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Effect of order–disorder transition on thermodynamic and electronic properties of σ and χ phases in W–Re alloy: the first-principles calculation

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Tungsten 2025年第1期7卷 195-213页

作者： Zhi-Peng Zhu Dian Jia William Yi Wang Jun-Lei Yin Xing-Yu Gao Shu-Feng Yang Hai-Feng Song Jin-Shan Li state key laboratory of Solidification processing Northwestern Polytechnical University laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics School of Metallurgical and Ecological Engineering University of Science and Technology Beijing

The Tungsten-Rhenium(W-Re) alloys,celebrated for their high melting point,strength at elevated temperatures,electrical resistivity,and radiation resistance,have been widely utilized in high-temperature components,aerospace,electronics,and nuclear *** constituents of the topologically close-packed(TCP) phases,the sigma phase(σ) and chi phase(χ) formed within W-Re alloys wield considerable influence on the mechanical properties and the stability of the *** calculations were utilized in the present work to explore the structural,thermodynamic,and electronic properties of both ordered and disordered configurations within the σ and χ phases,culminating in a systematic elucidation of the higher phase stability exhibited by the ordered *** is found that the bulk modulus of these two phases is directly proportional to the concentration of Re in the alloy,while the equilibrium volume is inversely *** thermodynamic parameters of the σ and χ phases are calculated via the mean-field potential *** similar trends observed in the isobaric heat capacity,enthalpy increment,and entropy change curves for these two phases suggest they possess comparable thermodynamic *** is noteworthy that the contribution of ionic vibrations predominantly affects the isobaric heat capacity,while the contribution of thermal electronic excitations increases linearly with *** the structure and thermodynamic properties of TCP phases in W-Re alloys at low temperatures has profound significance for optimizing material performance,microstructures features,establishing theoretical foundations,and predicting material behavior.

关键词： First-principles calculations Phase stability TCP phases Thermodynamic properties W–Re alloy

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An Unprecedented Efficiency with Approaching 21%Enabled by Additive‑Assisted Layer‑by‑Layer processing in Organic Solar Cells

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Nano-Micro Letters 2025年第2期17卷 372-375页

作者： Shuai Xu Youdi Zhang Yanna Sun Pei Cheng Zhaoyang Yao Ning Li Long Ye Lijian Zuo Ke Gao key laboratory of Advanced Green Functional materials College of ChemistryChangchun Normal UniversityChangchun 130032People’s Republic of China Shandong Provincial key laboratory for Science of material Creation and Energy Conversion School of Chemistry and Chemical EngineeringShandong UniversityQingdao 266237People’s Republic of China College of Polymer Science and Engineering Sichuan UniversityChengdu 610065People’s Republic of China state key laboratory and Institute of Elemento‑Organic Chemistry Centre of Nanoscale Science and Technology and Key Laboratory of Functional Polymer MaterialsRenewable Energy Conversion and Storage Center(RECAST)College of ChemistryNankai UniversityTianjin 300071People’s Republic of China Institute of Polymer Optoelectronic materials and Devices state key laboratory of Luminescent materials and Devices South China University of TechnologyGuangzhou 510640People’s Republic of China Tianjin key laboratory of Molecular Optoelectronic Sciences School of Materials Science and EngineeringTianjin UniversityTianjin 300350People’s Republic of China state key laboratory of Silicon materials MOE Key Laboratory of Macromolecular Synthesis and FunctionalizationDepartment of Polymer Science and EngineeringZhejiang UniversityHangzhou 310027People’s Republic of China

Recently published in Joule,Feng Liu and colleagues from Shanghai Jiaotong University reported a record-breaking 20.8%power conversion efficiency in organic solar cells(OSCs)with an interpenetrating fibril network active layer morphology,featuring a bulk p-in structure and proper vertical segregation achieved through additive-assisted layer-by-layer *** optimized hierarchical gradient fibrillar morphology and optical management synergistically facilitates exciton diffusion,reduces recombination losses,and enhances light capture *** approach not only offers a solution to achieving high-efficiency devices but also demonstrates the potential for commercial applications of OSCs.

