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Rare Metals 2024年第4期43卷 1786-1792页

作者： Yuan-Feng Xie Xing-Cheng Xie Zhong-Wu Li Rui-Jun Cao Zhong-Kun Lin Qing Li Chen-Guang Lin Powder metallurgy and Special materials Research Department General Research Institute for Nonferrous Metals

The effects of cryogenic treatment（CT） and tempering-cryogenic treatment（TCT） on the microstructure and properties of coarse-grained WC-10Co cemented carbides with different carbon contents were researched.The binder phase,WC mean grain sizes,W solubility in the binder,relative magnetic s aturation,densities,hardness,wear resistance and second phase precipitation of cemented carbides with different heat treatments were discussed.The results show that there are significant changes of microstructure and properties in the samples with CT and TCT,especially due to the precipitation of metastable nanoparticles WxCoyCzin the binder during the heat treatments of CT and TCT.With the simultaneous combination of microstructure and nanoparticle-reinforced binder,a dramatically improved combination of hardness and wear resistance of the samples after TCT has been achieved.

关键词： Cryogenic treatment Tempering Coarse-grained cemented carbide Carbon content Nanoparticle-reinforced binder

CFD-DEM study on the synergistic effect of coke consumption and particle dynamics in the blast furnace raceway

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Particuology 2024年第6期89卷 270-278页

作者： Peng Xu Peng Han Zhijun He Xizhong An Kang Sun Lihua Gao Key Laboratory of Green Low-Carbon and Intelligent metallurgy School of Materials and MetallurgyUniversity of Science and Technology LiaoningAnshan 114000China Key Laboratory for Ecological metallurgy of Multimetallic Mineral of Ministry of Education School of MetallurgyNortheastern UniversityShenyang110819China

In this study,the gas-solid flow process in the blast furnace raceway is numerically simulated using coupled computational fluid dynamics and the discrete element method(CFD-DEM).The coke reaction kinetics data are imported into the DEM model to reproduce the consumption process of each coke particle.The effects of inlet gas velocity and angle on the morphology of the raceway,coke consumption rate,coke bed temperature,and particle size distribution in the blast process are systematically investigated and analyzed.The results show that the consumption of coke particles promotes the formation of raceways during the blast process.At the same time,a coke mixture layer is produced at the edge of the raceway.The higher the inlet gas velocity,the thicker the coke mixture layer in the middle and upper parts of the raceway region,and the larger the proportion of small particles in the coke mixture layer.The effect of the inlet gas angle on the raceway region is less than the inlet gas velocity.However,with the increase in the inlet gas angle,the high-temperature region of the coke bed extends downward gradually,which is conducive to activating the hearth.

关键词： Blast furnace Raceway Multiphase flow CFD-DEM Modeling

Experimental and first-principles calculation of TiN growth mechanism on CeAlO_(3) surface in steel

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Journal of Iron and Steel Research(International) 2024年第2期31卷 452-463页

作者： Fei-hu He Jun Peng Fang Zhang Yong-bin Wang Hong-tao Chang School of materials and metallurgy Inner Mongolia University of Science and TechnologyBaotou014010Inner MongoliaChina

Regular TiN is harmful to the toughness of steel,and its shape and size need to be controlled.Understanding the behavior of TiN precipitation on CeAlO_(3) surfaces is critical for controlling the morphology and formation process of CeAlO_(3)–TiN composite inclusions in the steel.Experimental results showed that TiN had a square morphology on the CeAlO3 surface,and electron backscatter diffraction phase identification results revealed the orientation relationship between CeAlO_(3) and TiN as follows:(001)_(CeAlO_(3))//(110)_(TiN),(100)_(CeAlO_(3))/(001)_(TiN),and[010]_(CeAlO_(3))/[110]_(TiN).The CeAlO3 crystal structure was studied using the first-principles calculation method,and the adsorption and growth process of TiN on the CeAlO_(3) surface were investigated from the atomic scale.The calculation results indicate that there is no metallic bonding present in the CeAlO_(3) system.Among the low-index crystal planes of CeAlO_(3),the(110)planes terminated with O and CeAlO have the highest and lowest surface energies,respectively,with values of 0.373 and 0.051 eV/Å^(2).On the high surface energy plane of CeAlO_(3),the TiN atomic permutation structure is consistent with the arrangement of Ti and N atoms in TiN(100)or(110).For the low surface energy plane of CeAlO_(3),the Ti and N atoms are arranged in a ring-like structure.

