Journal of Nuclear Materials最新文献_第2页

Machine learning for microstructure synthesis in fusion materials: A physics-aware validation framework for tungsten plasma-facing components 融合材料微结构合成的机器学习：面向钨等离子体组件的物理感知验证框架

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

Journal of Nuclear Materials

Pub Date : 2026-03-01 Epub Date: 2026-01-20 DOI: 10.1016/j.jnucmat.2026.156473

R. Juneja , M. Wirtz , J.W. Coenen , J. Rapp , E.A. Unterberg

Fusion materials in magnetic fusion devices must tolerate extreme loading conditions. Tungsten remains the leading plasma-facing component (PFC) material, yet the microstructural variability governing its degradation under harsh conditions, including crack initiation, porosity evolution, and thermal fatigue, remains costly to characterize at scale. We developed a data-efficient generative workflow to synthesize realistic scanning electron microscopy (SEM) microstructures of tungsten for physics-aware data augmentation and rapid hypothesis testing under fusion-relevant environmental conditions. Starting from 3200 SEMs acquired from electron-beam (e-beam) heat flux exposure studies on tungsten, we tiled each image into fixed-field 256 × 256 grayscale patches and trained two models: a baseline model, conditional-GAN (c-GAN) and a style-based model, conditional StyleGAN2 with Adaptive Discriminator Augmentation (c-StyleGAN2-ADA). The latter adapts augmentation strength during training and is well suited to the small-data regime. Fidelity was assessed with a physics-aware validation suite: (i) image distributional similarity to real SEMs via Fréchet Inception Distance (FID) and Kernel Inception Distance (KID); (ii) microstructure realism via grain-size statistics derived from classical image analysis and comparison of grain-area statistics via Kolmogorov-Smirnov (KS) and Earth Mover’s Distance (EMD); and (iii) anti-memorization screening using nearest-neighbor searches with Learned Perceptual Image Patch Similarity (LPIPS). Notably, our trained c-StyleGAN2-ADA generator reproduced grain-size distributions that closely followed the real data while maintaining diversity and avoiding trivial copies, outperforming the c-GAN on both perceptual and physics-aware metrics. The approach yields physically plausible microstructures on demand and provides a basis to seed multi-scale degradation models, uncertainty analyses, and “virtual experiments” for PFC design when direct measurements are scarce.

磁聚变装置中的聚变材料必须能承受极端的载荷条件。钨仍然是主要的等离子体面向组件（PFC）材料，但在恶劣条件下，包括裂纹萌生、孔隙演化和热疲劳，控制其降解的微观结构可变性仍然是大规模表征的昂贵因素。我们开发了一个数据高效的生成工作流来合成真实的钨的扫描电子显微镜（SEM）微结构，用于物理感知数据增强和融合相关环境条件下的快速假设测试。从钨的电子束（e-beam）热通量暴露研究中获得的3200张sem开始，我们将每张图像平铺成固定场256 × 256的灰度块，并训练了两个模型：基线模型条件gan （c-GAN）和基于样式的模型条件StyleGAN2与自适应鉴别器增强（c-StyleGAN2-ADA）。后者适应训练期间的增强力量，非常适合小数据方案。使用物理感知验证套件评估保真度：(i)通过fr起始距离（FID）和内核起始距离（KID）评估图像与真实sem的分布相似性；（ii）通过经典图像分析得出的粒度统计数据以及通过Kolmogorov-Smirnov （KS）和Earth Mover’s Distance （EMD）获得的粒度统计数据的微观真实感；（iii）使用具有学习感知图像补丁相似度（LPIPS）的最近邻搜索进行反记忆筛选。值得注意的是，我们训练的c-StyleGAN2-ADA生成器在保持多样性和避免琐碎复制的同时，再现了与真实数据密切相关的粒度分布，在感知和物理感知指标上都优于c-GAN。该方法可以根据需要产生物理上合理的微观结构，并为种子多尺度退化模型、不确定性分析和PFC设计的“虚拟实验”提供了基础，当直接测量很少时。

