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Solidification process of ABO3-type perovskites:Kinetic two-phase growth method with optimized potential

材料科学技术（英文版） 2025年第2期205卷 204-211页

作者： Yunjiao Peng Zhigang Ding Guirong Su Huaiyu Hou Wei Liu Nano and Heterogeneous Materials Center School of Materials Science and EngineeringNanjing University of Science and TechnologyNanjing 210094China Nano and Heterogeneous Materials Center School of Materials Science and EngineeringNanjing University of Science and TechnologyNanjing 210094China State Key Laboratory of Rare Earth Resource Utilization Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022China

The functional properties of ABO3-type perovskite materials have garnered extensive attention,yet their solidification properties have remained challenging to investigate due to high-temperature environments and characterization *** this study,molecular dynamics simulations are employed to compre-hensively explore the melting,quenching,and crystal growth processes of SrTiO3(STO)structural *** iterative fitting and optimization of ion effective charge,a set of potential functions capable of accurately simulating the high-temperature melting of STO are *** melting point obtained for STO(2403 K)using the two-phase coexistence method closely corresponds to the empirical value(2333 K),affirming the precision of the optimized *** the molten STO yields an amor-phous structure characterized primarily by Ti-O six-fold coordination,which increased by 13.09％when reduced to 300 K at a cooling rate of 0.1 K/***,the results for different cooling rates revealed that slower cooling rates and lower temperatures yielded more ordered amorphous *** circumvent the formation of amorphous states during crystal growth of perovskite materials,we have developed a kinetic two-phase growth(KTPG)*** approach regulates the cooling rate within a solid-liquid two-phase system,maintaining constant low supercooling at the interface to mimic STO crystal growth *** at 0.01 K/ps to 1760 K leads to a notable transformation,with the percentage of Ti-O six-fold coordination reaching 90％.This signifies substantial progress in achieving crystal growth through this method,highlighting its efficacy in facilitating crystal formation from the melt phase.

关键词： Molecular dynamics simulation Interatomic potential Melting point Amorphous structure Crystal growth

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A cellulose-based lithium-ion battery separator with regulated ionic transport and high thermal stability for extreme environments

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Nano Research 2025年第1期18卷 315-322页

作者： Kun-Peng Yang Song Xie Zi-Meng Han Hao-Cheng Liu Chong-Han Yin Wen-Bin Sun Zhang-Chi Ling Huai-Bin Yang De-Han Li Qing-Fang Guan Shu-Hong Yu Department of Chemistry New Cornerstone Science LaboratoryInstitute of Biomimetic Materials&ChemistryAnhui Engineering Laboratory of Biomimetic MaterialsDivision of Nanomaterials&ChemistryHefei National Research Center for Physical Sciences at the MicroscaleUniversity of Science and Technology of ChinaHefei 230026China Institute of Innovative Materials Department of Materials Science and EngineeringDepartment of ChemistrySouthern University of Science and TechnologyShenzhen 518055China

Separators play a critical role in lithium-ion ***,the restrictions of thermal stability and inferior electrical performance in commercial polyolefin separators significantly limit their applications under harsh ***,we report a cellulose-assisted self-assembly strategy to construct a cellulose-based separator massively and *** an ultrahigh ionic conductivity in electrolytes of 3.7 mS·cm^(-1) and the ability to regulate ion transport,the obtained separator is a promising alternative for high-performance lithium-ion *** addition,integrated with high thermal stability,the cellulose-based separator endows batteries with high safety at high temperatures,greatly expanding the application scenarios of energy storage devices in extreme environments.

关键词： lithium-ion batteries bio-inspired materials battery separators cellulose nanofiber ultrahigh ionic conductivity high safety

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Microstructure and mechanical properties of in-situ nano TiC reinforced Ni-based alloy composites prepared by spark plasma sintering

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材料科学技术（英文版） 2025年第3期206卷 100-112页

作者： Xuetong Zeng Haitao Liu Shasha Yang Chengtao Yu Minghui Chen Fuhui Wang School of Materials Science and Engineering Northeastern UniversityShenyang 110819China Beijing Aerospace Technology Institute Beijing 10074China School of Materials Science and Engineering Northeastern UniversityShenyang 110819China School of Mechanical Engineering Ningxia Institute of Science and TechnologyShizuishan 753000China

