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application of machine learning in perovskite materials and devices:A review

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Journal of Energy Chemistry 2024年第7期94卷 254-272页

作者： Ming Chen Zhenhua Yin Zhicheng Shan Xiaokai Zheng Lei Liu Zhonghua Dai Jun Zhang Shengzhong(Frank)Liu Zhuo Xu School of Electric Power Civil Engineering and ArchitectureCollege of Physics and Electronics EngineeringState Key Laboratory of Quantum Optics and Quantum Optics DevicesShanxiUniversityTaiyuan030006ShanxiChina Key laboratory of Applied Surface and Colloid Chemistry National Ministry of EducationShanxi Engineering Lab for Advanced Energy TechnologySchool of Materials Science and EngineeringShaanxi Normal UniversityXi'an 710119ShaanxiChina State Key laboratory of Catalysis Dalian National Laboratory for Clean EnergyDalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023LiaoningChina

Metal-halide hybrid perovskite materials are excellent candidates for solar cells and photoelectric *** recent years,machine learning(ML)techniques have developed rapidly in many fields and provided ideas for material discovery and *** can be applied to discover new materials quickly and effectively,with significant savings in resources and time compared with traditional experiments and density functional theory(DFT)*** this review,we present the application of ML in per-ovskites and briefly review the recent works in the field of ML-assisted perovskite ***,the advantages of perovskites in solar cells and the merits of ML applied to perovskites are ***,the workflow of ML in perovskite design and some basic ML algorithms are ***,the applications of ML in predicting various properties of perovskite materials and devices are ***,we propose some prospects for the future development of this *** rapid devel-opment of ML technology will largely promote the process of materials science,and ML will become an increasingly popular method for predicting the target properties of materials and devices.

关键词： Machine learning Perovskite materials design Bandgap engineering Stability Crystal structure

MIL-100(V) derived porous vanadium oxide/carbon microspheres with oxygen defects and intercalated water molecules as high-performance cathode for aqueous zinc ion battery

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Journal of Energy Chemistry 2024年第3期90卷 578-589,I0013页

作者： Yuexin Liu Jian Huang Xiaoyu Li Jiajia Li Jinhu Yang Kefeng Cai Shanghai Key laboratory of Development and application for Metal-Functional materials Key Laboratory of Advanced Civil Engineering MaterialsMinistry of EducationSchool of Materials Science&EngineeringTongji UniversityShanghai 201804China State Key laboratory of High Performance Ceramics and Superfine Microstructure Shanghai Institute of CeramicsChinese Academy of SciencesShanghai 201800China research Center for Translational Medicine East HospitalTongji University School of MedicineShanghai 200092China

The development of aqueous zinc ion battery cathode materials with high capacity and high magnification is still a ***,porous vanadium oxide/carbon(p-VO_(x)@C,mainly VO_(2) with a small amount of V_(2)O_(3)) core/shell microspheres with oxygen vacancies are facilely fabricated by using a vanadium-based metal-organic framework(MIL-100(V)) as a sacrificial *** unique structure can improve the conductivity of the VO_(x),accelerate electrolyte diffusion,and suppress structural collapse during ***,H_(2)O molecules are introduced into the interlayer of VO_(x) through a highly efficient in-situ electrochemical activation process,facilitating the intercalation and diffusion of zinc *** the activation,an optimal sample exhibits a high specific capacity of 464.3 mA h g^(-1) at0.2 A g^(-1) and 395.2 mA h g^(-1) at 10 A g^(-1),indicating excellent rate ***,the optimal sample maintains a capacity retention of about 89.3% after 2500 cycles at 10 A g^(-1).Density functional theory calculation demonstrates that the presence of oxygen vacancies and intercalated water molecules can significantly reduce the diffusion barrier for zinc *** addition,it is proved that the storage of zinc ions in the cathode is achieved by reversible intercalation/extraction during the charge and discharge process through various ex-situ analysis *** work demonstrates that the p-VO_(x)@C has great potential for applications in aqueous ZIBs after electrochemical activation.

