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Structures and energetics of semicoherent interfaces of precipitates in hcp/bcc systems:A molecular dynamics study

Journal of Materials science & technology 2021年第8期67卷 50-60页

作者： Jin-Yu Zhang Fu-Zhi Dai Zhi-Peng Sun Wen-Zheng Zhang Key Laboratory of Advanced Materials(MOE) School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China Science and Technology of Advanced Functional Composite Laboratory Aerospace Research Institute of Materials&Processing TechnologyBeijing 100076China Science and Technology on Reactor System Design Technology Laboratory Nuclear Power Institute of ChinaChengdu 610041China

α/β(hcp/bcc)interfaces are of great importance in the microstructure development and the mechanical properties of titanium and zirconium *** work contributes to the study of interface energetics and interfacial structures of the precipitate in the hcp/bcc system based on a simulation study using molecular statics(MS)and molecular dynamics(MD).The input orientation relationship(OR)was calculated based on the O-line *** on the energy of the interfaces containing the invariant line(IL),two preferred facets were determined by the Wulff construction,which explained the observed orientations of the habit plane(HP)and the side facet(SF).The deviation of the observed precipitate morphology from the equilibrium shape was discussed in terms of interface *** structures of the interfaces surrounding a three-dimensional(3 D)precipitate,including the preferred facets and the end face,were obtained at the atomic *** simulated dislocation structures and atomic structures in these interfaces are in good agreement with those of the experimental observations for Ti-Cr alloys.A method was suggested for modifying the O-cell structure with the guidance of the relaxed structure,yielding consistency between the calculated dislocation structure based on the generalized O-element approach and the simulation results.

关键词： Interface Misfit dislocation Precipitate

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Epitaxial growth of Cu_(2-x)Se on Cu(220)crystal plane as high property anode for sodium storage

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Chinese Chemical Letters 2024年第7期35卷 519-523页

作者： Zhijia Zhang Shihao Sun Yuefang Chen Yanhao Wei Mengmeng Zhang Chunsheng Li Yan Sun Shaofei Zhang Yong Jiang School of Materials Science and Engineering Institute of Quantum Materials and DevicesState Key Laboratory of Separation Membrane and Membrane ProcessesTiangong UniversityTianjin 300387China School of Chemistry and Life Sciences Suzhou University of Science and TechnologySuzhou 215009China Key Laboratory of Advanced Electrode Materials for Novel Solar Cells for Petroleum and Chemical Industry of China Suzhou University of Science and TechnologySuzhou 215009China Hebei Key Laboratory of Flexible Functional Materials/Hebei Key Laboratory of Material Near-Net Forming Technology School of Materials Science and EngineeringHebei University of Science and TechnologyShijiazhuang 050018China

Three-dimentional(3D)transition metal selenides with sufficient channels could produce significant superiority on enhancing reaction kinetics for sodium-ion ***,the thorough exploration of 3D architecture with a facile strategy is still *** we report that a polycrystalline Cu_(2-x)Se film was epitaxial grown on(220)facets-exposed Cu by direct selenization of a nanoporous Cu skeleton,which is obtained by dealloying rolled Cu Mn@Cu alloy *** functional theory calculation result shows strong adsorption energy for Se atoms on Cu(220)planes during selenization reaction,rendering a low energy *** virtue of this core-shell 3D nanoporous architecture to offer abundant active sites and endow fast electron/ion transportation,the nanoporous Cu_(2-x)Se@Cu-0.15 composite electrode exhibits remarkable sodium-ion storage properties with high reversible capacity of 950.6μAh/cm^(2)at 50μA/cm^(2),suprior rate capability of 457.6μAh/cm^(2)at 500μA/cm^(2),as well as an ultra-long stability at a high current *** investigation reveals that the electrochemical reaction is a typical conversion-type reaction with different *** novel electrode synthetic strategy provides useful instructions to design the high-performance anode material for sodium-ion batteries.