关键词： CeAlO_(3)-TiN inclusion Orientation relationship Crystal structure First principle Surface energy

Microstructure design of advanced magnesium-air battery anodes

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Journal of Magnesium and Alloys 2024年第2期12卷 443-464页

作者： Xu Huang Qingwei Dai Qing Xiang Na Yang Gaopeng Zhang Ao Shen Wanming Li School of metallurgy and materials Engineering Chongqing University of Science and TechnologyChongqing 401331China School of materials and Architectural Engineering Guizhou Normal UniversityGuiyang 550025China School of Material and metallurgy University of Science and Technology LiaoningAnshan 114051China

Metal-air battery is an environmental friendly energy storage system with unique open structure.Magnesium(Mg)and its alloys have been extensively attempted as anodes for air batteries due to high theoretical energy density,low cost,and recyclability.However,the study on Mg-air battery(MAB)is still at the laboratory level currently,mainly owing to the low anodic efficiency caused by the poor corrosion resistance.In order to reduce corrosion losses and achieve optimal utilization efficiency of Mg anode,the design strategies are reviewed from microstructure perspectives.Firstly,the corrosion behaviors have been discussed,especially the negative difference effect derived by hydrogen evolution.Special attention is given to the effect of anode micro-structures on the MAB,which includes grain size,grain orientation,second phases,crystal structure,twins,and dislocations.For further improvement,the discharge performance,long period stacking ordered phase and its enhancing effect are considered.Meanwhile,given the current debates over Mg dendrites,the potential risk,the impact on discharge,and the elimination strategies are discussed.Microstructure control and single crystal would be promising ways for MAB anode.

关键词： Magnesium Air battery Anode Microstructure Anodic efficiency

Crystal structure,phase transitions,and thermodynamic properties of magnesium metavanadate(MgV_(2)O_(6))

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Journal of Magnesium and Alloys 2024年第4期12卷 1449-1460页

作者： Guishang Pei Cheng Pan Dapeng Zhong Junyi Xiang Xuewei Lv College of materials Science and Engineering Chongqing UniversityChongqing 400044China Chongqing Key Laboratory of Vanadium-Titanium metallurgy and Advanced materials Chongqing UniversityChongqing 400044China Pangang group Research Institute Co. Ltd.Panzhihua 617000China

As a promising anode material for magnesium ion rechargeable batteries,magnesium metavanadate(MgV_(2)O_(6))has attracted considerable research interest in recent years.A MgV_(2)O_(6)sample was synthesized via a facile solid-state reaction by multistep-firing stoichiometric mixtures of MgO and V2O5 powder under an air atmosphere.The solid-state phase transition fromα-MgV_(2)O_(6)toβ-MgV_(2)O_(6)occurred at 841 K and the enthalpy change was 4.37±0.04 kJ/mol.The endothermic effect at 1014 K and the enthalpy change was 26.54±0.26 kJ/mol,which is related to the incongruent melting ofβ-MgV_(2)O_(6).In situ XRD was performed to investigate phase transition of the as-prepared MgV_(2)O_(6)at high temperatures.The cell parameters obtained by Rietveld refinement indicated that it crystallizes in a monoclinic system with the C2/m space group,and the lattice parameters of a=9.280 A°,b=3.501 A°,c=6.731 A°,β=111.76°.The solid-state phase transition fromα-MgV_(2)O_(6)toβ-MgV_(2)O_(6)was further studied by thermal kinetics,indicating that this process is controlled first by a fibril-like mechanism and then by a spherulitic-type mechanism with an increasing heating rate.Additionally,the enthalpy change of MgV_(2)O_(6)at high temperatures was measured utilizing the drop calorimetry,heat capacity was calculated and given as:Cp=208.3+0.03583T-4809000T^(−2)(298-923 K)(J mol^(−1)K^(−1)),the high-temperature heat capacity can be used to calculate Gibbs free energy of MgV_(2)O_(6)at high temperatures.

