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SSRN 2024年

作者： Dai, Fu-Zhi Hao, Yan-Bo Yuan, Si-Hao Gu, Xinfu Zhu, Shipeng Hu, Jidong Xu, Yifen School of Materials Science and Engineering University of Science and Technology Beijing Beijing100083 China AI for Science Institute Beijing100084 China Science and Technology on Advanced Functional Composite Laboratory Aerospace Research Institute of Materials & Processing Technology Beijing100076 China

The melting point of a material is a foundamental property with profound implications in various field of science, engineering, and technology. Recent advances in machine learning potentials have revolutionized the field, enabling atomic-scale simulations to predict materials' melting points with ab initio accuracy. However, a simulation method that can be universally applied to any material remains elusive. In this paper, we present a generic, fully automated workflow designed to predict the melting points of materials utilizing molecular dynamics simulations. This workflow incorporates two tailored simulation situations, each addressing scenarios with and without elemental partitioning between solid and liquid phases. When the compositions of both phases remain unchanged upon melting or solidification, indicating the absence of partitioning, the melting point is identified as the temperature at which these phases coexist in equilibrium. Conversely, in cases where elemental partitioning occurs, our workflow estimates both the nominal melting point, marking the initial transition from solid to liquid, and the nominal solidification point, indicating the reverse process. To ensure precision in determining these critical temperatures, we employ an innovative temperature-volume or temperature-energy data fitting technique coupled with a carefully designed solid-liquid coexsistence initial state. This comprehensive approach offers a robust and versatile solution for predicting melting points, thereby driving advancements in materials science and technology. © 2024, The Authors. All rights reserved.

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Direct Regeneration of Spent Lithium-Ion Battery Cathodes:From Theoretical Study to Production Practice

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Nano-Micro Letters 2024年第10期16卷 304-336页

作者： Meiting Huang Mei Wang Liming Yang Zhihao Wang Haoxuan Yu Kechun Chen Fei Han Liang Chen Chenxi Xu Lihua Wang Penghui Shao Xubiao Luo National-Local Joint Engineering Research Center of Heavy Metals Pollutants Control and Resource Utilization Nanchang Hangkong UniversityNanchang 330063People's Republic of China Key Laboratory of Hunan Province for Advanced Carbon-based Functional Materials School of Chemistry and Chemical EngineeringHunan Institute of Science and TechnologyYueyang 414006People's Republic of China College of Materials Science and Engineering Central South University of Forestry and TechnologyChangsha 410004People's Republic of China School of Life Science Jinggangshan UniversityJi'an 343009People's Republic of China

Direct regeneration method has been widely concerned by researchers in the field of battery recycling because of its advantages of in situ regeneration,short process and less pollutant *** this review,we firstly analyze the primary causes for the failure of three representative battery cathodes(lithium iron phosphate,layered lithium transition metal oxide and lithium cobalt oxide),targeting at illustrating their underlying regeneration mecha-nism and *** stripping of material from the collector to obtain pure cathode material has become a first challenge in recycling,for which we report several pretreatment methods currently available for subsequent regeneration *** review and discuss emphatically the research progress of five direct regeneration methods,including solid-state sintering,hydrothermal,eutectic molten salt,electrochemical and chemical lithiation ***,the application of direct regeneration technology in production practice is introduced,the problems exposed at the early stage of the industrialization of direct regeneration technol-ogy are revealed,and the prospect of future large-scale commercial production is *** is hoped that this review will give readers a comprehensive and basic understanding of direct regeneration methods for used lithium-ion batteries and promote the industrial application of direct regeneration technology.

关键词： Spent LIBs Failure reasons Cathode recycling Direct regeneration Production practice

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Structural Evolution of LLDPE-LMW/HMW Blend during Uniaxial Deformation as Revealed by In Situ Synchrotron Radiation X-ray Scattering

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Chinese Journal of Polymer science 2021年第1期39卷 102-112,I0007页

作者： Pin-Zhang Chen Hao-Yuan Zhao Zhi-Jie Xia Qian-Lei Zhang Dao-Liang Wang Ling-Pu Meng Wei Chen National Synchrotron Radiation Laboratory Anhui Provincial Engineering Laboratory of Advanced Functional Polymer FilmCAS Key Laboratory of Soft Matter ChemistryUniversity of Science and Technology of ChinaHefei 230029China

