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The s-d interaction induced hydrogen trapping effect in α-U (130)/ twin boundary region

SURFACES AND INTERFACES 2025年 61卷

作者： Jin, Jingyuan Zhang, Yujuan Lv, Wenting zhao, xuwen Miao, Chengzhen Ji, Hefei Yang, Yu Univ Sci & Technol Beijing Sch Mat Sci & Engn Beijing 100083 Peoples R China Inst Appl Phys & Computat Math LCP Beijing 100088 Peoples R China China Acad Engn Phys Inst Mat Res Mianyang 621900 Peoples R China

Hydrogen embrittlement is a serious obstacle to the safe storage and practical application of metal uranium. In this work, the hydrogen solution characteristics in the (130)/[001] twin grain boundary region in alpha-U metal are studied by first-principles theoretical and electron backscatter diffraction experimental methods. Our results show that the solution energy of hydrogen atom is the lowest at the (130)/[001] twin boundary plane, and increases as the distance from the twin boundary expands. Hydrogen atoms need to overcome energy barriers to diffuse both along and vertical to the twin boundary plane, i.e., the H atoms are trapped at the interstitial sites in the twin boundary region. It is also found that the s-d interaction between H and U atoms has induced the hydrogen trapping effect. Furthermore, the existence of Nb atom notably lowers the hydrogen solution energy and deepens the hydrogen trap in the region of (130)/[001] twin boundary, which is attributed to the intensified s-d interaction between H and U/Nb atoms. These findings are expected to reveal the underlying mechanism of the microstructural evolution of H atoms in U and provide a theoretical guidance for enlightenment to mitigate or inhibit hydriding corrosion in U metal.

关键词： Hydrogen corrosion Uranium Grain boundary First-principles Electron backscatter diffraction

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Multisite synergistic interaction induced selective adsorption of CB5-Ti3C2T2 complex for strontium ion: A combined theoretical and experimental study

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JOURNAL OF HAZARDOUS MATERIALS 2025年 487卷 137288页

作者： Li, Sifan Zhang, Pengcheng Zhang, Yujuan Qiu, Kaikai Wang, Lin Lan, Jianhui Zhang, Yu zhao, xuwen Miao, Chengzhen Shi, Weiqun Univ Sci & Technol Beijing Sch Mat Sci & Engn Beijing 100083 Peoples R China Chinese Acad Sci Inst High Energy Phys Lab Nucl Energy Chem Beijing 100049 Peoples R China Shanghai Jiao Tong Univ Sch Nucl Sci & Engn Minist Educ Shanghai 200240 Peoples R China Shanghai Jiao Tong Univ Key Lab Nucl Power Syst & Equipment Minist Educ Shanghai 200240 Peoples R China

In this work, we use a well-defined water-soluble macrocyclic molecule cucurbit[5]uril (CB5) to modify 2D Ti3C2T2 MXene and assemble a novel high-performance adsorbent CB5-Ti3C2T2 for Sr ion by density functional theory and experimental methods. The structural stabilities of two distinct types of CB5-Ti3C2T2 (T = F, O and OH) complexes, i.e., CB5-Ti3C2T2(V) and CB5-Ti3C2T2(P) configurations are proved by binding energy and ab initio molecular dynamics (AIMD) simulations. Calculations of adsorption properties reveal that all the considered CB5-Ti3C2T2 complexes can act as efficient adsorbents for Sr ion, among which CB5-Ti3C2O2 complex possesses the best performance. The high affinity (the calculated adsorption energies < -7.6 eV) and selectivity of CB5-Ti3C2T2 complex for Sr ion are attributed to the synergistic effect between CB5 molecule and Ti3C2T2 MXene in the adsorption process, which arises from the multisite interactions of portal carbonyl groups of CB5 and surface functional groups of Ti3C2T2 towards Sr. Finally, CB5-Ti3C2T2 complex was successfully synthesized, and experimental results confirm its synergistic effect, good selectivity and high removal efficiency for Sr ions. In the treatment of strontium-containing wastewater with low concentrations, the distribution coefficient and decontamination factor of CB5-Ti3C2T2 for Sr were determined to be as high as 2.88 x 10(5) mL/g and 144.9, respectively, and the separation factor (SFSr/Ca) achieved a notable value of 67. 5. This work is expected to present a new strategy for the construction of high-performance MXene-based adsorbent for radionuclide elimination.