关键词： Cu_(2)se 3D architecture Anode materials Density functional theory calculation Sodium-ion battery

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Self-template synthesis of peapod-like MnO@N-doped hollow carbon nanotubes as an advanced anode for lithium-ion batteries

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Rare Metals 2023年第3期42卷 929-939页

作者： Yan-Ping Liu Chen-Xi Xu Wen-Qing Ren Li-Ying Hu Wen-Bin Fu Wei Wang Hong Yin Bin-Hong He Zhao-Hui Hou Liang Chen Key Laboratory of Hunan Province for Advanced Carbon-Based Functional Materials School of Chemistry and Chemical EngineeringHunan Institute of Science and TechnologyYueyang 414006China College of Chemistry and Chemical Engineering Hunan UniversityChangsha 410082China School of Materials Science and Engineering Georgia Institute of TechnologyAtlanta 30332USA

The exploration of low-cost and high-performance transition metal oxides/carbon(TMOs/C)-based anodes to replace commercial graphite is still a huge challenge for the development of lithium-ion batteries(LIBs).In this work,MnO@N-doped hollow carbon nanotubes(MnO@NHCNT-v,v refers to the adding volume of pyrrole)hybrids are successfully prepared by a facile selftemplate strategy using Mn3O4 nanotubes(Mn3O4 NT)and pyrrole(PY)as the *** morphology,structure and composition of these MnO@NHCNT-v samples are systematically *** the effect of PY adding amounts on the synthesis of MnO@NHCNT-v samples is also *** results show that the Mn_(3)O_(4) NT works as a self-template,which releases Mn3+and guides the growth of polypyrrole(PPY)on Mn_(3)O_(4) ***,it is demonstrated that the synthesis of MnO@NHCNTv hybrids can be well regulated by the added PY *** a result,MnO@NHCNT-1 hybrid not only makes a good balance on the proportion of MnO and carbon matrix but also simultaneously obtains unique peapod-like structure and successful N doping in NHCNT,resulting in good electrical contact between the two components,enhanced chemical binding by Mn-N-C bonds and enough void space inside its *** from these merits,the resulting MnO@NHCNT-1 hybrid exhibits outstanding cycling stability and rate capability when used as a LIBs *** work offers a good guidance on the design and preparation of low-price and high-performance TMOs/C-based LIBs anodes.

关键词： Self-template strategy Peapod-like structure N doping MnO@N-doped hollow carbon nanotubes(MnO@NHCNT) Lithium storage performance

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An Iron-Based High-Entropy Alloy with Highly Efficient Degradation for p-Nitrophenol

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Acta Metallurgica Sinica(English Letters) 2022年第10期35卷 1653-1664页

作者： Shenghui Xie Xiang Liao Xierong Zeng Haipeng Yang Liang He Research Center for Interfacial Engineering of Functional Materials Engineering Laboratory for Advanced Technology of Ceramic and Shenzhen Key Laboratory of Special Functional MaterialsCollege of Materials Science and EngineeringShenzhen UniversityShenzhen518060China CCL Manufacturing(Shenzhen)Limited Shenzhen518104China

High-entropy alloys(HEAs)have attracted widespread attention due to their excellent mechanical ***,their functional properties arising from the supersaturated solid solution state can be *** oxidation processes(AOPs)are considered to be an effective method for decomposing organic pollutants,and HEAs are proposed as effective candidates for AOP ***,several HEAs used for organic pollutant degradation are prepared through mechanical *** this work,FeAlCoNi and FeAlCoNiB Fenton-like catalysts were prepared by single roll melt spinning and subsequent ball milling *** found that the FeAlCoNiB HEA exhibits highly efficient degradation for p-nitrophenol(p-NP).The degradation efficiency of FeAlCoNiB is 120 times higher than that of FeAlCoNi,which confirms that boron functions effectively during the degradation *** has a better degradation efficiency than pure iron powder and a degradation efficiency comparable to that of the amorphous Fe_(78)Si_(11)B_(11) ***,the degradation efficiency of FeAlCoNiB_(X) increases(k values from 0.13 to 0.55 min^(−1))when the boron content increases from an X value of 0.25 to *** speculate that Fe_(2)B favors the degradation process and promotes zero-valent iron to decompose organic pollutants through a galvanic cell *** p-NP degradation pathways are proposed after LC–MS *** study provides a new series of HEA Fenton-like catalysts,which have the potential to be prepared into bulk devices for industrial applications.