The structural evolutions of LLDPE-LMW/HMW blend during uniaxial deformation at temperatures of 80 and 120 ℃ were investigated by the in situ synchrotron radiation small-and wide-angle X-ray scattering(SR-SAXS/WAXS). The magic sandwich echo(MSE) sequence was used to detect a virtually dead-time-free induction decay(FID) for solid-state NMR analysis. The thermal property of the blend was first checked by DSC,and the temperature dependence of the overall crystallinity was obtained by MSE-FID. The onset melting temperature is determined to be 116 ℃(DSC), and the enhanced π-flip motions in the crystalline domains are clearly observed at T>60 ℃ by MSE-FID. For deformation at 80 ℃, the lamellae become staggered in the strain-softening region as shown by the four-point SAXS pattern, whereas further deformation leads to the melting-recrystallization in the strain-hardening region. For deformation at 120 ℃, the six-point SR-SAXS signal appears just after the four-point SR-SAXS signal, which indicates the formation of new lamellae along deformation direction. In addition, no phase transition occurs in the whole deformation process at both temperatures. Current work shows the detailed temperature dependence microstructural evolution of LLDPELMW/HMW blend. This is expected to provide more structural information for correlating microscopic structure with macroscopic mechanical performance.

关键词： Polyethylene In situ SAXS/WAXS NMR Microstructural evolution

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Development of a triboelectric nanogenerator toward self-powered ocean observatory

Development of a triboelectric nanogenerator toward self-pow...

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OCEANS 2024 - Singapore, OCEANS 2024

作者： Yang, Yang Pan, Yuan Chao Feng, Haonan Liu, Chang Xin Shang, Chenjing Han, Chang Bao Institute of Deep-Sea Science and Engineering Chinese Academy of Sciences Sanya572000 China Beijing University of Technology Key Laboratory of Advanced Functional Materials Beijing100124 China Shenzhen University Shenzhen Key Laboratory of Marine Bioresource and Eco-environmental Science College of Life Science and Oceanography Shenzhen518060 China

Autonomous underwater mobile platforms usually rely on cables or batteries for energy supply, which has the problem of limited energy supply, which is not conducive to the development of distributed marine sensing networks. Here, we designed a hydrostatic pressure energy harvesting triboelectric nanogenerator (HP-TENG) for harvesting the energy of the hydrostatic pressure difference in the ocean to power the underwater equipment. HP-TENG's spiral shaft drive design and TENG module can convert differential pressure energy into mechanical energy and further into electrical energy. The HP-TENG can generate an output current of 4.41 μ A and an open-circuit voltage of 26.1 V at a compression speed of 4 ~cm / s, and the total power output in a single compression process can be significantly increased by changing the spiral angle of the shaft. In addition, the power generated by the HP-TENG can also power low-power devices, and the generated energy at a compression speed of 2 cm / s can be rectified to successfully light up 20 commercial LEDs. The results hold prospects for underwater blue energy harvesting and are expected to contribute to the development of self-powered equipment toward emerging 'smart ocean' and blue economy applications. © 2024 IEEE.

关键词： Energy harvesting

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Defect Engineering of Disordered Carbon Anodes with Ultra-High Heteroatom Doping Through a Supermolecule-Mediated Strategy for Potassium-Ion Hybrid Capacitors

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Nano-Micro Letters 2023年第3期15卷 248-265页

作者： Lei Zhao Shirong Sun Jinxin Lin Lei Zhong Liheng Chen Jing Guo Jian Yin Husam N.Alshareef Xueqing Qiu Wenli Zhang Guangdong Provincial Key Laboratory of Plant Resources Biorefinery School of Chemical Engineering and Light IndustryGuangdong University of Technology(GDUT)100 Waihuan Xi RoadPanyu DistrictGuangzhou 510006People’s Republic of China Jieyang Branch of Chemistry and Chemical Engineering Guangdong Laboratory(Rongjiang Laboratory) Jieyang 515200People’s Republic of China Key Laboratory of Dielectric and Electrolyte Functional Material Hebei Province School of Resources and MaterialsNortheastern University at QinhuangdaoQinhuangdao 066004People’s Republic of China Materials Science and Engineering Physical Science and Engineering DivisionKing Abdullah University of Science and Technology(KAUST)Thuwal 23955‑6900Saudi Arabia School of Advanced Manufacturing Research Institute of Green Chemical Engineering and Advanced MaterialsGuangdong University of Technology(GDUT)JieyangJieyang 515200People’s Republic of China

