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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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Fractal autoencoder with redundancy regularization for unsupervised feature selection

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science China(Information sciences) 2025年

作者： Meiting SUN Fangyu LI Honggui HAN School of Information science and Technology Beijing University of Technology beijing Key Laboratory of computational Intelligence and Intelligent System Engineering research Center of Digital Community Ministry of Education beijing Institute of Artificial Intelligence(beijing)

Feature selection is a crucial step in data preprocessing because feature selection reduces the dimensionality of data by eliminating irrelevant and redundant features. Since manual labeling is expensive, unsupervised feature selection has received increasing attention in recent years. However, existing unsupervised feature selection methods tend to prioritize selecting highly correlated features over exploring feature diversity. Thus, a regularized fractal autoencoder (RFAE) method is proposed to select informative features in an unsupervised way. Specifically, the fractal autoencoder network extends autoencoders to construct a correspondence neural network and a selection neural network. The correspondence neural network exploits interfeature correlations and the selection neural network selects the informative features. A redundancy regularization strategy consists of a redundancy elimination regularization term based on the dependency between features and a sparse regularization term based on the group lasso. The redundancy regularization strategy eliminates feature subset redundancy and enhances network generalization ability. Extensive experimental results on six publicly available datasets show that the proposed RFAE outperforms the compared methods regarding clustering accuracy and classification accuracy. Moreover, the proposed RFAE achieves acceptable computation efficiency.

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Boosting bidirectional sulfur conversion enabled by introducing boron-doped atoms and phosphorus vacancies in Ni2P for lithium-sulfur batteries

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Journal of Energy Chemistry 2025年第1期100卷 760-769页

作者： Lin Peng Yu Bai Hang Li Meixiu Qu Zhenhua Wang Kening Sun Advanced research Institute of Multidisciplinary science Beijing Institute of Technology beijing Key Laboratory of Chemical Power Source and Green Catalysis School of Chemistry and Chemical Engineering Beijing Institute of Technology

Lithium-sulfur （Li-S） batteries have gained great attention due to the high theoretical energy density and low cost,yet their further commercialization has been obstructed by the notorious shuttle effect and sluggish redox ***,we supply a strategy to optimize the electron structure of Ni2P by concurrently introducing B-doped atoms and P vacancies in Ni2P （Vp-B-Ni2P）,thereby enhancing the bidirectional sulfur *** study indicates that the simultaneous introduction of B-doped atoms and P vacancies in Ni2P causes the redistribution of electron around Ni atoms,bringing about the upward shift of d-band center of Ni atoms and effective d-p orbital hybridization between Ni atoms and sulfur species,thus strengthening the chemical anchoring for lithium polysulfides （LiPSs） as well as expediting the bidirectional conversion kinetics of sulfur ***,theoretical calculations reveal that the incorporation of B-doped atoms and P vacancies in Ni2P selectively promotes Li2S dissolution and nucleation ***,the Li-S batteries with Vp-B-Ni2P-separators present outstanding rate ability of 777 m A h g-1at 5 C and high areal capacity of 8.03 mA h cm-2under E/S of 5μL mg-1and sulfur loading of 7.20 mg *** work elucidates that introducing heteroatom and vacancy in metal phosphide collaboratively regulates the electron structure to accelerate bidirectional sulfur conversion.

关键词： Lithium sulfur batteries

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Software-defined process-near-memory architecture using 3D hybrid bonding integration

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science China(Information sciences) 2025年第1期68卷 366-378页

作者： Anlin XU Chenchen DENG Jianfeng ZHU Yao WANG Shaojun WEI Leibo LIU School of Integrated Circuits Tsinghua University beijing Institution of Tracking and Communication Technology beijing National research Center for Information science and Technology Tsinghua University

With the unprecedented explosive growing amount of global data, the development of computing chips, which encounter bottlenecks such as power wall and memory wall, cannot satisfy the demanding requirement. This work proposes a software-defined process-near-memory(SDPNM) computing architecture implemented using 3D hybrid bonding *** software-defined chip architecture, featuring spatial computations and dynamic reconfiguration, innovates in a top-down manner to achieve high energy efficiency while maintaining flexibility after fabrication. The process-near-memory integration further advances the SDNPM chip in a bottom-up way to reduce the energy consumption of data movement while improving the bandwidth. Utilizing a relatively mature fabrication and bonding process can result in feasible solutions for both data-intensive and compute-intensive applications including digital signal processing and artificial intelligence. The logic die is fabricated in the SMIC 40 nm process and the DRAM die is fabricated in the PSMC 25 nm process. The hybrid bonding is implemented by XMC. The experimental results show that the energy efficiency of the proposed SDPNM chip is 33.1× better than the state-of-the-art FPGA ranging from 8.2× to 104.1×.