关键词： Metal-organic frameworks Vanadium oxide Carbon Zn-ion batteries Electrochemical activation

Multiple factors influencing high-purity indium electrolytic refining

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Chinese Journal of Chemical Engineering 2024年第7期71卷 148-160页

作者： Hong-Qiang Fan Fei Li Hong-Xing Zheng Wu-ji Pan Mei-Zhen Wu Yashar Behnamian Ju-Bo Peng Dong-Hai Lin State Key laboratory of advanced Special Steel&School of materials Science and Engineering Shanghai UniversityShanghai 200444China Shanghai Engineering research Center for Integrated Circuits and advanced Display materials Shanghai UniversityShanghai 200444China research&Development Center Yunnan Tin Group(Holding)Limited CompanyKunming 650032China Department of Chemical and materials Engineering University of AlbertaEdmonton T6G 2V4AlbertaCanada School of Energy and materials Shanghai Key Laboratory of Engineering Materials Application and EvaluationShanghai Polytechnic UniversityShanghai 201209China

The effects of various contaminants in the electrolytic refinement of indium were investigated using a glow discharge mass spectrometer(GDMS).The effects of several factors such as the indium ion(In3+)concentration,the sodium chloride(NaCl)concentration,the current density,the gelatin concentration,the pH,and the electrode distance,were *** variations in impurity levels concerning gelatin concentration were *** the gelatin and In3+concentration were moderately positively correlated with the Pb *** Sb concentration was associated positively with the NaCl concentration,while the Ti concentration had an adverse correlation with the NaCl *** Bi element content was positively linked to the electrode *** the current density increased,Cu,Pb,and Bi impurities initially rose and then eventually ***,a critical current density of 45 A·m^(-2) was identified in this behavior.

关键词： High-purity indium Electrolysis Multiple factors Electrochemistry Purification

Multi-physical fields distribution in billet during helical electromagnetic stirring:A numerical simulation research

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China Foundry 2024年第1期21卷 51-59页

作者： Dong Pan Qing-tao Guo Kai-lun Zhang Fu-zhi Yu Yu-ying Li Yu-bao Xiao State Key laboratory of Metal materials for Marine Equipment and application Anshan 114009LiaoningChina Ansteel Beijing research Institute Co. Ltd.Beijing 102200China

Electromagnetic stirring is one of the widely applied techniques to modify the quality of casting *** from conventional rotate stirring,the helical stirring is more professional in assisting multi-dimensional flow of molten metal and eliminating solidification *** this study,the single-winding helical stirring(SWHS)was introduced,offering advantages such as smaller volume and lower electromagnetic shielding compared to traditional helical stirring *** a comprehensive numerical simulation,the stirring parameters of SWHS were adjusted to yoke inclination angle of 43°and frequency of 12 *** higher electromagnetic force and flow velocity in drawing direction,as well as the lower temperature gradient induced by the SWHS,are positive factors for homogeneous solidification of *** experimental results on Al-8%Si alloy and 0.4%C-1.1%Mn steel demonstrate that compared to rotate stirring,the SWHS process can induce better billet quality and is more effective in accelerating the equiaxed expansion and reducing element *** SWHS process can enhance the equiaxed ratio of the billet by 58.3%and reduce segregation degree of carbon element by 10.97%.Consequently,SWHS holds great promise as a potential approach for improving the quality of continuous casting billets.

关键词： billet electromagnetic stirring helical solidification element segregation numerical simulation

In situ observation of the electrochemical behavior of Li–CO_(2)/O_(2)batteries in an environmental transmission electron microscope

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Carbon Energy 2024年第4期6卷 244-255页

作者： Peng Jia Yunna Guo Dongliang Chen Jingming Yao Xuedong Zhang Jianguo Lu Yuqing Qiao Liqiang Zhang Hebei Key laboratory of Applied Chemistry College of Environmental and Chemical EngineeringYanshan UniversityQinhuangdaoChina State Key laboratory of Metastable materials Science and Technology Clean Nano Energy CenterYanshan UniversityQinhuangdaoChina State Key laboratory of Silicon and advanced Semiconductor materials School of Materials Science and EngineeringZhejiang UniversityHangzhouChina Key laboratory of Low Dimensional materials and application Technology of Ministry of Education School of Materials Science and EngineeringXiangtan UniversityXiangtanChina

