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A deep learning interatomic potential suitable for simulating radiation damage in bulk tungsten

Tungsten 2024年第2期6卷 304-322页

作者： Chang-Jie Ding ya-wei lei Xiao-yang Wang Xiao-Lin Li Xiang-yan Li yan-Ge Zhang Yi-Chun Xu Chang-Song Liu Xue-Bang Wu Key Laboratory of Materials Physics Institute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China Science Island University of Science and Technology of ChinaHefei 230026China Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China

So far, it has been a challenge for existing interatomic potentials to accurately describe a wide range of physical properties and maintain reasonable efficiency. In this work, we develop an interatomic potential for simulating radiation damage in body-centered cubic tungsten by employing deep potential, a neural network-based deep learning model for representing the potential energy surface. The resulting potential predicts a variety of physical properties consistent with first-principles calculations, including phonon spectrum, thermal expansion, generalized stacking fault energies, energetics of free surfaces, point defects, vacancy clusters, and prismatic dislocation loops. Specifically, we investigated the elasticity-related properties of prismatic dislocation loops, i.e., their dipole tensors, relaxation volumes, and elastic interaction energies. This potential is found to predict the maximal elastic interaction energy between two 1/2 loops better than previous potentials, with a relative error of only 7.6%. The predicted threshold displacement energies are in reasonable agreement with experimental results, with an average of 128 eV. The efficiency of the present potential is also comparable to the tabulated gaussian approximation potentials and modified embedded atom method potentials, meanwhile, can be further accelerated by graphical processing units. Extensive benchmark tests indicate that this potential has a relatively good balance between accuracy, transferability, and efficiency.

关键词： Machine learning Deep learning Interatomic potential Radiation damage Tungsten

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In-situ SEM characterization of fracture mechanism of TiB/Ti-2Al-6Sn titanium matrix composites after electroshocking treatment

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Rare Metals 2024年第6期43卷 2805-2818页

作者： ya-ya Wu Jian Zhou Guo-lei Han yan Wen Zhou Wang Li-Qiang Wang wei-Jie Lv Le-Chun Xie Lin Hua Hubei Key Laboratory of Advanced Technology for Automotive Components Wuhan University of TechnologyWuhan 430070China Hubei Collaborative Innovation Center for Automotive Components Technology Wuhan 430070China Faculty of Materials and Manufacturing Beijing University of TechnologyBeijing 100124China State Key Laboratory of Metal Matrix Composites School of Materials Science and EngineeringShanghai Jiao Tong UniversityShanghai 200240China

In this article,in-situ scanning electron microscope characterization of the tensile properties of TiB/Ti-2Al-6Sn titanium matrix composite(TMC)was conducted before and after electroshocking treatment(EST).After EST,the tensile strength increased by 113.2 *** effect of EST on the tensile strength and fracture behavior of TiB was investigated using in-situ characterization of the fracture morphology and crack propagation path of the matrix and *** EST,TiB fracture introduced cracks that extended into the matrix,resulting in material *** EST,the refined TiB improved the bearing capacity of the matrix,thereby improving TMC ***,after EST,the cracks were introduced into the matrix,and resulting the fracture of matrix *** an increase in the external load,cracks in the matrix were observed to propagate to TiB,and the refined TiB was fractured,detached,and pulled out,resulting in the formation of *** the propagation path of the main crack after EST showed that the deflection angle of the main crack *** micro structure of the fracture surface indicated that the fracture of the matrix was plastic,whereas that of TiB was *** EST,the size and area of the dimples increased,confirming the increase in *** results revealed that the comprehensive mechanical properties of TiB/Ti-2Al-6Sn improved after ***,EST is an efficient method for tailoring the micro structures and mechanical properties of TMCs.

