2025.156394","url":null,"abstract":"<div><div>This study investigates the irradiation-driven evolution of nanograins in the early-stage restructured rim region of medium burnup spent uranium dioxide (UO<sub>2</sub>) fuel. Transmission electron microscopy (TEM) lamellas prepared from Belgium Reactor 3 (BR-3) fuel were subjected to in-situ 300 keV Xe ion irradiations under varying doses, fluxes, and temperatures to evaluate their effect on the evolution of the nanograins. Our results reveal that the nanograins grow during ion irradiation. Additionally, the growth is most pronounced at elevated temperatures (300 °C), moderate at room temperature, and negligible at cryogenic temperature (−223 °C). This behavior indicates that thermal activation, alongside irradiation effects, is essential to overcome grain boundary pinning by fission gas bubbles, metallic precipitates, and porosity. Furthermore, while nanograins (<em>&lt;</em>200 nm) consistently coarsened under irradiation, larger grains did not undergo further restructuring, which can be attributed to the strong defect annihilation at TEM lamella surfaces combined with the limited electronic stopping power of low energy Xe ions used in this work. These findings highlight the roles of thermal spike effects, defect mobility, and impurity pinning in governing grain evolution in the rim region of spent UO<sub>2</sub> fuel during ion irradiation, providing key insights for predictive models of restructuring and performance of the high burnup nuclear fuel.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"621 ","pages":"Article 156394"},"PeriodicalIF":3.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838090","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Physical and thermal property changes under uniform oxidation in nuclear graphite 核石墨在均匀氧化下的物理和热性能变化
IF 3.2 2区 工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2025-12-11 DOI: 10.1016/j.jnucmat.2025.156376
Austin C. Matthews, William E. Windes
Material properties critical to graphite core performance in High Temperature Reactor (HTR) designs were measured after uniform oxidation of fine- and medium-grain nuclear graphite grades. The core structures for gas-cooled high temperature and very high temperature advanced reactor designs are composed of large nuclear graphite block components These large core components are designed to provide neutron moderation and reflection, create a large thermal sink to assist in operational control, and form the solid core structure containing the nuclear fuel, coolant channels, and the safety critical channels for control rod insertion. During operation these graphite components are subjected to a variety of different environments including irradiation, large thermal gradients, and oxidation – either through air ingress or steam during an off-normal incident. Oxidation has been shown to be a principal degradation mechanism affecting all aspects of the nuclear graphite component functions. This study addresses the underlying physical and thermal property changes of nuclear-graphite components for oxidized mass loss ranges beyond the current recommended ASME code rule limits to ensure structural integrity and optimal performance within the graphite components (a maximum mass loss = 10 %).
对高温堆(HTR)设计中石墨芯性能至关重要的材料性能进行了均匀氧化后的测量。气冷高温和极高温先进反应堆设计的堆芯结构由大型核石墨块组件组成,这些大型堆芯组件的设计目的是提供中子的调节和反射,形成一个大型热沉以辅助运行控制,并形成包含核燃料、冷却剂通道和控制棒插入的安全临界通道的固体堆芯结构。在运行过程中,这些石墨组件经受各种不同的环境,包括辐照、大热梯度和氧化——在非正常事件中通过空气进入或蒸汽氧化。氧化已被证明是影响核石墨组分功能各方面的主要降解机制。本研究解决了核石墨组件的潜在物理和热性能变化,氧化质量损失范围超过了目前推荐的ASME规范规则限制,以确保石墨组件的结构完整性和最佳性能(最大质量损失= 10%)。
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引用次数: 0
Early-stage corrosion behavior of amorphous Al2O3 coating on SIMP steel in static lead-bismuth eutectic 静态铅铋共晶中SIMP钢表面非晶Al2O3涂层的早期腐蚀行为
IF 3.2 2区 工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2025-12-13 DOI: 10.1016/j.jnucmat.2025.156380
Jiale Huang , Jintao Zhang , Chenfei Cui , Xueli Mao , Xiaodan Fei , Yang Wu , Guo Pu , Haoxuan Zhong , Sijie Liu , Fangfang Ge , Bingsheng Li
This study focused on the early-stage corrosion behavior of the Al2O3 coatings. Al2O3 coatings were deposited on SIMP steel substrates via magnetron sputtering. Subsequent corrosion experiments were conducted in oxygen-saturated lead-bismuth eutectic (LBE) at 500 °C for 300 h and 500 h, and 600 °C for 300 h, with complementary testing under an oxygen-controlled condition (10−6 wt.%) at 500 °C for 500 h. The coating exhibited an initial thickness increase after 300 h at 500 °C in oxygen-saturated LBE, followed by a decrease after 500 h. In contrast, under the oxygen-controlled condition, the coating thickness remained nearly unchanged throughout the 500 h exposure. This divergence is attributed to the initial formation and decomposition of PbAl2O4 in oxygen-saturated environment, whereas formation of PbAl2O4 was suppressed under oxygen-controlled condition. The coating’s maintained corrosion resistance despite phase changes confirms the efficacy of oxygen control and its promise for structural material applications.