Carbide dispersion reinforcing has been demonstrated to be an effective way of strengthening metal ma-trix ***,plagued by the nerve-wracking fact that the carbide particles tend to aggregate at the grain boundary of the metal matrix,grow up,and form an incoherent interface with it,their im-provement in mechanical strength tends to be *** this study,spark plasma sintering(SPS)was used to prepare the bulk alloy Ni20Cr and its composites with different carbides including TiC,SiC,and *** leads to discharge and elevates temperature at the interface to melt the Ni20Cr alloy par-ticles *** cooled down,the alloy is heterogeneously solidified on the surface of the carbide and builds up a coherent interface with *** to the decomposition of Ti3SiC2 during sintering,it completely transformed into nanosized TiC particles,which are engulfed by the outer melted layer of Ni20Cr and well dispersed within the alloy *** comparison to the Ni20Cr alloy,the composite with merely 4 wt％Ti3SiC2 gains over three times enhancement in yield strength to 879 MPa,while keeping a moderate high elongation of 17.8％.Finite element analysis demonstrated that the combination of SPS and precursor MAX phase of Ti3SiC2,which results in the in-situ precipitation of coherent ultrafine TiC particles in alloy grains,plays the key role in getting a good balance between mechanical strength and ductility for the Ni20Cr matrix composites.

关键词： Metal matrix composites Spark plasma sintering Interfaces Mechanical properties

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Dual-feedback healing mechanism redefining anti-oxidation coatings in fiber-reinforced composites

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Journal of Advanced Ceramics 2024年第10期13卷 1643-1654页

作者： Yuanshuai Wang Xinyu Wang Pianpian Zhang Anqi Lun Yuewei Li Yi Wang Lizhe Xing Zhengyang Fu Ya’nan Yang Long Xia School of Materials Science and Engineering Harbin Institute of Technology(Weihai)Weihai 264209China

This study introduces a pioneering design concept termed the“dual-feedback healing mechanism”,which investigates the relationship between oxidation products and protective ***,it focuses on channeling oxidation products generated at exposed cracks in the substrate to interact with the antioxidant coatings,enabling a self-repair mechanism for ***/SiBN was chosen as the ceramic matrix,while the Si-O-Al system served as the antioxidant *** dynamic process of obtaining Si-O-Al(SOAC)coating involving the pyrolysis of organic precursors and the dual-feedback healing mechanism were systematically *** findings indicate that when the temperature surpasses 1150℃,the exposed BN fibers at the cracks are oxidized,transforming into B_(2)O_(3)(g).Subsequently,B_(2)O_(3)(g)reacts with SiO_(2),forming a SiBO *** mixture effectively diminishes the viscosity of the coating,enabling it to flow and form a fresh protective layer that effectively blocks O_(2) ***,after oxidation at 1500℃,the coated samples experience a mere 3%weight *** technology emphasizes the interconnectivity during material transformation,utilizing matrix oxidation products as a driving force for self-healing of the *** approach achieves intelligent-like,targeted closure of oxygen pathways,thereby pioneering a novel concept and direction for the advancement of antioxidant ***,this approach not only enhances our understanding of the fundamental nature of“self-healing”but also holds significant potential in the development of reparable antioxidant coatings.

关键词： antioxidant coating dual-feedback BNf/SiBN composite Si-O-Al coating self-healing

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Perspective about gasoline soot combustion over ceria catalysts:A close look into the"active oxygen"enigma

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Journal of Rare Earths 2025年第4期43卷 641-659,I0001页

作者： Zilin Tu Gongde Wu Changlong Zheng Xiaodong Wu Jie Wan Shuang Liu School of Materials Science and Engineering Ocean University of ChinaQingdao266100China Energy Research Institute Nanjing Institute of TechnologyNanjing211167China Key Laboratory of Advanced Materials of Ministry of Education of China School of Materials Science and EngineeringTsinghua UniversityBeijing100084China

Catalyzed gasoline particulate filters(cGPFs)are being developed to enable compliance with the particulate number limits for passenger cars equipped with gasoline direct injection(GDI)engines in China and Europe,It is appealing to build catalysts with ceria—an irreplaceable"reducible"component in three-way converters—to help eliminate the soot particles trapped in cGPFs via O_(2)-assisted *** research aiming at understanding how these recipes function has continued for more than two decades,a universal model elucidating the roles of different"active oxygen"species is yet to be *** this perspective,by critically assessing the reported data about gasoline soot catalytic combustion over ceria catalysts,it is suggested that ceria ignites soot through contributing its lattice oxygen,giving rise to a"hot ring"region at the periphery of soot-catalyst *** the"re-oxidation"semi-cycles,electrophilic superoxides and/or peroxides(O_(x)^(n-))are produced at the Ce^(3+)and oxygen vacancy sites enriched in this collar-like region,and then work as key reactive phases for soot deep *** on this"O_(x)^(n-)assisted"Mars-van Krevelen mechanism,several guidelines for ceria catalyst designing are proposed,ending with a summary about where future opportunities and challenges may lie in developing efficient and practical cGPF catalysts.