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引用次数: 0

Corrosion mechanism of Ni-Cr alloy in boiling fluorine-containing nitric acid: Effect of chromium content Ni-Cr合金在沸腾含氟硝酸中的腐蚀机理：铬含量的影响

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

Journal of Nuclear Materials

Pub Date : 2026-03-01 Epub Date: 2026-01-17 DOI: 10.1016/j.jnucmat.2026.156466

Xuanning Ma , Zilin Gao , Junhao Xu , Zhongdi Yu , Huan Li , Lianwen Wang , Jianping Xu

The effect of chromium content on corrosion kinetics of nickel-based alloys was investigated using full-immersion tests and potentiodynamic polarization. Results demonstrate that increasing chromium (Cr) content reduces corrosion rates while shifting surface morphology from uniform to localized corrosion. XPS and EBSD analyses reveal that elevated Cr promotes duplex structure formation, generating porous Cr₂O₃ phases at phase boundaries. Fluoride ions (F⁻) penetrate along grain boundaries, inducing intergranular corrosion by preferential dissolution of Cr. Furthermore, Pourbaix diagrams thermodynamically confirm F⁻-accelerated dissolution of Cr/Ni oxides in acidic environments, exacerbating alloy corrosion.

采用全浸试验和动电位极化法研究了铬含量对镍基合金腐蚀动力学的影响。结果表明，铬含量的增加降低了腐蚀速率，使表面形貌从均匀腐蚀转变为局部腐蚀。XPS和EBSD分析表明，Cr的升高促进了双相结构的形成，在相界处形成了多孔的Cr₂O₃相。氟离子（F -）沿着晶界渗透，通过优先溶解Cr而引起晶间腐蚀。此外，Pourbaix图的热力学证实了F -加速了酸性环境中Cr/Ni氧化物的溶解，加剧了合金的腐蚀。

引用次数: 0

A deep learning interatomic potential model for the generation and evolution mechanisms of irradiation defects in yttrium hydride 氢化钇辐照缺陷产生与演化机制的深度学习原子间势模型

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

Journal of Nuclear Materials

Pub Date : 2026-03-01 Epub Date: 2026-01-06 DOI: 10.1016/j.jnucmat.2026.156439

Xi Wang , Meng Tang , Biao Xu , Ji-Jung Kai , Wangyu Hu , Huiqiu Deng

Yttrium hydride (YH₂) serves as a critical high-temperature moderator in advanced reactors, yet its performance under irradiation remains poorly understood. We have developed a high-accuracy deep potential for YH₂ with short-range corrections and validated its reliability in describing defect properties. Using this potential, we carried out threshold displacement energy calculations, which represent a critical irradiation parameter, together with cascade collision simulations. Our results reveal a pronounced elemental disparity in threshold displacement energy, with hydrogen exhibiting a mean value of 5.21 eV compared to 20.86 eV for yttrium, indicating significantly greater susceptibility to displacement. Defect formation probability calculations confirm that hydrogen dominates in initial damage production. Although large scale cascade simulations show complex damage evolution with substantial defect recombination during thermal spike quenching, persistent hydrogen vacancies constitute the majority of residual damage. The higher recovery rate of Y vacancies (∼80%) versus H vacancies (∼70%) reflects different recombination kinetics arising from the contrasting mobilities and lattice environments of Y (on fcc lattice sites) and H (on interstitial sites). These findings provide atomic scale insights into radiation damage behavior in YH₂, highlighting the critical role of H vacancy accumulation in long-term degradation of nuclear moderator materials.

氢化钇（YH2）在先进反应堆中是一种关键的高温慢化剂，但其在辐照下的性能尚不清楚。我们开发了具有短程校正的YH2的高精度深电位，并验证了其在描述缺陷特性方面的可靠性。利用这个势，我们进行了阈值位移能量计算，它代表了一个关键的辐照参数，并进行了级联碰撞模拟。我们的研究结果揭示了在阈值位移能上的明显元素差异，氢的平均值为5.21 eV，而钇的平均值为20.86 eV，这表明氢对位移的敏感性明显更高。缺陷形成概率计算证实氢在初始损伤产生中占主导地位。大尺度叶栅模拟显示，在热刺淬火过程中，损伤演化过程复杂，存在大量缺陷复合，但残余损伤主要是持续的氢空位。Y空位的回收率（~ 80%）高于H空位的回收率（~ 70%），这反映了Y（在fcc点位上）和H（在间隙点位上）不同的迁移率和晶格环境所引起的不同的重组动力学。这些发现为YH2的辐射损伤行为提供了原子尺度上的见解，突出了H空位积累在核慢化材料长期降解中的关键作用。