关键词： TiB/Ti-2Al-6Sn In-situ microstructure characterization Tensile properties Reinforcement Electroshocking treatment(EST)

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Nicotinamide adenine dinucleotide phosphate oxidase in pancreatic diseases:Mechanisms and future perspectives

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World Journal of Gastroenterology 2024年第5期30卷 429-439页

作者： ya-wei Bi Long-Song Li Nan Ru Bo Zhang Xiao lei Department of Gastroenterology The First Medical Center of Chinese PLA General HospitalBeijing 100853China Department of Radiation Oncology Chinese PLA General HospitalBeijing 100853China

Pancreatitis and pancreatic cancer(PC)stand as the most worrisome ailments affecting the *** have dedicated efforts to unraveling the mechanisms underlying these diseases,yet their true nature continues to elude their *** this realm,oxidative stress is often believed to play a causal and contributory role in the development of pancreatitis and *** accumulation of reactive oxygen species(ROS)can cause oxidative stress,and the key enzyme responsible for inducing ROS production in cells is nicotinamide adenine dinucleotide phosphate hydrogen oxides(NOX).NOX contribute to pancreatic fibrosis and inflammation by generating ROS that injure acinar cells,activate pancreatic stellate cells,and mediate macrophage *** ROS production occurs during malignant transformation and pancreatic carcinogenesis,creating an oxidative microenvironment that can cause abnormal apoptosis,epithelial to mesenchymal transition and genomic ***,understanding the role of NOX in pancreatic diseases contributes to a more in-depth exploration of the exact pathogenesis of these *** this review,we aim to summarize the potential roles of NOX and its mechanism in pancreatic disorders,aiming to provide novel insights into understanding the mechanisms underlying these diseases.

关键词： Nicotinamide adenine dinucleotide phosphate hydrogen oxides Pancreatitis Pancreatic cancer Reactive oxygen species Mechanism

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Carbon cathode with heteroatom doping and ultrahigh surface area enabling enhanced capacitive behavior for potassium-ion hybrid capacitors

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Rare Metals 2024年第5期43卷 2136-2149页

作者： yan Xiong ya-Fei Zhang Chun-Liu Zhu lei yang Huan-Yu Liang Jing Shi Jing-wei Chen wei-QianTian Shuai Liu Zhi Li Jing-Yi Wu Huan-lei Wang School of Materials Science and Engineering Ocean University of ChinaQingdao 266100China Department of Chemical and Materials Engineering University of AlbertaEdmontonAB T6G 2V4Canada

Potassium-ion hybrid capacitors(PIHCs)are widely regarded as highly promising energy storage devices,due to their exceptional energy density,impressive power density,and abundant potassium ***,restricted by the inherent capacitive storage mechanism,the carbon cathodes possess a much lower specific capacity than battery-type ***,designing high-performance carbon cathodes is extremely urgent for the development of ***,N,O codoped porous carbon(NOPC)was fabricated through the NaCl hard template method and combined KOH/melamine chemical activation technique,displaying the characteristics of abundant N/O content(4.7 at%/16.9 at%),ultrahigh specific surface area(3092 m^(2)g^(-1))and hierarchical pore *** designed NOPC cathode delivers a high specific capacity(164.4 mAh.g^(-1)at 0.05 A.g^(-1))and superior cyclability(95.1%retention ratio at 2 A·g^(-1)over 2500 cycles).Notably,the adjustable ratio of micropores to mesopores facilitates the achievement of the optimal bal-ance between capacity and rate ***,the pseudocapacitance can be further augmented through the incorporation of N/O functional *** expected,the graphite//NOPC based PIHC possesses a high energy density of 113 Wh·kg-at 747 W·kg^(-1)and excellent capacity retention of 84.4% fter 400 cycles at 1.0 A·g^(-1).This work introduces a novel strategy for designing carbon cathodes that enhances the electrochemical performance of PIHCs.

关键词： Template method N/O co-doping High specific surface area Carbon cathode Potassium-ion capacitors

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Metal-organic framework-derived CoSe_(2)@N-doped carbon nanocubes for high-performance lithium-ion capacitors

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Rare Metals 2024年第5期43卷 2150-2160页

作者： lei Wang Xiong Zhang yan-yan Kong Chen Li ya-Bin An Xian-Zhong Sun Kai Wang yan-wei Ma Institute of Electrical Engineering Chinese Academy of SciencesBeijing 100190China School of Engineering Sciences University of Chinese Academy of SciencesBeijing 100190China Institute of Electrical Engineering and Advanced Electromagnetic Drive Technology Qilu ZhongkeJinan 250013China School of Materials Science and Engineering Zhengzhou UniversityZhengzhou 450001China