关键词： High-entropy alloys(HEAs) advanced oxidation processes(AOPs) Galvanic cell effect Degradation Organic pollutants

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Experimental determination of the Young’s modulus of individual single-walled carbon nanotubes with single chirality

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Nano Research 2024年第8期17卷 7522-7532页

作者： Jianlin Sun Xiao Zhang Yanchun Wang Mingming Li Xiaojun Wei Huaping Liu Weiya Zhou Beijing National Laboratory for Condensed Matter Physics and Institute of PhysicsChinese Academy of SciencesBeijing 100190China School of Physical Sciences and College of Materials Science and Optoelectronic Technology University of Chinese Academy of SciencesBeijing 100049China Songshan Lake Materials Laboratory Dongguan 523808China Beijing Key Laboratory for Advanced Functional Materials and Structure Research Beijing 100190China

One-dimensional carbon nanotube(CNT)exhibits excellent mechanical properties and is considered to be an ideal candidate material for the space ***,subtle changes in its chirality strongly affect its physical and chemical properties,including mechanical properties(such as Young's modulus,YM).Theoretical studies reveal that the YMs of perfect single-walled carbon nanotubes(SWCNTs)are in the order of TPa and related to their ***,due to the lack of SWCNTs samples with well-defined structures and the difficulties in mechanical tests on individual SWCNTs,the theoretical correlations between YM and structure of SWCNTs have not been verified and are still in debate,which directly influences the practical utilization of the excellent mechanical properties of *** this work,we have developed an experimental method to measure the YM of an individual micrometer-scale suspended CNT by atomic force microscopy.A distinct regularity is found between the YM and chirality(i.e.,chiral angle and diameter)of SWCNT in the experiment for the first *** comparing the YMs of SWCNTs with similar diameters and different chiral angles,it manifests that the SWCNT with a near zigzag configuration has a larger *** finding suggests that the effect of SWCNT’s structures on the YMs cannot be *** developed method of measuring YMs of SWCNTs will be valuable for further experimental research on the inherent physical and chemical properties of SWCNTs.

关键词： Young's modulus single-walled carbon nanotubes single chirality atomic force microscopy

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Rapid prediction of effective absorption bandwidth in PEEK/CF additive manufacturing metastructure via interpretable machine learning

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Journal of Materials science and technology 2025年 239卷 307-319页

作者： Gao, Shuailong Dong, Huaiyu Zhang, Yuhui Sun, Yingjian Yu, Chen Wang, Zhichen Zhang, Haofeng Huang, Yixing Li, Ying Beijing Key Laboratory of Lightweight Multi-functional Composite Materials and Structures Institute of Advanced Structure Technology Beijing Institute of Technology Beijing100081 China

The development of machine learning has provided a new perspective for the design of electromagnetic metastructures, particularly in the rapid design of key performance metrics such as effective absorption bandwidth. Traditional methods, grounded in electromagnetic theory and empirical approaches, often lacked sufficient flexibility and adaptability. In this work, three types of machine learning models were developed to establish the relationship between effective absorption bandwidth and structural parameters. The results indicated that the random forest model achieved the most accurate and efficient design for this task. Then, the additive manufacturing optimal metastructure obtained using this approach outperformed existing designs in terms of both effective absorption bandwidth and reflectivity, while also exhibiting superior radar stealth performance and mechanical load-bearing capacity. Furthermore, through interpretable machine learning and data analysis, the intrinsic mechanisms underlying the relationship between effective absorption bandwidth and structural parameters were revealed. Overall, this work introduced a novel approach to metastructure design and enhanced the understanding of the relationship between structural parameters and electromagnetic properties, providing a key foundation for future design. © 2025

关键词： Bearings (machine parts)

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Dielectric–magnetic manipulation of reduced graphene oxide permittivity for enhanced electromagnetic wave absorption

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Journal of advanced Ceramics 2024年第12期13卷 1974-1984页