关键词： Organic solar cells Additive-assisted layer-by-layer processing Three-dimensional fibril morphology Bulk p-i-n structure Optical management

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Homologous CoS2 interface with directed electron transfer and strong chloridion repulsion for efficient seawater oxidation

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Science China Chemistry 2025年

作者： Yuan Tian Jiang-Bo Chen Jie Ying Ge Tian Yu-Xuan Xiao Yi Lu Si-Ming Wu Wei Geng Ling Shen Xiao-Yu Yang state key laboratory of Advanced Technology for materials Synthesis and processing and School of Materials Science and Engineering and Shenzhen Research Institute & Laoshan Laboratory Wuhan University of Technology School of Chemical Engineering and Technology Sun Yat-Sen University National Energy key laboratory for New Hydrogen-Ammonia Energy Technologies Foshan Xianhu laboratory

Seawater electrolysis is a highly promising method to produce high energy density hydrogen,especially in dry areas that have scarce freshwater ***,application of seawater electrolysis is confronted by two major problems associated with catalysts employed for the anodic oxygen evolution reaction （OER） including the competitive hypochlorite evolution reaction（HCER） and strong chloridion （Cl–） triggered *** studies aimed at overcoming these problems,a facile method has been developed to synthesize a homologous CoS2heterojunction as an OER *** to a difference in work functions at the interface and increased electron density,this material has directed electron transfer and strong chloridion repulsion properties,*** have shown that CoS2achieves low overpotentials of 289 and 322 mV at 10 mA cm-2current density in respective alkaline （1 M KOH） and alkaline simulated seawater ***,the outstanding stability of CoS2is reflected in a negligible decline in activity during promotion of the OER for 100 *** of density functional theory calculations reveal that the homologous CoS2heterojunction promotes directed electron transport for optimizing adsorption/desorption of reactive species and heightens the Cl-adsorption energy for strongly repulsing Cl-,phenomena that enhance OER performance in alkaline simulated seawater.

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Controllably elevating the initial Coulombic efficiency of Li3VO4 anode via a facile electrode pre-lithiation technique for lithium-ion batteries

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Science China Chemistry 2025年

作者： Haoyue Liang Xingguo Zhong Guxin Huang Wenpan Liu Yao Liu Shuhao Wang Deyu Wang Hao Liu Hao Wang Tianyou Zhai Huiqiao Li state key laboratory of materials processing and die & Mould Technology School of Materials Science and Engineering Huazhong University of Science and Technology Shenzhen Research Institute of Huazhong University of Science and Technology key laboratory of Optoelectronic Chemical materials and Devices (Ministry of Education) School of Optoelectronic Materials &Technology Jianghan University Centre for Clean Energy Technology Faculty of Science University of Technology Sydney Yichang Brunp Recycling Technology Co. Ltd.

Li3VO4has been a promising insertion anode material for Li-ion batteries,which has high theoretical capacity (up to～600 mAh g-1) and safe Li insertion voltage （0.5–1 V ***/Li+）.However,the low initial Coulombic efficiency （ICE） has always been the bottleneck limiting its ***,we propose a facile pre-lithiation method to controllably elevate the ICE by the post-treatment of the prepared Li3VO4composite electrode based on an immersion *** this process,the whole electrode was immersed in the liquid Li source,via which the ICE of the Li3VO4electrode can be controllably elevated from 80%to over 100%within 5 min of *** than the traditional powder treatment for pre-lithiation,this process we proposed minimizes the impact of pre-lithiation on the battery assembly ***,we further investigated the effect of this pre-lithiation process on the functional components in the *** the first time the ICE of Li3VO4electrode was elevated to 100%.As a result,the initial reversible capacity of LiFePO4||Li3VO4full cell was improved from 44.0 to146.3 m Ah g-1,demonstrating the feasibility and great potential of the process.

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Conversion-type cathode materials for high energy density solid-state lithium batteries

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Journal of Energy Chemistry 2025年第1期100卷 409-425页

作者： Yuhao Ma Shihong Qing Hongyu Liu Chuntao Ma Yuan Yu Chuang Yu Liping Wang School of materials and Energy University of Electronic Science and Technology of China Zhejiang Provincial key laboratory of Fiber materials and Manufacturing Technology Zhejiang Sci-Tech University state key laboratory of Advanced Electromagnetic Engineering and Technology School of Electrical and Electronic Engineering Huazhong University of Science and Technology