Amorphous carbons are promising anodes for high-rate potassium-ion *** low-temperature annealed amorphous carbons display unsatisfactory ***-induced defect engineering of amorphous carbons could enhance their reversible ***,most lignocellulose biomasses lack heteroatoms,making it a challenge to design highly heteroatom-doped carbons(>10 at%).Herein,we report a new preparation strategy for amorphous carbon ***/sulfur co-doped lignin-derived porous carbons(NSLPC)with ultra-high nitrogen doping levels(21.6 at%of N and 0.8 at%of S)from renewable lignin biomacromolecule precursors were prepared through a supramolecule-mediated pyrolysis *** supermolecule/lignin composite decomposes forming a covalently bonded graphitic carbon/amorphous carbon intermediate product,which induces the formation of high heteroatom doping in the obtained *** unique pyrolysis chemistry and high heteroatom doping of NSLPC enable abundant defective active sites for the adsorption of K+and improved *** NSLPC anode delivered a high reversible capacity of 419 mAh g^(-1)and superior cycling stability(capacity retention of 96.6%at 1 A g^(-1)for 1000 cycles).Potassiumion hybrid capacitors assembled by NSLPC anode exhibited excellent cycling stability(91%capacity retention for 2000 cycles)and a high energy density of 71 Wh kg^(-1)at a power density of 92 W kg^(-1).

关键词： Defect Heteroatom Active sites Supramolecule Potassium-ion hybrid capacitors

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A Generic and Automated Methodology to Simulate Melting Point

arXiv

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arXiv 2024年

作者： Dai, Fu-Zhi Yuan, Si-Hao Hao, Yan-Bo Gu, Xin-Fu Zhu, Shipeng Hu, Jidong Xu, Yifen School of Materials Science and Engineering University of Science and Technology Beijing Beijing100083 China AI for Science Institute Beijing100084 China Science and Technology on Advanced Functional Composite Laboratory Aerospace Research Institute of Materials & Processing Technology Beijing100076 China

The melting point of a material constitutes a pivotal property with profound implications across various disciplines of science, engineering, and technology. Recent advancements in machine learning potentials have revolutionized the field, enabling ab initio predictions of materials' melting points through atomic-scale simulations. However, a universal simulation methodology that can be universally applied to any material remains elusive. In this paper, we present a generic, fully automated workflow designed to predict the melting points of materials utilizing molecular dynamics simulations. This workflow incorporates two tailored simulation modalities, each addressing scenarios with and without elemental partitioning between solid and liquid phases. When the compositions of both phases remain unchanged upon melting or solidification, signifying the absence of partitioning, the melting point is identified as the temperature at which these phases coexist in equilibrium. Conversely, in cases where elemental partitioning occurs, our workflow estimates both the nominal melting point, marking the initial transition from solid to liquid, and the nominal solidification point, indicating the reverse process. To ensure precision in determining these critical temperatures, we employ an innovative temperature-volume data fitting technique, suitable for a diverse range of materials exhibiting notable volume disparities between their solid and liquid states. This comprehensive approach offers a robust and versatile solution for predicting melting points, fostering advancements in materials science and technology. Copyright © 2024, The Authors. All rights reserved.

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Electromagnetic wave absorbing properties of TMCs(TM=Ti,Zr,Hf,Nb and Ta)and high entropy(Ti0.2Zr0.2Hf0.2Nb0.2Ta0.2)C

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Journal of Materials science & technology 2021年第15期74卷 105-118页

作者： Yanchun Zhou Biao Zhao Heng Chen Huimin Xiang Fu-Zi Dai Shijiang Wu Wei Xu Science and Technology on Advanced Functional Composite Laboratory Aerospace Research Institute of Materials&Processing TechnologyBeijing100076China Henan Key Laboratory of Aeronautical Materials and Application Technology School of Material Science and EngineeringZhengzhou University of AeronauticsZhengzhou450046China Key Laboratory of Advanced Ceramics and Machining Technology of Ministry of Education School of Materials Science and EngineeringTianjin UniversityTianjin300072China Zibo Firstar New Material Incoqjorated Co.Ltd. Zibo255000China Shanghai Chenhua Science and Technology Coloration Ltd. Shanghai201804China