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引用次数: 0

Molecular dynamics simulations of the influence of hydrogen clusters on hydrogen isotope exchange for tritium removal in tungsten vacancy 氢团簇对氢同位素交换对钨空位除氚影响的分子动力学模拟

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

Journal of Nuclear Materials

Pub Date : 2026-03-01 Epub Date: 2025-12-25 DOI: 10.1016/j.jnucmat.2025.156403

Tao Zhang , Qihang Liu , Yi-Lang Mai , Ya-Wen Li , Benxian Song , Hao Wang , Xiao-Chun Li , Fei Sun , Hai-Shan Zhou

The retention of tritium (T) in plasma-facing materials significantly impacts the operational lifespan and safety of fusion reactors. Hydrogen isotope (HI) exchange offers a viable strategy for T removal in such reactors. While hydrogen (H) clusters are known to influence HI exchange behavior, the specific mechanisms and patterns of their effects remain unclear. In this study, we employed extended nanosecond-scale molecular dynamics (MD) simulations to investigate the influence of temperature, H concentration, and vacancy concentration on the formation of H clusters and subsequent HI exchange in tungsten (W). Our results indicate that increasing the temperature consistently enhances the rate of T removal. As the H concentration rises, H evolves from isolated atoms into rod-shaped clusters along the {100} and {110} crystal plane families, and further expands into platelet-like structures. During the isolated atom stage, the T removal rate continues to increase. However, in the platelet-like cluster stage, the removal efficiency initially rises and then declines. Additionally, high vacancy concentrations promote the widening of the isolated H atom stage. These findings provide valuable insights for optimizing T removal parameters in fusion reactors.

氚(T)在等离子体表面材料中的滞留对核聚变反应堆的运行寿命和安全性有重要影响。氢同位素（HI）交换为此类反应器的脱T提供了一种可行的策略。虽然已知氢(H)团簇影响HI交换行为，但其作用的具体机制和模式尚不清楚。在这项研究中，我们采用扩展纳秒尺度的分子动力学（MD）模拟来研究温度、H浓度和空位浓度对钨(W)中H簇的形成和随后的HI交换的影响。我们的研究结果表明，持续提高温度可以提高T的去除率。随着H浓度的升高，H从孤立的原子演变成沿{100}和{110}晶面族的棒状团簇，并进一步扩展成血小板状结构。在分离原子阶段，T的去除率继续增加。然而，在血小板样簇阶段，去除效率先上升后下降。此外，高空位浓度促进了孤立氢原子阶段的加宽。这些发现为优化核聚变反应器中的T去除参数提供了有价值的见解。

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引用次数: 0

Interfacial dislocation engineering in copper-graphene composites: Atomic insights into enhanced radiation resistance 铜-石墨烯复合材料的界面位错工程：增强抗辐射性的原子见解

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

Journal of Nuclear Materials

Pub Date : 2026-03-01 Epub Date: 2025-12-29 DOI: 10.1016/j.jnucmat.2025.156423

Qi Zhang, Zhuoxin Yan, Zhe Yan, Boan Zhong, Mingyu Gong, Yue Liu, Tongxiang Fan

Copper (Cu)-based materials suffer from performance degradation due to the accumulation of radiation-induced defects, limiting their application in high-radiation environments. The van der Waals (vdW) type interface formed by introducing graphene (Gr) into Cu-based materials is expected to address the challenge of modifying dislocation characteristics in metallic interface engineering. However, specific methods to modify the interface and their impacts on radiation resistance still need further investigation and quantification. Here, we investigate the interfacial vdW dislocation in Cu/Gr composites, in order to enhance radiation resistance via atomic simulations. The results reveal that increasing Gr rotation angle can lead to a rise in the interfacial dislocation density, while increasing Gr thickness broadens dislocation core width. Quantitative analysis reveals the optimal structural parameters: a critical 15° rotation angle and 4-layer thickness of Gr correspond to point defects reductions of up to 19.5 % and 35.6 %, respectively, compared to the unmodified interface. These findings are crucial for understanding and designing new vdW/metal composites with enhanced radiation resistance.