Li–CO_(2)/O_(2)batteries,a promising energy storage technology,not only provide ultrahigh discharge capacity but also capture CO_(2)and turn it into renewable *** electrochemical reaction pathways'ambiguity,however,creates a hurdle for their practical *** study used copper selenide(CuSe)nanosheets as the air cathode medium in an environmental transmission electron microscope to in situ study Li–CO_(2)/O_(2)(mix CO_(2)as well as O_(2)at a volume ratio of 1:1)and Li–O_(2)batteries as well as Li–CO_(2)*** discharge reactions take place successively in the Li–CO_(2)/O_(2)–CuSe nanobattery:(I)4Li^(+)+O_(2)+4e^(−)→2Li_(2)O;(II)Li_(2)O+CO_(2)→Li_(2)CO_(3).The charge reaction proceeded via(III)2Li_(2)CO_(3)→4Li^(+)+2CO_(2)+O_(2)+4e^(−).However,Li–O_(2)and Li–CO_(2)nanobatteries showed poor cycling stability,suggesting the difficulty in the direct decomposition of the discharge *** fluctuations of the Li–CO_(2)/O_(2)battery's electrochemistry were also shown to depend heavily on O_(2).The CuSe‐based Li–CO_(2)/O_(2)battery showed exceptional electrochemical *** Li^–CO_(2)/O_(2)battery offered a discharge capacity apex of 15,492 mAh g^(−1) and stable cycling 60 times at 100 mA g^(−1).Our research offers crucial insight into the electrochemical behavior of Li–CO_(2)/O_(2),Li–O_(2),and Li–CO_(2)nanobatteries,which may help the creation of high‐performance Li–CO_(2)/O_(2)batteries for energy storage applications.

关键词： CuSe nanosheets electrochemical reaction in situ environmental transmission electron microscopy Li-CO_(2)battery Li-CO_(2)/O_(2)battery Li-O_(2)battery

In situ formed Mg(BH_(4))_(2) for improving hydrolysis properties of MgH_(2)

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Journal of Magnesium and Alloys 2024年第3期12卷 1204-1214页

作者： Yongyang Zhu Mili Liu liming Zeng Yin Wang Daifeng Wu Rui Li Qing Zhou Renheng Tang Fangming Xiao Institute of Resources Utilization and Rare Earth Development Guangdong Provincial Key Laboratory of Rare Earth Development and ApplicationGuangdong Academy of SciencesGuangzhou 510650China School of materials Science and Engineering Guangdong Provincial Key Laboratory of Advanced Energy Storage MaterialsSouth China University of TechnologyGuangzhou 510641China

The hydrolysis of MgH_(2) delivers high hydrogen capacity(15.2 wt%),which is very attractive for real-time hydrogen ***,the formation of a surface passivation Mg(OH)_(2) layer and the large excess of H_(2)O required to ensure complete hydrolysis are two key challenges for the MgH_(2) hydrolysis ***,a low-cost method is reported to synthesize MgH_(2)@Mg(BH_(4))_(2) composite via ball-milling MgH_(2) with cheap and widely available B_(2)O_(3)(or B(OH)_(3)).By adding small amounts of B_(2)O_(3),the in-situ formed Mg(BH_(4))_(2) could significantly promote the hydrolysis of MgH_(2).In particular,the MgH_(2)–10 wt%B_(2)O_(3) composite releases 1330.7 mL·g^(−1) H_(2)(close to 80%theoretical hydrogen generation H_(2))in H_(2)O and 1520.4 mL·g^(−1) H_(2)(about 95%)in 0.5 M MgCl_(2) in 60 min at 26℃ with hydrolysis rate of 736.9 mL·g^(−1)·min^(−1) and 960.9 mL·g^(−1)·min^(−1) H_(2) during the first minute of the hydrolysis,*** addition,the MgCl_(2) solution allows repeated use by filtering and exhibits high cycle stability(20 cycles),therefore leading to much reduced capacity loss caused by the excess H_(2)*** show that by introducing B_(2)O_(3) and recycling the 0.5 M MgCl_(2) solution,the system hydrogen capacity can approach 5.9 wt%,providing a promising hydrogen generation scheme to supply hydrogen to the fuel cells.

关键词： Hydrolysis MgH_(2) Mg(BH_(4))_(2) Hydrogen generation B_(2)O_(3) MgCl_(2)

The Influence of Limestone Powder and Metakaolin Co-Blending on the Hydration Process and Mechanical Properties of Q-Phase Cement

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Journal of Wuhan University of Technology(materials Science) 2024年第5期39卷 1169-1176页

作者： XIONG Xuan HE Yongjia LÜLinnü MA Jie WANG Fazhou State Key laboratory of Silicate materials for Architectures Wuhan University of TechnologyWuhan 430070China School of materials Science and Engineering Wuhan University of TechnologyWuhan 430070China Hubei Key laboratory of Theory and application of advanced materials Mechanics School of ScienceWuhan University of TechnologyWuhan 430070China China Railway Design Corporation Tianjin 300250China

A ternary system comprising Ca_(20)Al_(26)Mg_(3)Si_(3)O_(68)(Q-phase),limestone,and metakaolin is proposed,and its hydration behavior,hydration product phases,microstructure,and mechanical properties are investigated and compared with pure Q-phase *** results indicate that the ternary system exhibits exceptional and sustained compressive strength even under a 40℃environment,significantly outperforming pure *** mechanism lies in that metakaolin effectively inhibits the transformation of metastable ***,the interactions among Q-phase,limestone,and metakaolin further enhance the cementitious *** ternary system effectively addresses potential issues of strength loss in Q-phase cement application,and as a low-carbon cementitious material system,it holds promising potential applications.