关键词： MXene Cucurbit[5]uril Adsorption Strontium First-principles simulation

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Electric-field based modulation of exchange bias effect in epitaxial oxide heterostructures

Electric-field based modulation of exchange bias effect in e...

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作者： zhao, xuwen The Hong Kong Polytechnic University

学位级别：博士

The control of magnetism by electrical means is of importance for both fundamental science and technological applications. Among these methods, electric-field regulation has motivated numerous explorations due to reduced power consumption in devices. Exchange bias (EB) effect has been widely used in commercial electronic devices like spin valve read heads and magnetic random access memories (MRAM). However, the underlying physical mechanism for EB is still not completely understood. Attempts of electric field tuning the EB have been made in the last few decades to explore the physical origins of EB and to functionalize EB- based devices. In this thesis, I studied electric-field based regulation of EB in antiferromagnetic La 0.35 Sr 0.65 MnO 3 (AF-LSMO)/ferromagnetic La 0.7 Sr 0.3 MnO 3 (FM-LSMO) bilayer structures and single-layer LaMnO 3 (LMO) films. Before investigating the electric-field based modulation of EB in AF-LSMO/FM-LSMO, the impact of AF layer growth temperature on the EB behaviour in AF-LSMO/FM-LSMO bilayers and low-voltage pulsing effect on FM-LSMO and AF-LSMO single layers were studied. It was demonstrated that the best modulation was obtained in AF-LSMO (15 nm)/FM-LSMO (5 nm) structure. The EB effect was suppressed by positive pulses but only slightly enhanced by negative pulses, suggesting a weak tunability of negative pulses. By analysing high angle annular dark field (HAADF) images and electron energy loss spectroscopy (EELS) for different gating states, oxygen vacancies in AF-LSMO layer created by +10 V pulses were proved to exist from the top surface to the interface area while -10 V pulses can only slightly deplete these oxygen vacancies at the top surface of AF- LSMO layer, which elaborated the strong and weak modulation of EB effect in AF-LSMO/FM- LSMO by positive and negative pulses, respectively. The final study focused on the regulation of EB in single-layer LMO epitaxial thin films via ionic liquid (IL) gating. It was demonstrated that +2

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耐事故核燃料UN抗氧化机制与性能增强的研究进展

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工程科学学报 2025年第4期47卷 682-696页

作者：张钰赵旭文张玉娟杨宇吕文婷刘晓光褚明福杨振亮许靖堃葛昌纯北京科技大学材料科学与工程学院北京100083 北京应用物理与计算数学研究所北京100088 中国工程物理研究院材料研究所绵阳621900

氮化铀具有高铀密度、高热导率和高熔点等优点,被认为是最有潜力的耐事故核燃料之一.尽管氮化铀在核能安全等方面展现出极高的应用价值,但高温抗氧化性能和腐蚀性能不佳是其作为候选耐事故核燃料亟需解决的问题.针对氮化铀基核燃料在堆... 详细信息

氮化铀具有高铀密度、高热导率和高熔点等优点,被认为是最有潜力的耐事故核燃料之一.尽管氮化铀在核能安全等方面展现出极高的应用价值,但高温抗氧化性能和腐蚀性能不佳是其作为候选耐事故核燃料亟需解决的问题.针对氮化铀基核燃料在堆内服役条件下的低抗氧化性能,本文总结了氮化铀在空气中的氧化反应过程和提升氮化铀核燃料抗氧化性能的方法,具体包括采用高耐腐蚀陶瓷烧结形成保护屏障、添加合适的金属元素合金化、表面涂层技术等方法.重点讨论了氮化铀与各种陶瓷抗氧化相包括二氧化铀,二硅化三铀和其他陶瓷抗氧化相烧结形成复合燃料的抗氧化性能.其中,氮化铀-二氧化铀型复合燃料相比于氮化铀在高温和高压蒸汽环境下具有更高的氧化起始温度,显示出较高的抗氧化性能.因此重点探索了氮化铀-二氧化铀型复合燃料成分和微观结构对抗氧化性能影响的微观机制以及改进措施.三氮化二铀相的生成在提高氮化铀-二氧化铀抗氧化性能方面起到关键作用,但其高温稳定性仍存在争议.另外,本文还归纳了当前氮化铀基新型燃料在抗氧化性能提升研究方面亟需解决的科学问题.