关键词： software-defined chips process near memory energy efficiency dynamic reconfiguration domain specific

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Preparation of Co/S co-doped carbon catalysts for excellent methylene blue degradation

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International Journal of Minerals,Metallurgy and Materials 2025年第1期32卷 169-181页

作者： Haixu Li Haobo He Tiannan Jiang Yunfei Du Zhichen Wu Liang Xu Xinjie Wang Xiaoguang Liu Wanhua Yu Wendong Xue School of Materials science and Engineering University of Science and Technology BeijingBeijing 100083China beijing Jinyu Tongda Refractory Technologies Co. Ltd.Beijing 100085China

S and Co co-doped carbon catalysts were prepared via pyrolysis of MOF-71 and thiourea mixtures at 800℃at a mass ratio of MOF-71 to thiourea of 1:0.1 to effectively activate peroxymonosulfate(PMS)for methylene blue(MB)*** effects of two different mixing routes were identified on the MB degradation ***,the catalyst obtained by the alcohol solvent evaporation(MOF-AEP)mixing route could degrade 95.60%MB(50 mg/L)within 4 min(degradation rate:K=0.78 min^(-1)),which was faster than that derived from the direct grinding method(MOF-DGP,80.97%,K=0.39 min^(-1)).X-ray photoelectron spectroscopy revealed that the Co-S content of MOF-AEP(43.39at%)was less than that of MOF-DGP(54.73at%),and the proportion of C-S-C in MOF-AEP(13.56at%)was higher than that of MOF-DGP(10.67at%).Density functional theory calculations revealed that the adsorption energy of Co for PMS was -2.94 eV when sulfur was doped as C-S-C on the carbon skeleton,which was higher than that when sulfur was doped next to cobalt in the form of Co-S bond(-2.86 eV).Thus,the C-S-C sites might provide more contributions to activate PMS compared with ***,the degradation parameters,including pH and MOF-AEP dosage,were ***,radical quenching experiments and electron paramagnetic resonance(EPR)measurements revealed that ^(1)O_(2)might be the primary catalytic species,whereas·O~(2-)might be the secondary one in degrading MB.

关键词： advanced oxidation process alcohol solvent evaporation hydrogen bond S and Co co-doped carbon catalysts wastewater remediation

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Transforming Education with Photogrammetry:Creating Realistic 3D Objects for Augmented Reality Applications

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Computer Modeling in Engineering & sciences 2025年第1期142卷 185-208页

作者： Kaviyaraj Ravichandran Uma Mohan Department of computational Intelligence School of ComputingSRM Institute of Science and TechnologyKattankulathur603203India

Augmented reality(AR)is an emerging dynamic technology that effectively supports education across different *** increased use of mobile devices has an even greater *** the demand for AR applications in education continues to increase,educators actively seek innovative and immersive methods to engage students in ***,exploring these possibilities also entails identifying and overcoming existing barriers to optimal educational ***,this surge in demand has prompted the identification of specific barriers,one of which is three-dimensional(3D)*** 3D objects for augmented reality education applications can be challenging and time-consuming for the *** address this,we have developed a pipeline that creates realistic 3D objects from the two-dimensional(2D)*** for augmented and virtual reality can then utilize these created 3D *** evaluated the proposed pipeline based on the usability of the 3D object and performance ***,with 117 respondents,the co-creation team was surveyed with openended questions to evaluate the precision of the 3D object created by the proposed photogrammetry *** analyzed the survey data using descriptive-analytical methods and found that the proposed pipeline produces 3D models that are positively accurate when compared to real-world objects,with an average mean score above *** study adds new knowledge in creating 3D objects for augmented reality applications by using the photogrammetry technique;finally,it discusses potential problems and future research directions for 3D objects in the education sector.

关键词： Augmented reality education immersive learning 3D object creation photogrammetry and StructureFromMotion

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Mechanical Properties of Railway High-strength Manufactured Sand Concrete: Typical Lithology, Stone Powder Content and Strength Grade

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Journal of Wuhan University of Technology(Materials science) 2025年第1期40卷 194-203页

作者： WANG Zhen LI Huajian HUANG Fali YANG Zhiqiang WEN Jiaxin SHI Henan Railway Engineering research Institute China Academy of Railway Science Corporation LimitedBeijing 100081China State Key Laboratory for Track Technology of High-Speed Railway Beijing 100081China

In order to achieve the large-scale application of manufactured sand in railway high-strength concrete structure,a series of high-strength manufactured sand concrete(HMC)are prepared by taking the manufactured sand lithology(tuff,limestone,basalt,granite),stone powder content(0,5%,10%,15%)and concrete strength grade(C60,C80,C100)as *** evolution of mechanical properties of HMC and the correlation between cubic compressive strength and other mechanical properties are *** to river sand,manufactured sand enhances the cubic compressive strength,axial compressive strength and elastic modulus of concrete,while its potential microcracks weaken the flexural strength and splitting tensile strength of *** powder content displays both positive and negative effects on mechanical properties of HMC,and the stone powder content is suggested to be less than 10%.The empirical formulas between cubic compressive strength and other mechanical properties are proposed.