由于辐射缺陷的积累，铜基材料的性能会下降，限制了其在高辐射环境中的应用。将石墨烯（Gr）引入cu基材料形成的范德华（vdW）型界面有望解决金属界面工程中改变位错特征的挑战。然而，具体的界面修饰方法及其对抗辐射性能的影响还需要进一步的研究和量化。本文通过原子模拟研究了Cu/Gr复合材料中界面vdW位错，以提高其抗辐射能力。结果表明，增加Gr旋转角度可导致界面位错密度增大，而增加Gr厚度可使位错芯宽度变宽。定量分析表明，优化后的结构参数为临界15°旋转角度和4层Gr厚度，与未改性界面相比，点缺陷分别减少了19.5%和35.6%。这些发现对于理解和设计具有增强抗辐射性能的新型vdW/金属复合材料至关重要。

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引用次数: 0

Understanding the structural and morphological effects of synthesis route on NpO2 了解合成路线对NpO2的结构和形态影响

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

Journal of Nuclear Materials

Pub Date : 2026-03-01 Epub Date: 2026-01-13 DOI: 10.1016/j.jnucmat.2026.156460

Sara E. Gilson , Kathryn M. Lawson , Thomas Dyke , Kayron Rogers , Tamara Keever , Andrew Miskowiec , Tyler L. Spano

The availability of actinide standard materials for use in nuclear safeguard applications is critical, as is thorough characterization thereof. Although accurate trace element compositions and isotopic considerations are paramount for deployment of reference standards, structural characterization is also essential towards accurately describing the chemical form and potential matrix effects in candidate materials. To this end, samples of NpO₂ were synthesized via a direct denitration (DD) method and probed with powder X-ray diffraction (PXRD), Raman spectroscopy, and scanning electron microscopy (SEM) for structural and morphological characterization and comparison with NpO₂ materials produced via modified direct denitration (MDD). PXRD confirmed the bulk identity of NpO₂, and no additional phases were identified using this method. Analysis of Raman data collected using a 532 nm excitation wavelength indicates that samples are mostly phase pure; however, some variability in spectral features is observed. Analysis of additional spectroscopic data collected with a 785 nm excitation wavelength revealed variability in the relative intensity of spectral features. Raman spectroscopy indicates that the sample is primarily NpO₂; however, additional signals indicate possible structural disorder, oxidized species, or potential contributions from other Np phases. To further investigate the possibility of additional phase contributions within the sample of NpO₂, Raman spectroscopic mapping was employed to examine the homogeneity of the sample produced via DD. From this analysis, we determined that despite variability in the intensity of Raman-active vibrational modes, consistent spectra are obtained throughout the area of the sample investigated. SEM images show aggregates with variable sizes and shapes, with rounded, primary particles possessing an average diameter of approximately 100 nm. Comparison of the results of these multimodal analyses to the literature indicates that the crystal chemical, spectroscopic, and microstructural properties of NpO₂ vary based on synthesis method, even if X-ray diffraction data indicate that the bulk phase is NpO₂.

