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Atomistic simulations of twin facets associated with three-dimensional{1011}twins in magnesium

Journal of Magnesium and Alloys 2025年第2期13卷 626-639页

作者： Qiyu Zeng Mingyu Gong Houyu Ma Yao Shen Jian-feng Nie Jian Wang Yue Liu State Key Lab of Metal Matrix Composites School of Materials Science and EngineeringShanghai Jiao Tong UniversityShanghai 200240China Center for High-resolution Electron Microscopy(CHEM) School of Physical Science and TechnologyShanghai Tech UniversityShanghai 201210China Department of Materials Science and Engineering Monash UniversityVictoria 3800Australia Department of Mechanical&Materials Engineering University of Nebraska-LincolnLincolnNE 68583USA

Twinning is a deformation mechanism that creates three-dimensional(3D)twin domains through the migration of twin *** occurs via the nucleation and glide of twinning disconnections(TDs),which can pile up to create twin facets.A comprehensive under-standing of twin facets associated with 3D twins,including their atomic structures and energies,is crucial for understanding deformation *** this study,we propose a molecular statics/dynamics(MS/MD)approach to determine characteristic twin facets enclosing 3D non-equilibrium/equilibrium{1011}twin domains,which has been much less studied than the counterpart{1012}twin *** stability of different TD pile-up arrangement with varying line senses informs the morphology of 3D non-equilibrium twins,which are bounded by{1010}_(T)||{1013}_(M),{1011}_(T)||{0002}_(M)and{1013}_(T)||{1013}_(M)coherent facets associated with pile-up of edge TDs,and discrete non-edge TDs aligned along CTBs with their line senses parallel to<4513>,<1101>,<5416><2113>or<1012>*** of semi-coherent facets of equilibrium twins is accompanied by rearrangement of TDs around misfit dislocations.3D equilibrium{1011}twins may comprise{1011}_(T)||{0002}_(M),{1457}_(T)||{3419}_(M),{1657}_(T)||{5617}_(M),{1433}_(T)||{3413}_(M),{0110}_(T)||{0111}_(M)and{0221}_(T)||{0221}_(M)semi-coherent facets in<1210>,<4513>,<1101>,<5416>,<2113>and<1012>axes,respectively.

关键词： Twinning Twin boundary Twinning disconnection Molecular dynamics

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Electrocatalysis for sustainable nitrogen management: materials innovation for sensing, removal and upcycling technologies

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science China Chemistry 2025年第6期 2322-2342页

作者： Mei Yi Hongmei Li Minghao Xie Panpan Li Zhaoyu Jin Guihua Yu Institute of Fundamental and Frontier Sciences University of Electronic Science and Technology of China College of Materials Science and Engineering and College of Chemistry Sichuan University Materials Science and Engineering Program and Walker Department of Mechanical Engineering The University of Texas at Austin

The global nitrogen cycle holds immense importance due to its crucial role in supporting life, supplying vital nutrients for plant growth, preserving environmental balance, and enabling the proper functioning of ecosystems. However, human activities frequently disrupt this cycle, leading to the accumulation of nitrates and nitrites in water bodies. This accumulation causes environmental pollution and health risks. Traditional methods for treating nitrogen pollution, including biological, physical, and chemical approaches, have inherent limitations. In recent years, electrocatalysis has emerged as a promising and sustainable approach for nitrogen management. This technology offers superior efficiency, high selectivity, and environmental *** not only enables accurate detection of nitrogen pollutants in the environment but also facilitates their conversion into harmless nitrogen gas. Moreover, recent advancements have focused on the upcycling of nitrogen pollutants into valuable compounds,such as ammonia and urea. In this comprehensive review, we showcase the applications of electrocatalysis in sustainable nitrogen management. Specifically, we highlight its use in the sensing, removal, and upcycling of major nitrogen pollutants,including nitrate（NO3-）, nitrite（NO2-）, and nitric oxide（NO）. We discuss the use of catalysts, such as Pd alloys, Cu-based, and Fe-based materials, in electrochemical sensing and catalysis. Additionally, we explore recent advancements in the conversion of nitrogen pollutants into valuable compounds like ammonia and urea. The review also addresses current challenges and future opportunities in the field, including innovations in sensor and catalyst design, as well as large-scale treatment strategies. We anticipate that these perspectives will provide profound insights for effective nitrogen pollution control and sustainable utilization of nitrogen resources.