关键词： MgV_(2)O_(6) Crystal structure Phase transitions Thermodynamic functions

Rational design of metal selenides nanomaterials for alkali metal ion（Li+/Na+/K+） batteries: current status and perspectives

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Rare Metals 2024年第5期43卷 1906-1931页

作者： Rui Sun Feng Xu Cai-Hong Wang Sheng-Jun Lu Yu-Fei Zhang Hao-Sen Fan College of materials Science and metallurgy Engineering Guizhou University School of Chemistry and Chemical Engineering Guangzhou University

Recently,metal selenides have obtained widespread attention as electrode materials for alkali （Li+/Na+/K+） batteries due to their promising theoretical capacity and mechanism.Nevertheless,metal selenides,similar to metal oxides and sulfides,also suffer from severe volume explosion during repeated charge/discharge processes,which results in the structure collapse and the following pulverization of electrode materials.Hence,it leads to poor cycle stability and influencing their further application.In order to solve these issues,some special strategies,including elemental doping,coupling with carbon materials,synthesis of the bimetal selenides with heterostructure,etc.,have been gradually applied to design novel electrode materials with outstanding electrochemical performance.Herein,the recent research progress on metal selenides as anodes for alkali ion batteries is summarized,including the regulation of crystal structure,synthesis strategies,modification methods,and electrochemical mechanisms and kinetics.Besides,the challenges of metal selenides and the perspective for future electrode material design are proposed.It is hoped to pave a way for the development of metal selenide electrode materials for the potential applications for alkali metal ion （Li+/Na+/K+） batteries.

关键词： Rational design Metal selenides Nanostructure Li + batteries Na + batteries K + batteries

Crosslinked solubilizer enables nitrate-enriched carbonate polymer electrolytes for stable,high-voltage lithium metal batteries

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Science Bulletin 2024年第2期69卷 209-217页

作者： Chuyang Jing Kuan Dai Dong Liu Wenran Wang Libao Chen Chunxiao Zhang Weifeng Wei State Key Laboratory of Powder metallurgy Central South UniversityChangsha 410083China College of materials and Chemical Engineering Hunan Institute of EngineeringXiangtan 411104China

High-voltage lithium metal batteries(LMBs)have been considered promising next-generation highenergy-density batteries.However,commercial carbonate electrolytes can scarcely be employed in LMBs owing to their poor compatibility with metallic lithium.N,N-dimethylacrylamide(DMAA)-a crosslinkable solubilizer with a high Gutmann donor number-is employed to facilitate the dissolution of insoluble lithium nitrate(LiNO3)in carbonate-based electrolytes and to form gel polymer electrolytes(GPEs)through in situ polymerization.The Lit solvation structure of the GPEs is regulated using LiNO3 and DMAA,which suppresses the decomposition of LiPFe and facilitates the formation of an inorganic-rich solid electrolyte interface.Consequently,the Coulombic efficiency(CE)of the LillCu cell assembled with a GPE increases to 98.5%at room temperature,and the high-voltage LillNCM622 cell achieves a capacity retention of 80.1%with a high CE of 99.5%after 400 cycles.The bifunctional polymer electrolytes are anticipated to pave the way for next-generation high-voltage LMBs.

关键词： Crosslinked solubilizer Lithium nitrate Carbonate electrolytes Gel polymer electrolytes Lithium metal batteries

Cerium oxide inclusion nucleation mechanism based on classical nucleation theory and two-step nucleation

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Journal of Rare Earths 2024年第4期42卷 793-802页

作者： Yutang Li Jun Wang Linzhu Wang Chaoyi Chen Shufeng Yang Junqi Li Xiang Li School of materials and metallurgy Guizhou UniversityGuiyang550025China State Key Laboratory of Public Big Data Guizhou UniversityGuiyang550025China School of Metallurgical and Ecological Engineering University of Science and Technology BeijingBeijing100083China Department of materials&metallurgy Engineering Guizhou Institute of TechnologyGuiyang550003China