核保障应用中使用的锕系元素标准材料的可用性至关重要，对其进行彻底的表征也是至关重要的。虽然精确的微量元素组成和同位素考虑对于标准品的部署至关重要，但结构表征对于准确描述候选材料的化学形式和潜在的基质效应也至关重要。为此，采用直接脱硝法（DD）合成了NpO2样品，并用粉末x射线衍射（PXRD）、拉曼光谱（Raman spectroscopy）和扫描电镜（SEM）对样品进行了结构和形态表征，并与改性直接脱硝法（MDD）制备的NpO2材料进行了比较。PXRD证实了NpO2的本体特性，并且没有发现其他相。利用532 nm激发波长采集的拉曼数据分析表明，样品大部分是相纯的；然而，在光谱特征上观察到一些变化。在785 nm激发波长下收集的额外光谱数据分析揭示了光谱特征相对强度的可变性。拉曼光谱分析表明样品主要为NpO2；然而，其他信号表明可能的结构紊乱，氧化物质或其他Np相的潜在贡献。为了进一步研究NpO2样品中额外相位贡献的可能性，采用拉曼光谱映射来检查通过DD生产的样品的均匀性。从这个分析中，我们确定，尽管拉曼主动振动模式的强度存在变化，但在所调查的样品区域内获得了一致的光谱。扫描电镜图像显示了不同大小和形状的聚集体，圆形的初级颗粒平均直径约为100纳米。将这些多模态分析结果与文献的比较表明，即使x射线衍射数据表明体相是NpO2， NpO2的晶体化学、光谱和微观结构性质也会因合成方法的不同而变化。

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引用次数: 0

Interfacial microstructure and adhesion evaluation of pre-oxidized alumina scales on FeCrAl ODS alloy under ion irradiation 离子辐照下feral ODS合金表面预氧化氧化氧化膜的界面微观结构及附着力评价

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

Journal of Nuclear Materials

Pub Date : 2026-03-01 Epub Date: 2026-01-15 DOI: 10.1016/j.jnucmat.2026.156464

Hao Yu , Diancheng Geng , Minha Park , Yasuyuki Ogino , Naoko Oono-Hori , Koji Inoue , Sosuke Kondo , Ryuta Kasada , Shigeharu Ukai

Zr-added FeCrAl oxide-dispersion-strengthened (ODS) alloys have been developed as promising candidates for accident-tolerant fuel claddings, which can spontaneously form protective alumina scales at elevated temperatures and provide excellent oxidation resistance in harsh nuclear environments. To clarify the effect of irradiation on scale adhesion, alumina scales were pre-formed on FeCrAl ODS alloy via oxidation at 1000 °C and subsequently irradiated with 6.4 MeV Fe³⁺ ions at 500 °C at the Dual-Beam Facility for Energy Science and Technology, Kyoto University. Irradiation-induced segregation of reactive elements (REs), including Zr and Y, together with Ti/TiC precipitation at the grain-boundary triple junctions (GBTJs) of the alumina–alloy interface, was confirmed via scanning transmission electron microscopy. Atom probe tomography analysis further revealed irradiation-induced depletion of Ti, Zr, and Y, accompanied by Si impurity segregation at the oxide/alloy interface. The adhesion strength of the alumina scales before and after irradiation was quantitatively evaluated via micro double-notched shear compression tests, which indicated a slight increase in the interfacial adhesion strength after irradiation. This study suggests that the segregation of Ti/TiC and REs at the interfacial GBTJs under Fe-ion irradiation enhances the anchoring effect and improves the interfacial adhesion strength by promoting mechanical interlocking.

添加zr的FeCrAl氧化物弥散增强（ODS）合金已成为耐事故燃料包壳的有希望的候选材料，它可以在高温下自发形成保护性氧化铝鳞片，并在恶劣的核环境中提供优异的抗氧化性。为了阐明辐照对鳞片粘附的影响，在京都大学能源科学与技术双光束设施中，通过1000℃氧化在FeCrAl ODS合金上预形成氧化铝鳞片，随后用6.4 MeV的Fe +离子在500℃下照射。通过扫描透射电镜证实了辐照诱导的活性元素（包括Zr和Y）偏析以及Ti/TiC在铝合金界面晶界三重结（GBTJs）的析出。原子探针层析分析进一步揭示了辐照引起的Ti， Zr和Y的耗尽，并伴有Si杂质在氧化物/合金界面的偏析。通过微双缺口剪切压缩试验定量评价辐照前后氧化铝鳞片的粘附强度，辐照后界面粘附强度略有增加。本研究表明，fe离子辐照下，Ti/TiC和REs在GBTJs界面处的偏析通过促进机械联锁，增强了锚定效应，提高了界面粘附强度。