作者： Kaili Zhang Zhen Wang Yuefeng Yan Guansheng Ma Renchao Che Dechang Jia Xiaoxiao Huang Yu Zhou State Key Laboratory of Precision Welding&Joining of Materials and Structures Harbin Institute of TechnologyHarbin 150001China School of Materials Science and Engineering Harbin Institute of TechnologyHarbin 150001China MIIT Key Laboratory of Advanced Structural-Functional Integration Materials&Green Manufacturing Technology Harbin Institute of TechnologyHarbin 150001China Laboratory of Advanced Materials Shanghai Key Lab of Molecular Catalysis and Innovative MaterialsFudan UniversityShanghai 200438China

Graphene is a promising electromagnetic wave absorption(EMWA)material because of its structural designability,controllable electromagnetic properties,and excellent ***,the impedance mismatch caused by high conductivity and dielectric properties has seriously hindered the application of graphene in the EMWA *** this work,based on the dielectric dispersion behavior of ideal broadband absorption as a guide,a Fe microsheet/reduced graphene oxide(Fe/RGO)composite was prepared by simple hydrothermal and thermal reduction *** permittivity of RGO is optimized by adjusting the content of anisotropic Fe microsheets,and a balance between attenuation ability and impedance matching is *** calculations and off-axis electron holography results reveal that the abundant polar sites and heterogeneous interfaces of Fe and RGO enhance the dipole and interface *** threedimensional(3D)conductive network structure contributes to multiple reflections of incident electromagnetic waves and conduction *** natural and exchange resonances and eddy current loss caused by anisotropic Fe microsheets further increase magnetic *** on the dielectric-magnetic loss mechanism and good impedance matching,Fe/RGO achieves a minimum reflection loss(RL_(min))of−67.95 dB at 8.48 GHz and a maximum effective absorption bandwidth(EAB_(max))of 6.91 GHz(11.09–18 GHz)with a low filling content of 10 wt%.In addition,Fe/RGO has excellent radar stealth performance,with a radar cross section(RCS)of−31.21 dBm^(2) at 0°.Therefore,the proposed strategy and theoretical analysis provide a reference for the microstructure design,composition,and mechanism analysis of EMWA materials.

关键词： electromagnetic wave absorption(EMWA) Fe microsheets reduced graphene oxide(RGO) dielectric-magnetic loss impedance matching

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Impact of Hard Segment Structures on Fatigue Threshold of Casting Polyurethane Using Cutting Method

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Chinese Journal of Polymer science 2025年第2期43卷 303-315页

作者： Guang-Zhi Jin Le-Hang Chen Yu-Zhen Gong Peng Li Run-Guo Wang Fan-Zhu Li Yong-Lai Lu State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical TechnologyBeijing100029China Engineering Research Center of Elastomer Materials Energy Conservation and Resources Ministry of EducationBeijing100029China Key Laboratory of Carbon Fiber and Functional polymers Beijing University of Chemical TechnologyBeijing100029China Center of Advanced Elastomer Materials College of Material Science and EngineeringBeijing University of Chemical TechnologyBeijing100029China

The fatigue resistance of casting polyurethane(CPU)is crucial in various sectors,such as construction,healthcare,and the automotive *** its importance,no studies have reported on the fatigue threshold of *** study employed an advanced Intrinsic Strength Analyzer(ISA)to evaluate the fatigue threshold of CPUs,systematically exploring the effects of three types of isocyanates(PPDI,NDI,TDI)that contribute to hard segment structures based on the cutting *** multiple advanced characterization techniques(XRD,TEM,DSC,AFM),the results indicate that PPDI-based polyurethane exhibits the highest fatigue threshold(182.89 J/m^(2))due to a highest phase separation and a densely packed spherulitic structure,although the hydrogen bonding degree is the lowest(48.3%).Conversely,NDI-based polyurethane,despite having the high hydrogen bonding degree(53.6%),exhibits moderate fatigue performance(122.52 J/m^(2)),likely due to a more scattered ***-based polyurethane,with the highest hydrogen bonding degree(59.1%)but absence of spherulitic structure,shows the lowest fatigue threshold(46.43 J/m^(2)).Compared to common rubbers(NR,NBR,EPDM,BR),the superior fatigue performance of CPU is attributed to its well-organized microstructure,polyurethane possesses a higher fatigue threshold due to its high phase separation degree and orderly and dense spherulitic structure which enhances energy dissipation and reduces crack propagation.