关键词： Q-phase limestone metakaolin hydration compressive strength

Plasma-etching on monolithic MOFs-based MIM filter boosted chemical sensing

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Nano research 2024年第4期17卷 2800-2807页

作者： Jianxi Liu Li Feng Zhihuan Li Yang Wu Feng Zhou Yadong Xu research&Development Institute Northwestern Polytechnical University in ShenzhenShenzhen 518057China State Key laboratory of Solidification Processing Center of Advanced Lubrication and Seal MaterialsSchool of Materials Science and EngineeringNorthwestern Polytechnical UniversityXi’an 710072China Yantai Zhongke research Institute of advanced materials and Green Chemical Engineering Shandong Laboratory of Advanced Materials and Green Manufacturing at YantaiYantai 264006China State Key laboratory of Solid Lubrication Lanzhou Institute of Chemical PhysicsChinese Academy of SciencesLanzhou 730000China

Metal-insulator-metal(MIM)cavity as a lithography-free structure to control light transmission and reflection has great potential in the field of optical ***,the dense top metal layer of the MIM prohibits any external medium from entering the dielectric insulation layer,which limits the application of the cavity in the sensing ***,we demonstrate a series of monolithic metal-organic frameworks(MOFs)based MIM cavities,which are treated by plasma etching to provide channels for chemical diffusion and to advance *** modulate the bandwidth of the MIM filters by controlling the MOF thickness as insulator *** plasma-etching is applied to build channels on the top metal layer without altering their saturation and brightness for chemical sensing *** etching time regulates the number and size of channels on the top metal *** behavior is demonstrated on the plasma-etched MOFs-based MIM cavity when external chemicals diffuse in the *** addition,we generate patterned structure of the MOFs-based MIM cavity via plasma-mask method,which can transfer to different substrates and produce a controllable structure color change for chemical *** MIM cavity may promote the advancement and applications of structural color in security imaging,color display,information anticounterfeiting,and color printing.

关键词： metal-organic frameworks(MOFs) spin-coating metal-insulator-metal filter patterns sensing

Thin-walled and large-sized magnesium alloy die castings for passenger car cockpit:application,materials,and manufacture

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China Foundry 2024年第5期21卷 525-545页

作者： Lei Zhan Yu-meng Sun Yang Song Chun-hua Kong Kai Ma Bai-xin Dong Hong-yu Yang Shi-li Shu Feng Qiu School of Automotive Engineering Jilin Communication PolytechnicChangchun 130012China Key laboratory of Automobile materials of Ministry of Education School of Materials Science and EngineeringNanling CampusJilin UniversityChangchun 130025China

In order to effectively reduce energy consumption and increase range mile,new energy vehicles represented by Tesla have greatly aroused the application of integrated magnesium(Mg)alloy die casting technology in ***,the application of Mg alloys in automobiles,especially in automotive cockpit components,is quite extensive,while it has almost disappeared for a period of time due to its relatively high cost,causing a certain degree of information loss in the application technology of Mg alloy parts in *** rapid development of automotive technology has led to a higher requirement for the automotive components compared with those traditional ***,whatever the components themselves,or the Mg alloy materials and die casting process have to face an increasing challenge,needing to be *** addition,owing to its high integration characteristics,the application of Mg alloy die casting technology in large-sized and thin-walled automotive parts has inherent advantages and needs to be expanded ***,it necessitates exploring advance Mg alloys and new product structures and optimizing die casting *** article summarizes and analyzes the development status of thin-walled and large-sized die casting Mg alloy parts in passenger car cockpit and corresponding material selection methods,die casting processes as well as mold design ***,this work will aid researchers in establishing a comprehensive understanding of the manufacture of thin-walled and large-sized die casting Mg alloy parts in automobile *** will also assist them in developing new Mg alloys with improved comprehensive performance and new processes to meet the high requirements for die casting automotive components.

关键词： Mg alloys thin wall large size automotive part die casting