关键词：耐事故燃料氮化铀抗氧化性能二氧化铀三氮化二铀

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Bill of material consistency reconstruction method for complex products driven by digital twin

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INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY 2022年第1-2期120卷 185-202页

作者： Wang, Yunrui Ren, Wenzhe Zhang, Chuanwei zhao, xuwen Xian Univ Sci & Technol Sch Mech Engn Xian 710054 Shaanxi Peoples R China

Bill of material (BOM), as the core data in the complete life cycle management of complex products, is the primary data that supports the deep integration of intelligent and information technology of complex products. They are aiming at the characteristics of high complexity, solid dynamics, and many uncertain factors in the BOM reconstruction process of complex products. The digital twin technology is introduced into the BOM reconstruction process, and the BOM consistency reconstruction mechanism of complex products is constructed. The sequence process of BOM data flow is analyzed. The focus is on the reconstruction process of engineering BOM (EBOM), process BOM (PBOM), manufacturing BOM (MBOM), and maintenance BOM (WBOM) based on digital twin. The rationality of the constructed BOM is verified by establishing a virtual model, which promotes continuous optimization and improvement of the BOM. This paper also discusses the key technologies of data dynamic perception, digital threading, simulation modeling decoupling, and coupling in the process of BOM reconstruction. Finally, the feasibility of the proposed method is verified by combining the BOM reconstruction process of an enterprise bogie and the construction of the bogie twin system, which provides a reference for improving the accuracy, integrity, and consistency of the BOM reconstruction process of complex products.

关键词： Complex products Digital twin Consistency BOM reconstruction

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Theoretical prediction of electronic, mechanical, and thermodynamic properties of layered ternary compounds (UC) n M 3 C 2 (M=Si or Al;n=1,2) and two-dimensional U 2 C

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Nuclear Engineering and Technology 2025年第10期57卷

作者： Yaxian Shi Chengzhen Miao Yujuan Zhang Jianhui Lan xuwen zhao Changchun Ge Xinggang Li School of Materials Science and Engineering University of Science and Technology Beijing 100083 Beijing China Laboratory of Nuclear Energy Chemistry and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety Institute of High Energy Physics Chinese Academy of Sciences 100049 Beijing China Department of Materials Science and Engineering Southern University of Science and Technology (SUSTech) Shenzhen 518055 China

Following the 2011 Fukushima Daiichi nuclear catastrophe, there has been a significant surge in interest towards innovative materials capable of enhancing the safety, performance, and efficiency of nuclear reactors. This study introduces a new class of layered ternary compounds, specifically (UC) n Si 3 C 2 (n = 1,2), and derived two-dimensional (2D) U 2 C, discovered through first-principles calculations. We predict the electronic, mechanical, and thermodynamic properties of these compounds within the PBE and PBE + U frameworks, with a comparative analysis of the (UC) n Al 3 C 2 (n = 1,2) series. Our findings reveal that the USi 3 C 3 and U 2 Si 3 C 4 compounds exhibit mechanical and dynamic stabilities, suggesting their potential for experimental synthesis under specific conditions. These compounds demonstrate superior mechanical and thermal properties as nuclear fuels, including higher elastic moduli and improved ductility compared to (UC) n Al 3 C 2 compounds. The mechanical and dynamical stabilities of 2D U 2 C are confirmed, and the calculated thermal conductivity and mechanical properties position it as a promising candidate for high-performance nuclear fuel applications. We anticipate that the present work will bolster future experimental endeavors and help explore the practical applications of these novel materials in future nuclear systems.