Solid-state lithium batteries （SSLBs） are regarded as an essential growth path in energy storage systems due to their excellent safety and high energy *** particular,SSLBs using conversion-type cathode materials have received widespread attention because of their high theoretical energy densities,low cost,and *** the great progress in research and development of SSLBs based on conversiontype cathodes,their practical applications still face challenges such as blocked ionic-electronic migration pathways,huge volume change,interfacial incompatibility,and expensive processing *** review focuses on the advantages and critical issues of coupling conversion-type cathodes with solid-state electrolytes （SSEs）,as well as state-of-the-art progress in various promising cathodes （e.g.,FeS2,CuS,FeF3,FeF2,and S） in ***,representative research on conversion-type solid-state full cells is discussed to offer enlightenment for their practical ***,the energy density exhibited by the S cathode stands out impressively,while sulfide SSEs and halide SSEs have demonstrated immense potential for coupling with conversion-type ***,perspectives on conversion-type cathodes are provided at the material,interface,composite electrode,and battery levels,with a view to accelerating the development of conversion-type cathodes for high-energy–density SSLBs.

关键词： Sulfur compounds

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Rapid and scalable preparation of highly quaternized polymer networks to achieve efficient simultaneous adsorption of iodide and pertechnetate

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Science China Chemistry 2025年第1期68卷 337-349页

作者： Meiyun Xu Song Gu Fulong Chen Zhe Zhao Peng Liu Daoben Hua state key laboratory of Radiation Medicine and Protection School of Radiological and Interdisciplinary Sciences (RAD-X) Collaborative Innovation Center of Radiological Medicine of Jiangsu Higher Education Institutions Soochow University

The efficient separation of fission products,such as TcO4-and I-,holds strategic significance for the management of radioactive wastes and environmental *** this study,we propose an ultrafast strategy for scalable preparation of a highly quaternized organic network to facilitate efficient and synchronous separation of iodide and *** network can be prepared within a few minutes at room temperature,using polyethylenimine and 1,2,4,5-tetrakis（bromomethyl）benzene as building *** chlorine replacement,the network,abundantly decorated with quaternary ammonium groups （Cl@QPN）,exhibits an ultrahigh positive charge density of 7.6 mmol/*** enables the rapid and efficient enrichment of target anions through strong electrostatic Coulomb *** a result,Cl@QPN exhibits significantly higher adsorption rate constants of 0.830 g/（mg min） for ReO4-（a nonradioactive surrogate of TcO4-） and 0.677 g/（mg min） for I-compared to other ***,it possesses high adsorption capacities,reaching 1,681 mg/g for ReO4-and 917.4 mg/g for I-.Cl@QPN also demonstrates good selectivity towards target ions and shows efficient adsorption for99TcO4-.Additionally,Cl@QPN exhibits high dynamic processing capacities,handling up to 3,100 and 7,400 kg of simulated streams per kilogram of material for I-and ReO4-,respectively.

关键词： quaternized polymer networks adsorption pertechnetate iodide liquid radioactive streams

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Microstructural evolution of Mg9AlZnY alloy with vibration in lost foam casting during semi-solid isothermal heat treatment

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中国有色金属学会会刊：英文版 2010年第S3期20卷 768-773页

作者：赵忠樊自田蒋文明董选普 state key laboratory of material processing and die & Mould Technology Huazhong University of Science and Technology

The nearly equiaxed grains of Mg9AlZnY alloy were obtained by vibrating solidification in lost foam casting(LFC) and the microstructure of Mg9AlZnY alloy was *** this basis,the morphology and size of α-Mg grains fabricated by semi-solid isothermal heat treatment(SSIT) at 530 ℃ and 570 ℃ holding different time were *** results show that the main constituent phases of Mg9AlZnY alloy are α-Mg,β-Mg17Al12 and Al2Y,and the Y can greatly refine α-Mg *** distribution of α-Mg grains equivalent diameters between 20 and 100 μm is up to 87%,and the average roundness of α-Mg grains reaches 1.37 in the specimen obtained at 570 ℃ and holding time 60 *** to the analysis of solidification kinetics and thermodynamic,binary eutectic with low melting point melts firstly on SSIT *** the liquid fraction increases with the solute diffusibility,both of the shape and size of α-Mg grains change *** the liquid fraction reaches equilibrium,the α-Mg grains are gradually spheroidized under the interfacial tension,and then the α-Mg grains begin to combine and *** of α-Mg dendritic grains on SSIT process is obviously different from that of equiaxed grains.