关键词： manufactured sand concrete railway mechanical property lithology stone powder content

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research status and prospects of the fractal analysis of metal material surfaces and interfaces

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International Journal of Minerals,Metallurgy and Materials 2025年第1期32卷 20-38页

作者： Qinjin Dai Xuefeng Liu Xin Ma Shaojie Tian Qinghe Cui beijing Advanced Innovation Center for Materials Genome Engineering University of Science and Technology BeijingBeijing 100083China beijing Laboratory of Metallic Materials and Processing for Modern Transportation University of Science and Technology BeijingBeijing 100083China Laboratory for Advanced Materials Processing of Ministry of Education University of Science and Technology BeijingBeijing 100083China School of Mechanical and Electrical Engineering Xinjiang Institute of EngineeringUrumqi 830023China

As a mathematical analysis method,fractal analysis can be used to quantitatively describe irregular shapes with self-similar or self-affine *** analysis has been used to characterize the shapes of metal materials at various scales and *** methods make it difficult to quantitatively describe the relationship between the regular characteristics and properties of metal material surfaces and ***,fractal analysis can be used to quantitatively describe the shape characteristics of metal materials and to establish the quantitative relationships between the shape characteristics and various properties of metal *** the perspective of two-dimensional planes and three-dimensional curved surfaces,this paper reviews the current research status of the fractal analysis of metal precipitate interfaces,metal grain boundary interfaces,metal-deposited film surfaces,metal fracture surfaces,metal machined surfaces,and metal wear *** relationship between the fractal dimensions and properties of metal material surfaces and interfaces is *** from three perspectives of fractal analysis,namely,research scope,image acquisition methods,and calculation methods,this paper identifies the direction of research on fractal analysis of metal material surfaces and interfaces that need to be *** is believed that revealing the deep influence mechanism between the fractal dimensions and properties of metal material surfaces and interfaces will be the key research direction of the fractal analysis of metal materials in the future.

关键词： metal material surfaces and interfaces fractal analysis fractal dimension homogeneity

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High-energy-density lithium manganese iron phosphate for lithium-ion batteries: Progresses, challenges, and prospects

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Journal of Energy Chemistry 2025年第1期100卷 1-17页

作者： Bokun Zhang Xiaoyun Wang Shuai Wang Yan Li Libo Chen Handong Jiao Zhijing Yu Jiguo Tu State Key Laboratory of Advanced Metallurgy University of Science and Technology Beijing research Institute for Intelligent Wearable Systems The Hong Kong Polytechnic University Institute of Advanced Structure Technology Beijing Institute of Technology

The soaring demand for smart portable electronics and electric vehicles is propelling the advancements in high-energy–density lithium-ion *** manganese iron phosphate (LiMnxFe1-xPO4) has garnered significant attention as a promising positive electrode material for lithium-ion batteries due to its advantages of low cost,high safety,long cycle life,high voltage,good high-temperature performance,and high energy *** LiMnxFe1-xPO4has made significant breakthroughs in the past few decades,there are still facing great challenges in poor electronic conductivity and Li-ion diffusion,manganese dissolution affecting battery cycling performance,as well as low tap *** review systematically summarizes the reaction mechanisms,various synthesis methods,and electrochemical properties of LiMnxFe1-xPO4to analyze reaction processes accurately and guide material ***,the main challenges currently faced are concluded,and the corresponding various modification strategies are discussed to enhance the reaction kinetics and electrochemical performance of LiMnxFe1-xPO4,including multi-scale particle regulation,heteroatom doping,surface coating,as well as microscopic morphology ***,in view of the current research challenges faced by intrinsic reaction processes,kinetics,and energy storage applications,the promising research directions are *** importantly,it is expected to provide key insights into the development of high-performance and stable LiMnxFe1-xPO4materials,to achieve practical energy storage requirements.

关键词： Semiconductor doping

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Investigation of bubbles escape behavior from low basicity mold flux for high-Mn high-Al steels using 3D X-ray microscope

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International Journal of Minerals,Metallurgy and Materials 2025年第1期32卷 102-110页

作者： Qiang Liu Xiang Li Shen Du Ming Gao Yanbin Yin Jiongming Zhang State Key Laboratory of Advanced Metallurgy University of Science and Technology BeijingBeijing 100083China

During the continuous casting process of high-Mn high-Al steels,various types of gases such as Ar need to escape through the top of the *** which,the behavior of bubbles traversing the liquid slag serves as a restrictive link,closely associated with viscosity and the thickness of liquid *** contrast to two-dimensional surface observation,three-dimensional(3D)analysis method can offer a more intuitive,accurate,and comprehensive ***,this study employs a 3D X-ray microscope(3D-XRM)to obtained spatial distribution and 3D morphological characteristics of residual bubbles in mold flux under different basicity of liquid slag,different temperatures,and different holding *** results indicate that as basicity of slag increases from 0.52 to 1.03,temperature increases from 1423 to 1573 K,the viscosity of slag decreases,the floating rate of bubbles *** addition,when holding time increases from 10 to 30 s,the bubbles floating distance increases,and the volume fraction and average equivalent sphere diameter of the bubbles solidified in the mold flux gradually *** one word,increasing the basicity,temperature,and holding time leading to an increase in the removal rate of bubbles especially for the *** findings of bubbles escape behavior provide valuable insights into optimizing low basicity mold flux for high-Mn high-Al steels.

关键词： mold flux low basicity bubbles three-dimensional X-ray microscope viscosity

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