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引用次数: 0

Effects of ZrN coating and heat treatment on U-Mo dispersion fuel systems under irradiation ZrN涂层和热处理对辐照下铀钼分散燃料系统的影响

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

Journal of Nuclear Materials

Pub Date : 2026-03-01 Epub Date: 2025-12-24 DOI: 10.1016/j.jnucmat.2025.156412

Jaewoo Park, Daniele Salvato, Adam B. Robinson, William A. Hanson, Jan-Fong Jue, Tammy L. Trowbridge, Jeffrey J. Giglio

The stability of U-Mo fuel particles embedded in an Al matrix under irradiation can be enhanced through ZrN coatings and/or heat treatment. The present study investigates the irradiation behavior of fuel plates containing U-Mo fuel particles fabricated under various heat-treatment conditions and ZrN coating thicknesses. Different fission densities were also applied to each fuel plate to evaluate the effects of these variables.

Results indicate that higher fission densities lead to more grain recrystallization and high burnup structure (HBS) development in the fuel particles. Heat treatment was found to mitigate the accumulation of fission gas bubbles in fuel particles at low fission densities by coarsening their grains. Fuel particles with ZrN coatings of a 1.2 μm thickness or above exhibited reduced formation of U-Mo/Al interaction layers, suggesting the existence of a critical ZrN coating thickness that minimizes the development of these layers.

Fission gas bubbles were predominantly observed at grain boundaries of U-Mo fuel particles irradiated at low fission densities. Subgrain boundaries, which appeared to originate from the original grain boundaries containing fission gas bubbles or HBSs, were also observed, indicating the early stage of HBS propagation in the fuel particles.

通过ZrN涂层和/或热处理，可以增强嵌入Al基体中的U-Mo燃料颗粒在辐照下的稳定性。本文研究了不同热处理条件和ZrN涂层厚度下含铀钼燃料颗粒燃料板的辐照行为。不同的裂变密度也应用于每个燃料板，以评估这些变量的影响。结果表明，较高的裂变密度导致燃料颗粒中的晶粒再结晶和高燃耗结构（HBS）的发展。在低裂变密度的燃料颗粒中，热处理可以通过使颗粒粗化来减轻裂变气泡的积聚。当ZrN涂层厚度为1.2 μm或以上时，燃料颗粒中U-Mo/Al相互作用层的形成减少，这表明存在一个临界ZrN涂层厚度，使这些相互作用层的形成最小化。在低裂变密度辐照下，铀钼燃料颗粒的晶界处主要观察到裂变气泡。亚晶界似乎起源于含有裂变气泡或HBS的原始晶界，这表明HBS在燃料颗粒中传播的早期阶段。

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引用次数: 0

Effect of Mo/Nb addition on recrystallization behavior and high temperature mechanical properties of FeCrAl alloy tubes Mo/Nb添加对FeCrAl合金管的再结晶行为和高温力学性能的影响

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

Journal of Nuclear Materials

Pub Date : 2026-03-01 Epub Date: 2026-01-02 DOI: 10.1016/j.jnucmat.2026.156435

Zhe Liu , Zhihao Wang , Ding Zuo , Wenbo Liu , Huiqun Liu , Ruiqian Zhang

The microstructure and high temperature mechanical properties of annealed FeCrAl-Mo/Nb alloy were studied in this paper. The effects of alloying elements Mo and Nb on the microstructure, recrystallization behavior and mechanical properties of FeCrAl alloy were systematically analyzed, and the mechanism was discussed. The results show that the recrystallization behavior of FeCrAl alloy with high Mo content is significantly delayed because more solid solution atoms hinder the dislocation movement. The recrystallization behavior of FeCrAl-2Mo0.65Nb alloy is promoted by the particles stimulated recrystallization nucleation due to the existence of Laves phase at the initial stage of recrystallization. At the later stage of recrystallization, the recrystallized grains of this alloy are not easy to grow due to the pinning effect of Laves phase on the grain boundary, and the average grain size of fully recrystallized grains is small, which is 6.51 μm. The main recrystallization mechanism of FeCrAl alloy is strain induced grain boundary migration nucleation and growth. The addition of Mo and Nb has no obvious effect on the recrystallization texture type of FeCrAl alloy, but it would form different maximum texture strength. And the room temperature hardness of the alloy is improved by solution strengthening and second phase strengthening, respectively. The contribution of Laves phase to the high temperature strength of FeCrAl alloy is limited. The FeCrAl-2Mo0.65Nb alloy with partially recrystallized microstructure shows relatively good strength and ductility at 600 °C. Due to the existence of high-density dislocations and Laves phase, the alloy has relatively large displacement and deceleration creep time at 400 °C.