关键词： lost foam casting(LFC) semi-solid isothermal heat treatment(SSIT) microstructural evolution magnesium alloy

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Mg alloy surface alloying layer fabricated through evaporative pattern casting technology

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Transactions of Nonferrous Metals Society of China 2010年第12期20卷 2240-2245页

作者：陈东风董选普张雄樊自田 state key laboratory of material processing and die and Mold Technology Huazhong University of Science and Technology

The influencing factors of surface alloying layer by evaporative pattern casting technology were investigated.A certain thickness alloying layer was formed on the surface of Mg-alloy matrix when the pouring temperature was 780°C with different vacuum degree and alloying powder *** surface layer microstructure,micro area composition of the new phase formed on the matrix and the composition characteristics on the surface layer were examined by SEM and element *** results show that the content of aluminum increases greatly on the surface *** micro-hardness of alloyed layer has a more obvious increase compared with that of the *** size of alloying element and the vacuum degree are the key factors influencing the alloying layer,with the increase of element powder size from 0.074 to 0.15 mm and vacuum degree from 0.04 to 0.06 MPa,the surface alloying effect becomes better.

关键词： Mg alloy evaporative pattern casting surface alloying layer micro-hardness

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Microstructure and high-temperature wear properties of in situ TiC composite coatings by plasma transferred arc surface alloying on gray cast iron

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International Journal of Minerals,Metallurgy and materials 2015年第12期22卷 1273-1282页

作者： Hang Zhao Jian-jun Li Zhi-zhen Zheng Ai-hua Wang Qi-wen Huang Da-wen Zeng state key laboratory of material processing and die & Mould Technology Huazhong University of Science & Technology

In this work, an in situ synthesized TiC-reinforced metal matrix composite （MMC） coating of approximately 350-400μm thickness was fabricated on a gray cast iron （GCI） substrate by plasma transferred arc （PTA） surface alloying of Ti-Fe alloy powder. Microhard- ness tests showed that the surface hardness increased approximately four-fold after the alloying treatment. The microstructure of the MMC coating was mainly composed of residual austenite, acicular martensite, and eutectic ledeburite. Scanning electron microscopy （SEM） and X-ray diffraction analyzes revealed that the in situ TiC particles, which were formed by direct reaction of Ti with carbon originally contained in the GCI, was uniformly distributed at the boundary of residual anstenite in the alloying zone. Pin-on-disc high-temperature wear tests were performed on samples both with and without the MMC coating at room temperature and at elevated temperatures （473 K and 623 K）, and the wear behavior and mechanism were investigated. The results showed that, after the PTA alloying treatment, the wear resistance of the sam- ples improved significantly. On the basis of our analysis of the composite coatings by optical microscopy, SEM with energy-dispersive X-ray spectroscopy, and microhardness measurements, we attributed this improvement of wear resistance to the transformation of the microstruc- ture and to the presence of TiC particles.

关键词： gray cast iron composite coatings particle-reinforced composites titanium carbide surface alloying microstructure wear

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Three-dimensional numerical simulation for plastic injection-compression molding

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Frontiers of Mechanical Engineering 2018年第1期13卷 74-84页

作者： Yun ZHANG Wenjie YU Junjie LIANG Jianlin LANG Dequn LI state key laboratory of material processing and die & moldtechnology Huazhong University of Science and Technology Wuhan430074 China Beijing Institute of Aeronautical materials Beijing 100095 China

Compared with conventional injection mold- ing, injection-compression molding can mold optical parts with higher precision and lower flow residual stress. However, the melt flow process in a closed cavity becomes more complex because of the moving cavity boundary during compression and the nonlinear problems caused by non-Newtonian polymer melt. In this study, a 3D simulation method was developed for injection-compres- sion molding. In this method, arbitrary Lagrangian- Eulerian was introduced to model the moving-boundary flow problem in the compression stage. The non-New- tonian characteristics and compressibility of the polymer melt were considered. The melt flow and pressure distribution in the cavity were investigated by using the proposed simulation method and compared with those of injection molding. Results reveal that the fountain flow effect becomes significant when the cavity thickness increases during compression. The back flow also plays an important role in the flow pattem and redistribution of cavity pressure. The discrepancy in pressures at different points along the flow path is complicated rather than monotonically decreased in injection molding.

关键词： injection-compression molding simulation,injection molding melt flow cavity pressure

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