Journal of Nuclear Materials最新文献

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High-resolution characterization of ceramic-metal interface of TiN coating on ferritic-steels for nuclear application 核用铁素体钢TiN涂层陶瓷-金属界面的高分辨率表征
IF 3.2 2区 工程技术
Journal of Nuclear Materials Pub Date : 2026-02-01 Epub Date: 2025-12-23 DOI: 10.1016/j.jnucmat.2025.156404
Yuhan Li , Chao Jiang , Tiankai Yao , Haiyan Wang , Jian Gan
{"title":"High-resolution characterization of ceramic-metal interface of TiN coating on ferritic-steels for nuclear application","authors":"Yuhan Li ,&nbsp;Chao Jiang ,&nbsp;Tiankai Yao ,&nbsp;Haiyan Wang ,&nbsp;Jian Gan","doi":"10.1016/j.jnucmat.2025.156404","DOIUrl":"10.1016/j.jnucmat.2025.156404","url":null,"abstract":"<div><div>Advanced fuel cladding is critical for fast reactors<strong>,</strong> offering sufficient thermal conductivity, mechanical and dimensional stability and radiation tolerance of the cladding base material<strong>.</strong> Additionally<strong>,</strong> it must provide corrosion resistance and high temperature coolant compatibility on the cladding outer surface, as well as chemical stability on the cladding inner wall against fuel cladding chemical interaction (FCCI). TiN ceramic coating has been considered an effective diffusion barrier for inner and outer cladding-walls for enhanced performance. The TiN-metal interface microstructure and chemistry play a critical role in coating bond strength and integrity under harsh conditions. High-resolution transmission electron microscopy characterization of ceramic-metal interface at atomic resolution in unirradiated, irradiated and thermal cycled conditions were performed. The interface remained intact after irradiation up to 200 dpa or thermal cycling five times up to 550 °C. This work discusses the potential impact of these results on coating performance and design for advanced claddings.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"621 ","pages":"Article 156404"},"PeriodicalIF":3.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838044","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
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
Journal of Nuclear Materials 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
{"title":"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","authors":"Jing Chen ,&nbsp;Wanting Chen ,&nbsp;Gaoyong Lin ,&nbsp;Gang Wang ,&nbsp;Mingzhu Li ,&nbsp;Rafi Ullah ,&nbsp;Ruiqian Zhang ,&nbsp;Huiqun Liu","doi":"10.1016/j.jnucmat.2025.156382","DOIUrl":"10.1016/j.jnucmat.2025.156382","url":null,"abstract":"<div><div>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. 〈<em>c</em> + <em>a</em>〉 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.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"621 ","pages":"Article 156382"},"PeriodicalIF":3.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838102","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
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
Journal of Nuclear Materials Pub Date : 2026-02-01 Epub Date: 2025-12-04 DOI: 10.1016/j.jnucmat.2025.156347
Sayani Mitra , S. Abhaya , R. Rajaraman
{"title":"First-principles calculations of positron annihilation parameters of fully-relaxed vacancies and vacancy-solute complexes in vanadium","authors":"Sayani Mitra ,&nbsp;S. Abhaya ,&nbsp;R. Rajaraman","doi":"10.1016/j.jnucmat.2025.156347","DOIUrl":"10.1016/j.jnucmat.2025.156347","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"621 ","pages":"Article 156347"},"PeriodicalIF":3.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838104","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
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
Journal of Nuclear Materials 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
{"title":"Influence of Al layer thickness on the oxidation behavior of CrAl nano-multilayer coatings on Zircaloy-4 in 1200 °C steam","authors":"Tao Wang,&nbsp;Zhixu Liu,&nbsp;Caixia Wang,&nbsp;Shouming Yu,&nbsp;Guojun Zhang","doi":"10.1016/j.jnucmat.2025.156340","DOIUrl":"10.1016/j.jnucmat.2025.156340","url":null,"abstract":"<div><div>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-Al<sub>2</sub>O<sub>3</sub> 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 Al<sub>2</sub>O<sub>3</sub> 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.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"621 ","pages":"Article 156340"},"PeriodicalIF":3.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145799405","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
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
Journal of Nuclear Materials 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
{"title":"Poisitron annihilation study on corrosion-incudced defects in UNS N10003 alloy exposed to tellurium-containing FLiNaK salt","authors":"Hongxia Xu ,&nbsp;Bin Leng ,&nbsp;Qi Liu ,&nbsp;Wei Xu ,&nbsp;Jiandang Liu ,&nbsp;Bangjiao Ye ,&nbsp;Hefei Huang ,&nbsp;Xingtai Zhou ,&nbsp;Run Ye","doi":"10.1016/j.jnucmat.2025.156377","DOIUrl":"10.1016/j.jnucmat.2025.156377","url":null,"abstract":"<div><div>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 M<sub>6</sub>C 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.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"621 ","pages":"Article 156377"},"PeriodicalIF":3.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145789294","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
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
Journal of Nuclear Materials 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
{"title":"First experimental determination of the low-temperature isothermal section of the Zr-Nb-Cr ternary system at 1073 K","authors":"Wen-bo Wang ,&nbsp;Kang Wang ,&nbsp;Wenfang Li ,&nbsp;Jun Du","doi":"10.1016/j.jnucmat.2025.156367","DOIUrl":"10.1016/j.jnucmat.2025.156367","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"621 ","pages":"Article 156367"},"PeriodicalIF":3.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838045","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
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
Journal of Nuclear Materials 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
{"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
Journal of Nuclear Materials Pub Date : 2026-02-01 Epub Date: 2025-12-11 DOI: 10.1016/j.jnucmat.2025.156376
Austin C. Matthews, William E. Windes
{"title":"Physical and thermal property changes under uniform oxidation in nuclear graphite","authors":"Austin C. Matthews,&nbsp;William E. Windes","doi":"10.1016/j.jnucmat.2025.156376","DOIUrl":"10.1016/j.jnucmat.2025.156376","url":null,"abstract":"<div><div>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 %).</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"621 ","pages":"Article 156376"},"PeriodicalIF":3.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145789375","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
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
Journal of Nuclear Materials 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
{"title":"Early-stage corrosion behavior of amorphous Al2O3 coating on SIMP steel in static lead-bismuth eutectic","authors":"Jiale Huang ,&nbsp;Jintao Zhang ,&nbsp;Chenfei Cui ,&nbsp;Xueli Mao ,&nbsp;Xiaodan Fei ,&nbsp;Yang Wu ,&nbsp;Guo Pu ,&nbsp;Haoxuan Zhong ,&nbsp;Sijie Liu ,&nbsp;Fangfang Ge ,&nbsp;Bingsheng Li","doi":"10.1016/j.jnucmat.2025.156380","DOIUrl":"10.1016/j.jnucmat.2025.156380","url":null,"abstract":"<div><div>This study focused on the early-stage corrosion behavior of the Al<sub>2</sub>O<sub>3</sub> coatings. Al<sub>2</sub>O<sub>3</sub> 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<sup>−6</sup> 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 PbAl<sub>2</sub>O<sub>4</sub> in oxygen-saturated environment, whereas formation of PbAl<sub>2</sub>O<sub>4</sub> 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.</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"621 ","pages":"Article 156380"},"PeriodicalIF":3.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145754016","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
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
Journal of Nuclear Materials 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
{"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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