Electromagnetic wave(EMW)absorbing materials play a vital role in modern communication and information processing technologies to inhibit information leakage and prevent possible damages to environment and human ***,most of EMW absorbing materials are either composites of two or more phases or in the form of nanosheets,nanowires or nanofibers in order to enhance the EMW absorption performance through dielectric loss,magnetic loss and dielectric/magnetic loss ***,the combination of complex shapes/multi phases and nanosizes may compound the difficulties of materials processing,composition and interfaces control as well as performance maintenance during ***,searching for single phase materials with good stability and superior EMW absorbing properties is *** achieve this goal,the EMW absorbing properties of transition metal carbides TMCs(TM=Ti,Zr,Hf,Nb and Ta)and high entropy(Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2))C which belong to ultrahigh temperature ceramics,were investigated in this *** to the good electrical conductivity and splitting of d orbitals into lower energy t2glevel and higher energy eglevel in TMC6octahedral arrangement,TMCs(TM=Ti,Zr,Hf,Nb and Ta)exhibit good EMW absorbing ***,Hf C and Ta C exhibit superior EMW absorbing *** minimum reflection loss(RLmin)value of Hf C is-55.8 d B at 6.0 GHz with the thickness of 3.8 mm and the effective absorption bandwidth(E_(AB))is 6.0 GHz from 12.0 to 18.0 GHz at thickness of 1.9 mm;the RL_(minvalue)of Ta C reaches-41.1 d B at 16.2 GHz with a thickness of 2.0 mm and the EABis 6.1 GHz with a thickness of 2.2 ***,the electromagnetic parameters,i.e.,complex permittivity and permeability are tunable by forming single phase solid solution or high entropy(Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2))*** R_(Lminvalue)of high entropy(Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2))C is-38.5 d B at 9.5 GHz with the thickness of 1.9 mm,and the EA

关键词： Transition metal carbides High entropy ceramics Microwave absorption Electromagnetic parameters Electronic structure Crystal field theory

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A Unified Thermodynamic Model of Flow-induced Crystallization of Polymer

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Chinese Journal of Polymer science 2021年第11期39卷 1489-1495页

作者： Cui Nie Fan Peng Ting-Yu Xu Jun-Fang Sheng Wei Chen Liang-Bin Li National Synchrotron Radiation Laboratory Anhui Provincial Engineering Laboratory of Advanced Functional Polymer FilmCAS Key Laboratory of Soft Matter ChemistryUniversity of Science and Technology of ChinaHefei 230026China

We propose a unified thermodynamic model of flow-induced crystallization of polymer(uFIC),which incorporates not only the conformational entropy reduction but also the contributions of flow-induced chain orientation,the interaction of ordered segments,and the free energy of crystal nucleus and crystal ***,it clarifies the determining parameters of the critical crystal nucleus size,and is able to account for the acceleration of nucleation,the emergence of precursor,different crystal morphologies and structures induced by *** on the nucleation barrier under flow,we analyze at which condition precursor may occur and how flow affects the competition among different crystal forms such as orthorhombic and hexagonal phases of *** to the uFIC model,the different crystal morphologies and structures in the flow-temperature space have been clarified,which give a good agreement with experiments of FIC.

关键词： Flow-induced crystallization Unified thermodynamic model Flow-induced chain orientation

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Microfluidic synthesis of hollow CsPbBr_(3) perovskite nanocrystals through the nanoscale Kirkendall effect

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Nano Research 2024年第9期17卷 8487-8494页

作者： Yue Chen Xiaoyu Zhang Jinzhou Jiang Gaoyu Chen Kunhong Zhou Xinwen Zhang Fajing Li Caojin Yuan Jianchun Bao Xiangxing Xu Jiangsu Collaborative Innovation Center of Biomedical Functional Materials Jiangsu Key Laboratory of New Power BatteriesSchool of Chemistry and Materials ScienceNanjing Normal UniversityNanjing 210023China Key Laboratory for Organic Electronics and Information Displays Institute of Advanced Materials(IAM)Nanjing University of Posts and TelecommunicationsNanjing 210023China Frontiers Science Center for Flexible Electronics Institute of Flexible Electronics(IFE)Northwestern Polytechnical UniversityXi’an 710072China Jiangsu Key Laboratory for Opto-Electronic Technology School of Physics and TechnologyNanjing Normal UniversityNanjing 210023China State Key Laboratory of Coordination Chemistry School of Chemistry and Chemical EngineeringNanjing UniversityNanjing 210093China