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Abundant vacancies induced high polarization-attenuation effects in flower-like WS2 microwave absorbers

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Journal of materials science & Technology 2024年第27期194卷 193-202页

作者： Jing Wang Yuping Wang Junye Cheng Yiru Fu Yao Li Wangli Nie Jingwei Wang Bin Liu Deqing Zhang Guangping Zheng Maosheng Cao School of Materials Science and Engineering Qiqihar UniversityQiqihar 161006China Department of Materials Science Shenzhen MSU-BIT UniversityShenzhen 517182China State Key Laboratory of Chemical Resource Engineering Beijing Advanced Innovation Center for Soft Matter Science and EngineeringCollege of ChemistryBeijing University of Chemical TechnologyBeijing 100029China Department of Mechanical Engineering Hong Kong Polytechnic UniversityHung HomKowloonHong KongChina School of Materials Science and Engineering Beijing Institute of TechnologyBeijing 100081China

Defect engineering could provide new ideas for the design of transition metal disulfide electromagnetic wave(EMW)absorbers with high *** the effects of dipoles on impedance matching and EMW absorption are crucial for the development of novel absorbers,the polarization attenuation depen-dence on defect engineering should be understood at micro-and *** this paper,it is found that the defect-rich WS2 nanoflowers synthesized by the cold plasma method possess excellent EMW absorption *** plasma treatment of materials is easy to perform and maintains the original shape of the material to a high *** formation of defects results in abundant electrochemically ac-tive sites,increased multiple reflection losses,improved dielectric properties and impedance matching in the *** RL_(min) of the defect-rich material with a thickness of 3.19 mm is as high as−54.36 dB at 8.16 GHz,and the effective absorption bandwidth is 4.72 *** results reveal that the formation of defective vacancies enhances the effects of dipole polarization of the material on improving its EMW ab-sorption ***,this work provides not only a facile preparation route for novel EMW-absorbing materials,but also a new strategy for tunning defects in transition metal disulfides.

关键词： Defect engineering Cold plasma Electromagnetic wave absorption Transition metal disulfides

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Light-harvesting properties of photocatalyst supports-no photon left behind

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npj Computational materials 2024年第1期10卷 703-713页

作者： Athanasios A.Tountas Anselm Dreher Wenjie Zhou Abhinav Mohan Nazir P.Kherani Geoffrey A.Ozin Mohini M.Sain University of Toronto Department of Chemical Engineering and Applied ChemistryTorontoONCanada Karlsruhe Institute of Technology Institute for Micro Process Engineering(IMVT)KarlsruheGermany California Institute of Technology Department of Mechanical and Civil EngineeringPasadenaCA91106USA University of Toronto Department of Mechanical and Industrial Engineering TorontoTorontoONCanada University of Toronto Department of Materials Science and EngineeringTorontoONCanada University of Toronto Department of ChemistryTorontoONCanada

In this work,we set out to elucidate the light-harvesting properties of various random and ordered photocatalyst supports(PSs)with different macropore *** accomplish this,we propose two studies of increasing relevance,enabled by computed tomography(CT)reconstructions and raytracing COMSOL Multiphysics simulations:(a)a 360-degree light release study approximating a PS situated within a compound parabolic concentrator(CPC)or cylindrical LED reactor with open ends;and(b)the same systemas before but with closed *** ordered geometry is of interest,as it can be 3D printed at scale with a tailored morphology and porosity,and it can potentially be refined using machine learning models to optimize its light-harvesting *** will be shown,the local volumetric light absorption(LVLA)data suggests that an ordered PSwith amore open pore interior and a smaller pore exterior would begin to approach the more isophotonic light-harvesting properties of random PSs.

关键词： properties catalyst ordered

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Intermittent oxidation kinetics and metal/oxide interfacial undulation

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Physical Review B 2024年第8期110卷 085402-085402页

作者： Dongxiang Wu Xianhu Sun Judith C. Yang Guangwen Zhou Department of Mechanical Engineering & Materials Science and Engineering Program Department of Chemical and Petroleum Engineering

The phenomenon of oxygen adsorption induced surface restructuring is widespread across various metal-oxygen systems, yet its impact on initiating bulk oxide formation remains largely unexplored. Through in situ atomic-resolution electron microscopy observations of surface oxidation of Cu(110) and Cu85Au15(110), we unveil intermittent oxide-film growth modulated by oxygen-induced surface restructuring. This modulation is evidenced by repeated pinning of the Cu2O growth front at isolated Cu columns of the c(6×2)-O reconstruction, owing to required long-range diffusion of Cu and O atoms to the Cu2O growth front. We reveal that Cu vacancies, generated at the Cu2O growth front, are injected into the Cu2O/Cu interface, inducing hill and valley undulation of the Cu2O film. In contrast, atomic vacancies produced during the Cu85Au15(110) oxidation preferentially migrate into interfaces between Au-rich and Au-poor regions in the bulk, resulting in a flat and adherent Cu2O film. These findings demonstrate the critical role of oxygen-induced surface restructuring in modulating oxide film growth kinetics and the manipulability of the fate of injected vacancies by alloying, thereby offering insights applicable to a broader range of metal-oxygen systems for fine-tuning oxidation kinetics and enhancing oxide/metal interfacial adhesion.