Cobalt selenide(CoSe_(2))has garnered considerable attention as a prospective anode candidate for advanced lithium-ion storage,prompting comprehensive ***,CoSe_(2)-based anodes usually suffer from significant volume variation upon lithiation leading to unsatisfactory cycling ***,a versatile synthesis route is proposed for the in-situ fabrication of CoSe2nanoparticles embedded in N-dope carbon skeleton(CoSe_(2)@NC)through annealing treatment and selenization of a metal–organic framework-derived(MOF)*** N-doped carbon derived from the MOF serves not only as an excellent conductive substrate but also as a confined reactor,effectively inhibiting the structural instability and alleviating the inevitable volume change of CoSe_(2).Owing to their unique nanostructure,the as-prepared CoSe_(2)@NC exhibits a high capacity of 745.9mAh·g^(-1)at 0.1 A·g^(-1),while maintaining excellent rate capability and an impressive ***,the assembled lithium-ion capacitor(LIC)based on CoSe_(2)@NC demonstrates an energy density of 130Wh·kg^(-1),a power density of 24.6 kW·kg^(-1),and remarkable capacity retention of 90.8%after 8000 *** results highlight the great potential of CoSe_(2)@NC for practical applications.

关键词： Lithium capacitors Cobalt selenide Metal-organic frameworks N-doped carbon

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Cyclohexanol optimizes Pt/ionomer interface in fuel cell cathodes

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Science China Chemistry 2024年第2期67卷 417-419页

作者： lei Tong Hai-wei Liang Hefei National Research Center for Physical Sciences at the Microscale Department of ChemistryUniversity of Science and Technology of ChinaHefei230026China

This highlight is based on a recent article published in Nature Catalysis, in which wei's group [1] from Chongqing University proposes a novel approach to enhance the performance of proton exchange membrane fuel cells(PEMFCs)by adjusting the interface between Pt and ionomer in the cathode catalyst layer. Their strategy involves adding cyclohexanol to the cathode catalyst ink to impede the adsorption of sulfonate groups from the ionomer onto Pt nanoparticles, which results in the release of Pt activity sites and a significant improvement in the mass transport efficiency.

关键词： interface catalyst adding

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Core-shell mesoporous carbon hollow spheres as Se hosts for advanced Al-Se batteries

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International Journal of Minerals,Metallurgy and Materials 2024年第5期31卷 899-906页

作者： Haiping lei Tianwei wei Jiguo Tu Shuqiang Jiao State Key Laboratory of Advanced Metallurgy University of Science and Technology BeijingBeijing 100083China School of Metallurgical and Ecological Engineering University of Science and Technology BeijingBeijing 100083China

Incorporating a selenium(Se)positive electrode into aluminum(Al)-ion batteries is an effective strategy for improving the overall battery ***,the cycling stability of Se positive electrodes has challenges due to the dissolution of intermediate reaction *** this work,we aim to harness the advantages of Se while reducing its limitations by preparing a core-shell mesoporous carbon hollow sphere with a titanium nitride(C@TiN)host to load 63.9wt%Se as the positive electrode material for Al-Se *** the physical and chemical confinement offered by the hollow mesoporous carbon and TiN,the obtained core-shell mesoporous carbon hollow spheres coated with Se(Se@C@TiN)display superior utilization of the active material and remarkable cycling *** a result,Al-Se batteries equipped with the as-prepared Se@C@TiN composite positive electrodes show an initial discharge specific capacity of 377 mAh·g^(-1)at a current density of 1000 mA·g^(-1)while maintaining a discharge specific capacity of 86.0 mAh·g^(-1)over 200 *** improved cycling performance is ascribed to the high electrical conductivity of the core-shell mesoporous carbon hollow spheres and the unique three-dimensional hierarchical architecture of Se@C@TiN.