关键词： Gasoline particulate filter Soot combustion Ceria catalysts Rare earths Reaction mechanism Catalyst design

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In situ TEM investigation of electron irradiation and aging-induced high-density nanoprecipitates in an Mg-10Gd-3Y-1Zn-0.5Zr alloy

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Journal of Magnesium and Alloys 2024年第5期12卷 1841-1853页

作者： M.Lv H.L.Ge Q.Q.Jin X.H.Shao Y.T.Zhou B.Zhang X.L.Ma Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of Sciences72 Wenhua RoadShenyang 110016China School of Materials Science and Engineering University of Science and Technology of ChinaShenyang 110016China Materials Science and Engineering Research Center Guangxi University of Science and TechnologyLiuzhou 545006China

In-situ electron irradiation and aging are applied to introduce high-density precipitates in an Mg-10Gd-3Y-1Zn-0.5Zr(GWZ1031K,wt.%)alloy to improve the *** results show that the hardness of the Mg alloy after irradiation for 10 h and aging for 9 h at 250℃ is 1.64 GPa,which is approximately 64% higher than that of the samples before being *** is mainly attributed to γ'precipitates on the basal plane after irradiation and the high-density nanoscale β'precipitates on the prismatic plane after aging,which should be closely related to the irradiation-induced homogenous *** latter plays a key role in precipitation *** result paves a way to improve the mechanical properties of metallic materials by tailoring the precipitation through irradiation and aging.

关键词： Mg alloy Electron beam irradiation Hardening Precipitates In-situ TEM

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Tracing monoclinic distortion in NCM532 cathode materials by in situ high-energy synchrotron X-ray diffraction

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Progress in Natural science:materials International 2024年第2期34卷 274-279页

作者： Min Dong Qingya Sun Zhihua Wang Zixin Rui Zhe Zhang He Zhu Si Lan Herbert Gleiter Institute of Nanoscience School of Materials Science and Engineering Nanjing University of Science and Technology School of Mechanical Engineering Nanjing University of Science and Technology School of Materials Science and Engineering Henan University of Technology Center for Neutron Scattering City University of Hong Kong Shenzhen Research Institute

Layered LiNixCoyMnzO2（NCM） cathode materials have emerged as the best choice for high-energy-density lithium-ion batteries for powering electric *** significant research efforts,the understanding of complex structural dynamics during lithium（de-） intercalation still remains a subject of debate,especially in scenarios where morphology and composition *** this study,we carried out in situ high-energy synchrotron X-ray diffraction experiments on commercial NCM523cathode materials in both single crystal and polycrystalline forms to probe the structural changes during charging and discharging in *** findings reveal that both single crystal and polycrystalline materials exhibit typical H1-H2-H3 phase ***,in polycrystalline NCM532,a monoclinic intermediate phase emerges between the H1 and H2 *** this process,symmetry reduces from R-3m to C2/m,which is attributed to a shear distortion along the ab *** contrast,for single crystal materials,the H1 phase directly transforms into the H2 phase without the monoclinic *** observed monoclinic distortion significantly impacts structural stability and material cycling *** study provides new insight into the structural dynamics in NCM532 cathode materials,particularly concerning morphology-dependent behaviors,which could deepen our understanding of the relationship between NCM material structures and their performance.

关键词： Single crystals

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Regulating Mg/Fe interfacial compound formation by in-situ alloying with Gd and Y

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Journal of Magnesium and Alloys 2024年第12期12卷 5179-5193页

作者： Qiang Lang Nan Li Xin Liu Muhammad Shehryar Khan Gang Song Liming Liu School of Materials Science and Engineering Dalian University of TechnologyDalian116000China Department of Materials Science and Engineering Massachusetts Institute of Technology77 Massachusetts AveCambridgeMA 02139USA

This study revealed that the presence of Cr and Ni in stainless steel is one of the leading causes for the weakening of the Mg/Fe interface when using a traditional Mg-Zn-Al(i.e.,AZ61)filler *** using a novel Mg-Gd-Y-Zr filler wire without Al,the interfacial structure between Mg/Fe was optimized,and the joint integrity was significantly *** advanced multiscale characterization tools,the coherent matching mechanism of rare earth elements in regulating Mg/Fe interfacial compounds was *** results showed that Gd and Y exhibited lower diffusion activation energy and faster diffusion rates in Fe compared to Al resulting in IMCs with more stiffness and mechanical integrity than Al-Mg compounds that are generated at the Mg/Fe interface when using the AZ61 filler ***-resolution TEM results revealed that the lattice distortion caused by the diffusion of metal elements changes the original semi-coherent matching interfaces of(0001)_(HCP-Mg)and(012)_(BCC-Mg24(Y,Gd)5),as well as lattice planes of(012)_(BCC-Mg24(Y,Gd)5)and(5723)_(HCP-Fe17(Y,Gd)2)into a coherent matching interface,which is known to improve mechanical *** lattice planes of(5723)_(HCP-Fe17(Y,Gd)2)and(111)_(BCC-Fe)were found to be incoherent interfaces,it was found that Gd,Y,and Zr with larger atomic radii compared to Al diffused into the bulk Fe to form a wide range of(Fe,Gd,Y,Zr,Cr,Ni,Mn)interstitial solid solutions,which helped strengthen the integrity of the *** results showed that the load bearing capacity of the AZ31B/Mg-RE/316 L joint was about 290 N/mm,which is 2.5 times that of the AZ31B/AZ61/316 L joints,which was measured at 115 N/mm.