关键词： Surface & interfacial phenomena Surface reconstruction Surface growth Density functional theory Transmission electron microscopy

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Improving thermal stability and creep resistance by Sc addition in near-αhigh-temperature titanium alloy

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Journal of materials science & Technology 2024年第16期183卷 1-11页

作者： Xiuyang Zhong Tongsheng Deng Wenlong Xiao Xiaochun Liu Zhi Liu Yucheng Yang Olanrewaju A.Ojo Faculty of Materials Metallurgy and Chemistry Jiangxi University of Science and TechnologyGanzhou 341000China School of Materials Science and Engineering Beihang UniversityBeijing 100191China Institute of Metals College of Materials Science and EngineeringChangsha University of Science&TechnologyChangsha 410004China Department of Mechanical Engineering University of ManitobaWinnipegMB R3T 5V6Canada

High-temperature titanium alloys’thermal stability and creep resistance are significant during service in high *** study systematically investigated the thermal stability and mechanical properties of Ti-6.5A1-2.5Sn-9Zr-0.5Mo-1Nb-1W-0.3Si-xSc(x,0-0.5 wt.%)at 650°*** lamellar secondaryαphase is refined and the formation of Sc_(2)O_(3)is increased with the increasing scandium(Sc)additions,which im-proves the strength of the alloy,while excessive Sc_(2)O_(3)becomes the crack source and deteriorates the *** oxygen content in the matrix is reduced by the interaction between Sc and oxygen,in-hibiting the growth of the Ti3 Al phase and improving the thermal stability of the ***,Sc accelerates the dissolution of the residualβphase and precipitation of fine,diffusely distributed ellip-soidal silicides,which strongly prevents dislocation *** enhancement of creep resistance for the Sc-containing alloy is attributed to the refined lamellar secondaryαphases,Sc_(2)O_(3)particles,Ti3 Al phase,and silicides,especially the precipitated ***,the 0.3 Sc alloy shows optimal ther-mal stability(the plasticity loss rate 17.3%)and creep resistance(steady-state creep rate 4.4×10^(-7) s^(-1)).The investigation results provide new insights into the mechanism and thermal stability improvement in high-temperature titanium alloys modified by rare earth(RE).

关键词： Titanium alloy Creep Microstructure Silicide Scandium

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Investigating and Mitigating Failure Modes in Physics-Informed Neural Networks(PINNs)

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Communications in Computational Physics 2023年第5期33卷 1240-1269页

作者： Shamsulhaq Basir Mechanical Engineering and Materials Science Department at the University of Pittsburgh PittsburghPA 15261USA

This paper explores the difficulties in solving partial differential equations(PDEs)using physics-informed neural networks(PINNs).PINNs use physics as a regularization term in the objective ***,a drawback of this approach is the requirement for manual hyperparameter tuning,making it impractical in the absence of validation data or prior knowledge of the *** investigations of the loss landscapes and backpropagated gradients in the presence of physics reveal that existing methods produce non-convex loss landscapes that are hard to *** findings demonstrate that high-order PDEs contaminate backpropagated gradients and hinder *** address these challenges,we introduce a novel method that bypasses the calculation of high-order derivative operators and mitigates the contamination of backpropagated ***,we reduce the dimension of the search space and make learning PDEs with non-smooth solutions *** method also provides a mechanism to focus on complex regions of the ***,we present a dual unconstrained formulation based on Lagrange multiplier method to enforce equality constraints on the model’s prediction,with adaptive and independent learning rates inspired by adaptive subgradient *** apply our approach to solve various linear and non-linear PDEs.

关键词： Constrained optimization Lagrangian multiplier method Stokes equation convection equation convection-dominated convection-diffusion equation heat transfer in composite medium Lid-driven cavity problem

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TiO_(2)@C catalyzed hydrogen storage performance of Mg-Ni-Y alloy with LPSO and ternary eutectic structure

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Journal of Magnesium and Alloys 2024年第2期12卷 767-778页

作者： Wenjie Song Wenhao Ma Shuai He Wei Chen Jianghua Shen Dalin Sun Qiuming Wei Xuebin Yu College of Mechanical and Electrical Engineering Shaanxi University of Science and TechnologyXi’anShaanxi 710021China Department of Materials Science Fudan UniversityShanghai 200438China School of Aeronautics Northwestern Polytechnical UniversityXi’anShaanxi 710072China Department of Mechanical Engineering&Engineering Science the University of North Carolina at CharlotteCharlotteNorth Carolina 28223United States of America