研究了退火后的feral - mo /Nb合金的显微组织和高温力学性能。系统分析了合金元素Mo和Nb对FeCrAl合金组织、再结晶行为和力学性能的影响，并探讨了其作用机理。结果表明，高Mo含量的FeCrAl合金的再结晶行为明显延迟，因为更多的固溶体原子阻碍了位错的移动。FeCrAl-2Mo0.65Nb合金的再结晶行为是由再结晶初期Laves相的存在引起的颗粒激发的再结晶成核促进的。在再结晶后期，由于Laves相在晶界上的钉钉作用，合金的再结晶晶粒不易长大，完全再结晶晶粒的平均晶粒尺寸较小，为6.51 μm。FeCrAl合金的再结晶机制主要是应变诱导晶界迁移、形核和长大。Mo和Nb的加入对FeCrAl合金的再结晶织构类型没有明显影响，但会形成不同的最大织构强度。通过固溶强化和第二相强化分别提高了合金的室温硬度。Laves相对FeCrAl合金高温强度的贡献是有限的。部分再结晶组织的feral - 2mo0.65 nb合金在600℃时表现出较好的强度和塑性。由于高密度位错和Laves相的存在，合金在400℃时具有较大的位移和减速蠕变时间。

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引用次数: 0

Development of a neural network potential for osmium enables irradiation damage simulations 一个神经网络的发展潜力的锇使辐射损伤模拟

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

Journal of Nuclear Materials

Pub Date : 2026-03-01 Epub Date: 2025-12-30 DOI: 10.1016/j.jnucmat.2025.156424

Yu Wang , Heng Chen , Rui Su , Bin Xu , Rulong Zhou , Dongdong Li , Yu-Wei You , Pengfei Guan , Changsong Liu

This work develops a high-accuracy artificial neural network (ANN) potential for osmium (Os) to enable large-scale irradiation damage simulations in fusion materials. The potential employs spherical harmonic-Chebyshev polynomial descriptors within a Behler-Parrinello neural network architecture, trained on an extensive dataset generated via density functional theory and ab initio molecular dynamics. Comprehensive validations demonstrate excellent agreement with reference calculations and experimental data across multiple properties: lattice constants of diverse crystal structures, elastic constants for hexagonal close-packed Os, dimer interactions, and defect formation energies (vacancies, interstitials, surfaces). The ANN potential accurately reproduces key behaviors under extreme conditions, including melting characteristics, sputtering thresholds, and primary knock-on atom collision cascades. Simulations reveal defect evolution and clustering during radiation events. This transferable potential provides a critical computational tool for investigating Os precipitation effects on tritium retention and irradiation hardening in tungsten-based plasma-facing materials for fusion reactors.

这项工作为锇（Os）开发了一个高精度的人工神经网络（ANN）潜力，使聚变材料中的大规模辐射损伤模拟成为可能。该系统在Behler-Parrinello神经网络架构中使用球面谐波-切比雪夫多项式描述符，并在密度泛函理论和从头算分子动力学生成的广泛数据集上进行训练。综合验证证明了与参考计算和实验数据在多个性质上的良好一致性：不同晶体结构的晶格常数，六边形紧密排列的o的弹性常数，二聚体相互作用和缺陷形成能量（空位，间隙，表面）。人工神经网络电位精确地再现了极端条件下的关键行为，包括熔化特征、溅射阈值和初级原子碰撞级联。模拟结果揭示了辐射过程中缺陷的演化和聚类。这种可转移电位为研究聚变反应堆用钨基等离子体材料中Os沉淀对氚保留和辐照硬化的影响提供了一个重要的计算工具。

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引用次数: 0