关键词： Laser-GTAW hybrid welding Dissimilar materials Magnesium alloy Stainless steel Rare earth Coherent interface

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MOF-derived porous graphitic carbon with optimized plateau capacity and rate capability for high performance lithium-ion capacitors

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International Journal of Minerals,Metallurgy and materials 2024年第2期31卷 395-404页

作者： Ge Chu Chaohui Wang Zhewei Yang Lin Qin Xin Fan College of Materials Science&Engineering Guilin University of TechnologyGuilin 541004China Institute of Energy Innovation College of Materials Science and EngineeringTaiyuan University of TechnologyTaiyuan 030024China

The development of anode materials with high rate capability and long charge-discharge plateau is the key to improve per-formance of lithium-ion capacitors(LICs).Herein,the porous graphitic carbon(PGC-1300)derived from a new triply interpenetrated co-balt metal-organic framework(Co-MOF)was prepared through the facile and robust carbonization at 1300°C and washing by HCl *** as-prepared PGC-1300 featured an optimized graphitization degree and porous framework,which not only contributes to high plateau capacity(105.0 mAh·g^(−1)below 0.2 V at 0.05 A·g^(−1)),but also supplies more convenient pathways for ions and increases the rate capability(128.5 mAh·g^(−1)at 3.2 A·g^(−1)).According to the kinetics analyses,it can be found that diffusion regulated surface induced capa-citive process and Li-ions intercalation process are coexisted for lithium-ion ***,LIC PGC-1300//AC constructed with pre-lithiated PGC-1300 anode and activated carbon(AC)cathode exhibited an increased energy density of 102.8 Wh·kg^(−1),a power dens-ity of 6017.1 W·kg^(−1),together with the excellent cyclic stability(91.6%retention after 10000 cycles at 1.0 A·g^(−1)).

关键词： metal-organic framework porous graphitic carbon optimized plateau capacity kinetic analysis lithium-ion capacitor

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Defects boost graphitization for highly conductive graphene films

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National science Review 2023年第7期10卷 172-182页

作者： Qing Zhang Qinwei Wei Kun Huang Zhibo Liu Wei Ma Zehui Zhang Yanfeng Zhang Hui-Ming Cheng Wencai Ren Shenyang National Laboratory for Materials Science Institute of Metal Research Chinese Academy of Sciences School of Materials Science and Engineering University of Science and Technology of China School of Materials Science and Engineering Peking University Shenzhen Institute of Advanced Technology Chinese Academy of Sciences

Fabricating highly crystalline macroscopic films with extraordinary electrical and thermal conductivities from graphene sheets is essential for applications in electronics,telecommunications and thermal ***-temperature graphitization is the only method known to date for the crystallization of all types of carbon materials,where defects are gradually removed with increasing ***,when using graphene materials as precursors,including graphene oxide,reduced graphene oxide and pristine graphene,even lengthy graphitization at 3000℃ can only produce graphene films with small grain sizes and abundant structural disorders,which limit their ***,we show that high-temperature defects substantially accelerate the grain growth and ordering of graphene films during graphitization,enabling ideal AB stacking as well as a 100-fold,64-fold and 28-fold improvement in grain size,electrical conductivity and thermal conductivity,respectively,between 2000℃ and 3000℃.This process is realized by nitrogen doping,which retards the lattice restoration of defective graphene,retaining abundant defects such as vacancies,dislocations and grain boundaries in graphene films at a high *** this approach,a highly ordered crystalline graphene film similar to highly oriented pyrolytic graphite is fabricated,with electrical and thermal conductivities(～2.0×10～4 S cm-1;～1.7×10～3 W m-1K-1) that are improved by about 6-and 2-fold,respectively,compared to those of the graphene films fabricated by graphene *** graphene film also exhibits a superhigh electromagnetic interference shielding effectiveness of ～90 dB at a thickness of 10 μm,outperforming all the synthetic materials of comparable thickness including MXene *** work not only paves the way for the te chnological application of highly conductive graphene films but also provides a general strategy to efficiently improve the synthesis and properties of other carbon materials such as graphe

关键词： graphene film defects graphitization electrical and thermal conductivity thermal management and EMI shielding

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