关键词： Ternary layered carbides 2D U 2 C First-principle calculations Novel nuclear fuels

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An ultrastable sodium-ion battery anode enabled by carbon-coated porous NaTi2(PO4)3 olive-like nanospheres

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JOURNAL OF COLLOID AND INTERFACE SCIENCE 2023年第1期635卷 417-426页

作者： Man, Yuehua Sun, Jianlu zhao, xuwen Duan, Liping Fei, Yating Bao, Jianchun Mo, Xiangyin Zhou, Xiaosi Nanjing Normal Univ Sch Chem & Mat Sci Nanjing 210023 Peoples R China City Univ Hong Kong Dept Mat Sci & Engn Kowloon Hong Kong 999077 Peoples R China

NaTi2(PO4)3 (NTP) is a promising anode material for sodium-ion batteries (SIBs). It has drawn wide atten-tion because of its stable three-dimensional NASICON-type structure, proper redox potential, and large accommodation space for Na'. However, the inherent low electronic conductivity of the phosphate framework reduces its charge transfer kinetics, thus limiting its exploitation. Therefore, this paper pro-poses a material with carbon-coated porous NTP olive-like nanospheres (p-NTP@C) to tackle the issues above. Based on experimental data and theoretical calculations, the porous structure of the material is found to be able to provide more active sites and shorten the Na' diffusion distance. In addition, the car-bon coating can effectively improve the electron and Na' diffusion kinetics. As the anode material for SIBs, the p-NTP@C olive-like nanospheres exhibit a high reversible capacity (127.3 mAh g-1 at 0.1 C) and ultrastable cycling performance (84.8% capacity retention after 10,000 cycles at 5 C). Furthermore, the sodium-ion full cells, composed of p-NTP@C anode and Na3V2(PO4)2F3@carbon cathode, also deliver excellent performance (75.7% capacity retention after 1000 cycles at 1 C). In brief, this nanostructure design provides a viable approach for the future development of long-life and highly stable NASICON-type anode materials.(c) 2022 Elsevier Inc. All rights reserved.

关键词： NaTi2(PO4)3 Porous structure Carbon coating Anode Sodium-ion battery

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Explicit Solutions to the n-dimensional Semi-stationary Compressible Stokes Problem

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INTERNATIONAL JOURNAL OF THEORETICAL PHYSICS 2025年第2期64卷 1-11页

作者： Zhang, Lijun zhao, Qiong Huo, xuwen Khalique, Chaudry Masood Zhejiang Univ Sci & Technol Hangzhou 310023 Zhejiang Peoples R China Shandong Univ Sci & Technol Coll Math & Syst Sci Qingdao 266590 Shandong Peoples R China Zhejiang Scitech Univ Hangzhou Sch Comp Sci & Technol Zhejiang 3100018 Peoples R China North West Univ Fac Nat & Agr Sci Mat Sci Innovat & Modelling Res Focus Area Mafikeng Campus ZA-2735 Mmabatho South Africa

The n-dimensional semi-stationary compressible Stokes equations, established to model the dynamics of vortices in the Ginzburg-Landau theories in superconductivity, is a simplification of the isentropic compressible Navier-Stokes equations. This model equation can also be derived from the equations for the flows in compressible porous media in petroleum engineering or in compressible tissues. In this work, we investigate the n-dimensional semi-stationary compressible Stokes equations and obtain a family of explicit solutions in which the density does not change with space variables but decays to zero with time increasing exponentially, while the velocity is a quadratic polynomial of the space variables. It is worth pointing out that our results not only include the known results for n=2\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$n=2$$\end{document} and n=3\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$n=3$$\end{document} in Xue and Dong (Int. J. Theor. Phys. 63(6), 151 (2024)), but also present the explicit solutions to the semi-stationary compressible Stokes equations in arbitrary higher dimensional space.

关键词： Compressible fluids Semi-stationary compressible Stokes problem Explicit solutions

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A cohort of five cases with asymmetric conjoined twining and literature review

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PEDIATRIC SURGERY INTERNATIONAL 2022年第1期38卷 169-181页

作者： Zhi, Xiufang Hu, Bo zhao, xuwen Chen, Jing Gu, Chunyu Pu, Linjie Fang, Yulian Cai, Chunquan Tianjin Med Univ Grad Coll Tianjin 300070 Peoples R China Tianjin Univ Childrens Hosp Tianjin Childrens Hosp Tianjin 300134 Peoples R China Tianjin Childrens Hosp Dept Neonatal Surg Tianjin 300134 Peoples R China Tianjin Childrens Hosp Dept Radiol Tianjin 300134 Peoples R China Tianjin Pediat Res Inst Tianjin 300134 Peoples R China Tianjin Key Lab Birth Defects Prevent & Treatment Tianjin 300134 Peoples R China Tianjin Childrens Hosp Dept Neurosurg 238 Longyan Rd Tianjin 300134 Peoples R China