关键词： Casting polyurethane Fatigue threshold Cutting method Hard segment structures Materials characterization

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Spin reorientation in easy-plane kagome ferromagnet Li_9Cr_3(P_2O_7)_3(PO_4)_2

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Chinese Physics B 2023年第5期32卷 153-157页

作者：董元浩付盈刘以轩郝占阳王乐刘才邓可梅佳伟 Shenzhen Institute for Quantum Science and Engineering and Department of PhysicsSouthern University of Science and TechnologyShenzhen 518055China School of Physics Xi’an Jiaotong UniversityXi’an 710049China Department of Physics Southern University of Science and TechnologyShenzhen 518055China Shenzhen Key Laboratory of Advanced Quantum Functional Materials and Devices Southern University of Science and TechnologyShenzhen 518055China

We report the successful growth and characterization of Li_9Cr_3(P_2O_7)_3(PO_4)_2single crystal,and investigate its magnetic properties under external magnetic fields via magnetization and heat capacity *** study reveals that Li_9Cr_3(P_2O_7)_3(PO_4)_2 is an easy-plane kagome ferromagnet with S=3/2,as evidenced by the Curie–Weiss temperature of 6 K which implies a ferromagnetic exchange coupling in the *** zero magnetic field,Li_9Cr_3(P_2O_7)_3(PO_4)_2 undergoes a magnetic transition at TC=2.7 K from a paramagnetic state to a ferromagnetically ordered state with the magnetic moment lying in the kagome *** applying a c-axis directional magnetic field to rotate the spin alignment from the kagome plane to the c-axis,we observe a reduction in the magnetic transition temperature as the field is *** construct a magnetic phase diagram as a function of temperature and magnetic field applied parallel to the c-axis of Li_9Cr_3(P_2O_7)_3(PO_4)_2 and find that the phase boundary is linear over a certain temperature *** that theoretically,the field-induced phase transition of the spin reorientation in the easy-plane ferromagnet can be viewed as the ferromagnetic magnon Bose–Einstein condensation(BEC),the phase boundary scaling of field-induced(B c)magnetic transition in Li_9Cr_3(P_2O_7)_3(PO_4)_2 can be described as the quasi-2D magnon BEC,which has been observed in other ferromagnetic materials such as K_2CuF_4.

关键词： kagome lattice flux method magnetic material spin-3/2

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A triboelectric nanogenerator based on a spiral rotating shaft for efficient marine energy harvesting of the hydrostatic pressure differential

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Materials Reports(Energy) 2024年第3期4卷 69-76页

作者： Xuemei Song Yuan Chao Pan Chang Bao Han Chang Xin Liu Yaxiaer Yalikun Hui Yan Yang Yang Key Laboratory of Advanced Functional Materials(Beijing University of Technology) Ministry of EducationBeijing Key Lab of Microstructure and Property of Advanced MaterialsBeijing University of TechnologyBeijing100124PR China Institute of Deep-Sea Science and Engineering Chinese Academy of SciencesSanya572000PR China Division of Materials Science Nara Institute of Science and Technology8916-5 Takayama-choIkomaNara630-0192Japan

Equipment used in underwater sensing and exploration typically relies on cables or batteries for energy supply,resulting in a limited and inconvenient energy supply and marine environmental pollution that hinder the sustainable development of distributed ocean sensing ***,we design a deep-sea differential-pressure triboelectric nanogenerator(DP-TENG)based on a spiral shaft drive using modified polymer materials to harness the hydrostatic pressure gradient energy at varying ocean depths to power underwater *** spiral shaft structure converts a single compression into multiple rotations of the TENG rotor,achieving efficient conversion of differential pressure *** multi-pair electrode design enables the DP-TENG to generate a peak current of 61.7μA,the instantaneous current density can reach 0.69μA cm^(-2),and the output performance can be improved by optimizing the spiral angle of the *** DP-TENG can charge a 33μF capacitor to 17.5 V within five working *** can also power a digital calculator and light up 116 commercial power light-emitting diodes,demonstrating excellent output *** its simple structure,low production cost,and small form factor,the DP-TENG can be seamlessly integrated with underwater *** results hold broad 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.

关键词： Triboelectric nanogenerators Blue energy Energy harvesting Differential pressure energy Self-power sensor

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