关键词： aluminum-selenium batteries intermediate products core-shell mesoporous carbon hollow sphere cycling performance

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Effects of Number of Bleed Holes on Shock-Wave/Boundary-Layer Interactions in a Transonic Compressor Stator

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Journal of Thermal Science 2024年第2期33卷 611-624页

作者： LI Bai ZHOU Xun LUO lei DU wei School of Energy Science and Engineering Harbin Institute of TechnologyHarbin150001China

An extensive numerical investigation is conducted to characterize the flow separation control in a transonic compressor cascade with a porous *** bleed holes are arranged on the suction surface in a single row,two staggered rows and three staggered *** each bleed scheme,five bleed pressure ratios are examined at an inlet Mach number of *** results indicate that the aerodynamic performance of the cascade is significantly improved by the porous *** the single-row scheme,the maximum reduction in total pressure losses is 57%.For the two-staggered-row and three-staggered-row schemes,there is an optimal bleed pressure ratio of 1.0,and the maximum reductions in total pressure loss are 68% and 75%,*** low loss in the cascade is due to the well-controlled boundary *** new local supersonic region created by the bleed hole is the key reason for the improved boundary *** vortex induced by side bleeding provides another mechanism for delaying flow *** the bleed holes could create multiple local supersonic regions,which reduce the range of the adverse pressure gradient that the boundary layer needs to *** is the reason why cascades with more bleed holes perform better.

关键词： transonic compressor stator shock wave/boundary layer interaction porous bleed number of bleed holes

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Performance analysis and multi-objective optimization based on a modified irreversible Stirling cycle

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Science China(Technological Sciences) 2024年第6期67卷 1668-1684页

作者： XU lei YU MinJie LIU ZhiChun LIU wei School of Energy and Power Engineering Huazhong University of Science and TechnologyWuhan430074China

The efficiency of the actual Stirling engine is much lower than the ideal Carnot cycle *** obtain more precise efficiency for Stirling engines,this paper proposes a modified Stirling cycle with a more accurate heat transfer process in Stirling engines based on a thermodynamic function called available *** finite-time thermodynamic method is used to analyze the model performance under constant heat source temperature,finite temperature difference heat transfer,and incomplete regenerative processes.A new polytropic process is introduced to model the heat transfer between the working fluid and external heat sources in which only heat above ambient temperature is converted into technical *** regenerator is divided into numerous smaller heat reservoirs with individual temperature to analyze the incomplete regenerative *** expressions of the output power and thermal efficiency are obtained based on the modified irreversible Stirling cycle,and the effects of irreversible losses are analyzed to evaluate the performance of the proposed *** indicate that the efficiency of the modified cycle is much lower than that of the ideal Stirling cycle with an isothermal *** the increase of the average heat transfer temperature difference,there exists an optimum value for the power of the irreversible *** optimum power of the model was obtained for varying thermodynamic parameters by optimizing the average heat transfer temperature difference between the hot and cold *** optimize the irreversible model,the multi-objective optimization analysis is carried out based on NSGA-Ⅱ,which results in an optimized output power of 40.87 kW and an optimized thermal efficiency of 44%.

关键词： stirling cycle regenerative processes isopotential processes multi-objective optimization finite time thermodynamics

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Modulated-ISRJ rejection using online dictionary learning for synthetic aperture radar imagery

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Journal of Systems Engineering and Electronics 2024年第2期35卷 316-329页

作者： wei Shaopeng ZHANG lei LU Jingyue LIU Hongwei College of Oceanography and Space Informatics China University of Petroleum(East China)Qingdao 266580China School of Electronics Engineering Xidian UniversityXi’an 710071China School of Electronics and Communication Engineering Shenzhen Campus of Sun Yat-sen UniversityGuangzhou 518107China School of Computer Science and Technology Xidian UniversityXi’an 710071China

In electromagnetic countermeasures circumstances,synthetic aperture radar(SAR)imagery usually suffers from severe quality degradation from modulated interrupt sampling repeater jamming(MISRJ),which usually owes considerable coherence with the SAR transmission waveform together with periodical modulation *** paper develops an MISRJ suppression algorithm for SAR imagery with online dictionary *** the algorithm,the jamming modulation temporal properties are exploited with extracting and sorting MISRJ slices using fast-time *** dictionary learning is followed to separate real signals from jamming *** the learned representation,time-varying MISRJs are suppressed *** simulated and real-measured SAR data are also used to confirm advantages in suppressing time-varying MISRJs over traditional methods.

关键词： synthetic aperture radar(SAR) modulated interrupt sampling jamming(MISRJ) online dictionary learning

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