A designed Mg_(88.7)Ni_(6.3)Y_(5)hydrogen storage alloy containing 14H type LPSO(long-period stacking ordered)and ternary eutectic structure was prepared by regulating the alloy composition and *** hydrogen storage performance of the alloy was improved by adding nano-flower-like TiO_(2)@C *** decomposition of the LPSO structure during hydrogenation led to the formation of plenty of nanocrystals which provided abundant interphase boundaries and activation *** nanoscale TiO_(2)@C catalyst was uniformly dispersed on the surface of alloy particles,and the"hydrogen overflow''effect of TiO_(2)@C accelerated the dissociation and diffusion of hydrogen on the surface of the alloy *** a result,the in-situ endogenous nanocrystals of the LPSO structure decomposition and the externally added flower-like TiO_(2)@C catalyst uniformly dispersed on the surface of the nanoparticles played a synergistic catalytic role in improving the hydrogen storage performance of the Mg-based *** the addition of the TiO_(2)@C catalyst,the beginning hydrogen desorption temperature was reduced to 200℃.Furthermore,the saturated hydrogen absorption capacity of the sample was 5.32 wt.%,and it reached 4.25 wt.%H_(2) in 1 min at 200℃and 30 bar.

关键词： Hydrogen storage Mg LPSO TiO_(2)@C Synergistic catalysis

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Design of FeSiBPCu soft magnetic alloys with good amorphous forming ability and ultra-wide crystallization window

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Journal of materials science & Technology 2023年第16期147卷 124-131页

作者： Xingdu Fan Tao Zhang Weiming Yang Junhua Luan Zengbao Jiao Hui Li Jiangsu Key Laboratory for Advanced Metallic Materials School of Materials Science and EngineeringSoutheast UniversityNanjing 211189China Institute of Massive Amorphous Metal Science China University of Mining and TechnologyXuzhou 221116China Center for Advanced Structural Materials Department of Mechanical and Biomedical EngineeringCollege of Science and EngineeringCity University of Hong KongKowloonHong KongChina Department of Mechanical Engineering The Hong Kong Polytechnic UniversityHong KongChina School of Materials Science and Engineering Shanghai UniversityShanghai 200444China

The Fe_(81.3)Si_(4)B_(13–x)PxCu_(1.7) soft magnetic alloys with high Cu and proper P elements addition were synthesized with the aim of ensuring the amorphous forming ability(AFA)while expanding the crystallization window(CW).It is found that the atomic ratio of P/Cu of∼3 is advantageous for AFA whereas a small amount of P addition promotes the precipitation ofα-Fe grains and excessive P addition induces surface crystallization behavior of the present *** Cu concentration can expand the annealing temperature(Ta)window whereas proper P addition effectively expands the annealing time(ta)*** Fe_(81.3)Si_(4)B_(13-x)PxCu_(1.7) soft magnetic alloy was successfully synthesized with a large Ta window of up to 130°C and ta window of 90 min,which is a breakthrough for nanocrystalline alloys with high saturation *** analysis reveals that the ultra-wide CW is related to the unique nucleation mechanism,that is,theα-Fe grains are precipitated attaching to the Cu or CuP clusters and enveloping the Cu clusters,resulting in the high number density ofα-Fe *** ultra-wide CW promises the potential material in flexibly choosing the annealing process according to the performance.

关键词： Nanocrystalline alloys Amorphous forming ability Crystallization window Soft magnetic properties

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Advances in doping strategies for sodium transition metal oxides cathodes:A review

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Frontiers in Energy 2024年第2期18卷 141-159页

作者： Zhijing ZHANG Haoze ZHANG Yaopeng WU Wei YAN Jiujun ZHANG Yun ZHENG Lanting QIAN Department of Chemical Engineering Waterloo Institute of NanotechnologyUniversity of WaterlooWaterloo ON N2L 3G1Canada School of Mechanical and Automotive Engineering South China University of TechnologyGuangzhou 510640China Institute of New Energy Materials Science and Engineering School of Materials Science and EngineeringFuzhou UniversityFuzhou 350108China

The electrochemistry of cathode materials for sodium-ion batteries differs significantly from lithium-ion batteries and offers distinct ***,the progress of commercializing sodium-ion batteries is currently impeded by the inherent inefficiencies exhibited by these cathode materials,which include insufficient conductivity,slow kinetics,and substantial volume changes throughout the process of intercalation and deintercalation ***,numerous methodologies have been utilized to tackle these challenges,encompassing structural modulation,surface modification,and elemental *** paper aims to highlight fundamental principles and strategies for the development of sodium transition metal oxide ***,it emphasizes the role of various elemental doping techniques in initiating anionic redox reactions,improving cathode stability,and enhancing the operational voltage of these cathodes,aiming to provide readers with novel perspectives on the design of sodium metal oxide cathodes through the doping approach,as well as address the current obstacles that can be overcome/alleviated through these dopant strategies.

关键词： sodium-ion batteries transition metal cathode doping strategy

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