本文主要研究了Al2O3涂层的早期腐蚀行为。采用磁控溅射技术在SIMP钢基体上沉积了Al2O3涂层。随后的腐蚀实验在饱和氧铅铋共晶(LBE)中进行,温度为500℃,分别为300 h和500 h, 600℃,300 h,并在500℃的氧气控制条件下(10 - 6 wt.%)进行500 h的补充测试。在饱和氧LBE中,涂层在500℃,温度为300 h后出现初始厚度增加,500 h后下降。涂层厚度在500 h的暴露过程中几乎保持不变。这种差异归因于PbAl2O4在氧饱和环境下的初始形成和分解,而在氧控制条件下PbAl2O4的形成受到抑制。尽管发生了相变,但涂层仍然保持了耐腐蚀性,这证实了氧控制的有效性及其在结构材料应用中的前景。
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引用次数: 0
Unveiling the origin of different fluorine-induced segregation properties of Cu and Cr on Ni-based alloy surfaces: Insights from DFT study 揭示镍基合金表面Cu和Cr不同氟致偏析性质的起源:来自DFT研究的见解
IF 3.2 2区 工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-02-01 Epub Date: 2025-12-10 DOI: 10.1016/j.jnucmat.2025.156370
Juntao Huang , Chunyan Yu , Jingting Luo , Yongwen Guo , Likai Guo , Jingchun Li , Yong Liu
Adsorbate-induced surface segregation is a critical behavior governing the alloy performance. In corrosive fluorine-rich environments, however, this phenomenon remains unclear. Herein, first-principles density functional theory (DFT) calculations were employed to investigate the fluorine-induced segregation of two representative alloying elements (Cu and Cr) on Ni-based alloy surfaces. An opposite effect was found that F adsorption can suppress Cu segregation while enhancing Cr segregation. Structural analysis revealed that lattice distortion alone is insufficient to account for the observed difference in segregation trends. Instead, surface electronic properties play a more dominant role. The Cr-F interaction features as strong orbital hybridization and localized charge transfer, favoring Cr segregation to the surface. Conversely, Cu shows weaker bonding with F, with partial electron transferred into adjacent Ni atoms. This indirectly results in enhanced Cu-Ni bonding along vertical direction and reduced surface stability, driving Cu to migrate into the subsurface layer. These findings unveil the atomic-level mechanisms of element-specific segregation behaviors under fluorine adsorption, and provide insights into the early-stage dealloying and corrosion processes of Ni-based alloys in fluorine-rich environments.
吸附物引起的表面偏析是控制合金性能的关键行为。然而,在腐蚀性富氟环境中,这种现象尚不清楚。本文采用第一性原理密度泛函理论(DFT)计算研究了两种具有代表性的合金元素(Cu和Cr)在ni基合金表面的氟致偏析。吸附F可以抑制Cu偏析,同时增强Cr偏析。结构分析表明,单靠晶格畸变不足以解释所观察到的偏析趋势差异。相反,表面电子性质起着更重要的作用。Cr- f相互作用表现为强轨道杂化和局域电荷转移,有利于Cr向表面偏析。相反,Cu与F的成键较弱,部分电子转移到相邻的Ni原子中。这间接导致Cu- ni沿垂直方向键合增强,表面稳定性降低,促使Cu向亚表层迁移。这些发现揭示了氟吸附下元素特异性偏析行为的原子水平机制,并为富氟环境下ni基合金的早期脱合金化和腐蚀过程提供了见解。
{"title":"Unveiling the origin of different fluorine-induced segregation properties of Cu and Cr on Ni-based alloy surfaces: Insights from DFT study","authors":"Juntao Huang ,&nbsp;Chunyan Yu ,&nbsp;Jingting Luo ,&nbsp;Yongwen Guo ,&nbsp;Likai Guo ,&nbsp;Jingchun Li ,&nbsp;Yong Liu","doi":"10.1016/j.jnucmat.2025.156370","DOIUrl":"10.1016/j.jnucmat.2025.156370","url":null,"abstract":"<div><div>Adsorbate-induced surface segregation is a critical behavior governing the alloy performance. In corrosive fluorine-rich environments, however, this phenomenon remains unclear. Herein, first-principles density functional theory (DFT) calculations were employed to investigate the fluorine-induced segregation of two representative alloying elements (Cu and Cr) on Ni-based alloy surfaces. An opposite effect was found that F adsorption can suppress Cu segregation while enhancing Cr segregation. Structural analysis revealed that lattice distortion alone is insufficient to account for the observed difference in segregation trends. Instead, surface electronic properties play a more dominant role. The Cr-F interaction features as strong orbital hybridization and localized charge transfer, favoring Cr segregation to the surface. Conversely, Cu shows weaker bonding with F, with partial electron transferred into adjacent Ni atoms. This indirectly results in enhanced Cu-Ni bonding along vertical direction and reduced surface stability, driving Cu to migrate into the subsurface layer. These findings unveil the atomic-level mechanisms of element-specific segregation behaviors under fluorine adsorption, and provide insights into the early-stage dealloying and corrosion processes of Ni-based alloys in fluorine-rich environments.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"620 ","pages":"Article 156370"},"PeriodicalIF":3.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145786933","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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Journal of Nuclear Materials
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