All inorganic metal halide perovskite nanocrystals(NCs)have attracted much attention for their outstanding optoelectronic properties,which can be tuned by the composition,surface,size and morphology in ***,we report the microfluidic synthesis of hollow CsPbBr_(3)perovskite NCs through the nanoscale Kirkendall *** formation mechanism of the hollow structure(Kirkendall void)controlled by the temperature,flow rate,ratios of precursors and ligands was *** with the solid CsPbBr_(3)NCs of the same size,the hollow CsPbBr_(3)NCs exhibit blue shifts in ultraviolet-visible(UV-vis)absorption and photoluminescence(PL)spectra,and remarkably longer PL average lifetime(~98.2 ns).Quantum confinement effect,inner surface induced additional trap states and lattice strain of the hollow CsPbBr_(3)NCs were discussed in understanding their unique optoelectronic *** hollow CsPbBr_(3)NC based photodetector exhibits an outstanding negative photoconductivity(NPC)detectivity of 8.9×10^(12)*** also show potentials in perovskite NC based photovoltaic and light emitting diodes(LEDs).

关键词： perovskite nanocrystals hollow nanocrystals nanoscale Kirkendall effect microfluidic synthesis

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Achieving a large field-induced polarization and energy density in BaTiO_(3)films sputter-deposited on Si at 200℃ via a buffer-layer technique

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Journal of advanced Ceramics 2025年第3期14卷 69-78页

作者： Chao Liu Jun Ouyang Yuyao Zhao Hanfei Zhu Hongbu Cheng Zhenyan Liang Li Wang Institute of Advanced Energy Materials and Chemistry Jinan Engineering Laboratory for Multi-scale Functional MaterialsShandong Provincial Key Laboratory of Molecular EngineeringSchool of Chemistry and Chemical EngineeringQilu University of Technology(Shandong Academy of Sciences)Jinan 250353China Key Laboratory of Key Film Materials&Application for Equipments(Hunan Province) Hunan Provincial Key Laboratory of Thin Film Materials and DevicesSchool of Material Sciences and EngineeringXiangtan UniversityXiangtan 411105China Key Laboratory for Liquid–Solid Structure Evolution and Processing of Materials(Ministry of Education) School of Materials Science and EngineeringShandong UniversityJinan 250061China

Ferroelectric oxide films with a large field-induced polarization can be used in dielectric capacitors for charge or energy storage in microelectronic systems and hence have attracted intense research interest.A high processing temperature is usually required to produce a well-crystallized polar phase and hence a large polarization in the film,corresponding to a high charge or energy ***,high processing temperature not only reduces the charge‒discharge efficiency by producing a sizable remnant polarization but is also incompatible with the integration *** this study,we address this problem by creating a large field-induced polarization(~55.8μC/cm^(2))in BaTiO_(3)films sputter-deposited on Si at 200℃ via a buffer-layer *** large polarization led to a high energy density and efficiency(Wrec≈94.7 J/cm^(3),η≈78.2%@4 MV/cm).The thickness of LaNiO_(3)buffer layer was revealed to be the key factor determining the electric polarization(remnant and field-induced ones).A 50 nm LaNiO_(3)thickness,corresponding to the aforementioned polarization and energy storage performance,not only ensures proper crystallization in the BaTiO_(3)film,but also leads to an optimal combination of polycrystalline grains with a high dielectric *** latter accounts for the majority of the field-induced *** results revealed the key role of a buffer layer in tuning the microstructure of a low-temperature deposited ferroelectric oxide ***,the excellent charge/energy storage performance of these 200℃-deposited BaTiO_(3)films has provided many opportunities for this simple dielectric in microelectronics.

关键词： ferroelectric oxide films field-induced polarization BaTiO_(3) LaNiO3 energy density

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