Purpose Asymmetric conjoined twining (ACT) is a form of conjoined twining which is a rare malformation of monochorionic monoamniotic twin pregnancy. Most publications were single case reports. We reported a cohort of five cases with ACT from a single tertiary medical center and reviewed the case reports of ACT over the last decade to enrich the clinical research of this disease and summarized the clinical features of the disease. Methods We reviewed five cases of ACT admitted in Tianjin Children's Hospital from 17 March, 2008, through 7 March 2017. The cohort was analysed from general information, imaging manifestations, separation surgery, histopathological findings, outcome and follow-up. We searched the English literatures on case reports of ACT over the past decade from the PubMed database and presented details about the clinical characteristics, treatment, and prognosis of all cases. Results There were four males and one female in our cohort. Among the five cases, two parasites were located in epigastrium, two in rachis, and one in retroperitoneum (fetus in fetu, FIF). All of the parasites were separated successfully by operation in five cases and were confirmed to be ACT by histopathology reports. Four patients made an uneventful recovery except for one case of wound infection. All of them were doing well in follow-up. In the literature review, we found 41 cases of exoparasitic heteropagus twining (EHT) and 63 cases of FIF. Conclusions ACT is very rare and usually diagnosed by prenatal ultrasonography (US). Computed tomography (CT) and magnetic resonance imaging (MRI) examinations are essential imaging examinations before separation surgery to delineate the anatomical relationship between the autosite and the parasite. In general, the separation surgery of ACT is less complicated and the prognosis is better compared with the symmetric conjoined twining (SCT).

关键词： Asymmetric conjoined twining Separation surgery Autosite Parasite

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Manganese-based virus-mimicking nanomedicine with triple immunomodulatory functions inhibits breast cancer brain metastasis

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BIOMATERIALS 2025年 320卷 123262-123262页

作者： zhao, Zhenhao Zhou, Jingyi Li, xuwen Zhang, Tongyu Tian, Zonghua Sun, Tao Jiang, Chen Fudan Univ Sch Pharm Dept Pharmaceut Minist EducKey Lab Smart Drug DeliveryState Key Shanghai 201203 Peoples R China MOE Frontiers Ctr Brain Sci Shanghai 201203 Peoples R China Fujian Med Univ Affiliated Hosp 1 Natl Reg Med Ctr Dept Digest Dis Binhai Campus Fuzhou 350212 Peoples R China

Hindered by the challenges of blood-brain barrier (BBB) hindrance, tumor heterogeneity and immunosuppressive microenvironment, patients with breast cancer brain metastasis have yet to benefit from current clinical treatments, experiencing instead a decline in quality of life due to radiochemotherapy. While virus-mimicking nanosystems (VMN) mimicking viral infection processes show promise in treating peripheral tumors, the inability to modulate the immunosuppressive microenvironment limits the efficacy against brain metastasis. Accordingly, a VMN-based triple immunomodulatory strategy is initially proposed, aiming to activate innate and adaptive immune responses and reverse the immunosuppressive microenvironment. Here, manganese-based virus-mimicking nanomedicine (Vir-HD@HM) with intratumoral drug enrichment is engineered. Vir-HD@HM can induce the immune response through the activation of cGAS-STING by mimicking the in vivo infection process of herpesviruses. Meanwhile, DNAzyme mimicking the genome can rescue the epigenetic silencing of PTEN with the assistance of Mn2+, thus ameliorating the immunosuppressive metastatic microenvironment and achieving synergistic sensitizing therapeutic efficacy. In vivo experiments substantiate the efficacy of VirHD@HM in recruiting NK cells and CD8+ T cells to metastatic foci, inhibiting Treg cells infiltration, and prolonging murine survival without adjunctive radiochemotherapy. This study demonstrates that Vir-HD@HM with triple immunomodulation offers an encouraging therapeutic option for patients with brain metastasis.

关键词： Breast cancer brain metastasis Virus-mimicking nanosystem Immune activation Immunosuppressive microenvironment regulation PTEN cGAS-STING

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