It is challenging to assess the mechanism responsible for the nucleation of inclusions in metals at high temperatures.The present work therefore systematically investigates the nucleation of cerium oxide inclusions according to classical nucleation theory and a two-step nucleation mechanism.The nucleation rates and nucleation radii of these inclusions are obtained,and the results demonstrate a considerable difference between theoretical and experimental values.On the basis of a two-step nucleation mechanism,(CeO_(2))_(n) and(Ce_(2)O_(3))_(n)(n=1-6)clusters were constructed and the thermodynamic properties of both these clusters and of cerium oxide nanoparticles were analyzed.In addition,the entropies and heat capacity changes of cerium oxides were determined using first principles calculations and are found to be consistent with literature data.The present data indicate that the cerium oxide inclusion nucleation pathway can be summarized as[Ce]+[O]→(CeO_(2))n/(Ce_(2)O_(3))_(n)→(Ce_(2)O_(3))_(n)→(Ce_(2)O_(3))_(2)→core(Ce_(2)O_(3)crystal)-shell((Ce_(2)O_(3))_(2) cluster)nanoparticles→(Ce_(2)O_(3))bulk.

关键词： Cerium oxide inclusion Classical nucleation theory Two-step nucleation mechanism First principles Rare earths

Minimizing interfacial energy losses in inverted perovskite solar cells by a dipolar stereochemical 2D perovskite interface

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Journal of Energy Chemistry 2024年第3期90卷 496-503,I0011页

作者： Junjie Qian Jingjing He Qihang Zhang Chenyue Zhu Shilin Chen Zhanpeng Wei Xuesong Leng Ziren Zhou Benben Shen Yu Peng Qiang Niu Shuang Yang Yu Hou Key Laboratory for Ultrafine materials of Ministry of Education Shanghai Engineering Research Center of Hierarchical NanomaterialsSchool of Materials Science and EngineeringEast China University of Science and TechnologyShanghai 200237China National Enterprise Technology Center Inner Mongolia Erdos Electric Power and Metallurgy Group Company LimitedOrdos 016064Inner MongoliaChina

Inverted perovskite solar cells(PSCs) have attracted broad research and industrial interest owing to their suppressed hysteresis,cost-effectiveness,and easy-fabrication.However,the issue of non-radiative recombination losses at the n-type interface between the perovskite and fullerene has impeded further improvement of photovoltaic performance.Here,we modify the n-type interface of FAPbI_(3) perovskite films by constructing a stereochemical two-dimensional(2D) perovskite interlayer,in which the organic cations comprise both pyridine and ammonium groups.The pyridine N donor can create stable bonding with the surface-uncoordinated Pb on the perovskite,thereby passivating the shallow-level defects and enhancing the air stability of the film.Furthermore,the pyridine N donor also offers a positive polar interface to decrease the surface work function of the perovskite film,enabling n-type modification.Ultimately,we employ a p-i-n photovoltaic(PV) device with the positive dipole interlayer at perovskite/fullerene contact and achieve remarkable photoelectric conversion efficiency(PCE) of 22.0%.

关键词： Perovskite solar cells Dipole interlayer Stereochemistry Non-radiative recombination

Correlation between longitudinal crack occurrence and mold heat transfer in continuous casting based on process data mining

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Journal of Iron and Steel Research(International) 2024年第5期31卷 1139-1152页

作者： Zhi-qiang Peng Zi-bing Hou Kai Yi Kun-hui Guo Dong-wei Guo Guang-hua Wen College of materials Science and Engineering Chongqing UniversityChongqing400044China Chongqing Key Laboratory of Vanadium-Titanium metallurgy and New materials Chongqing UniversityChongqing400044China

The correlation between the longitudinal crack occurrence and integrated heat transfer of the mold with data mining methods was investigated.Firstly,three kinds of support vector machine models based on principal component analysis with different input features were established to explore the effect of integrated heat transfer on the accuracy of the prediction model for the longitudinal crack.The results show that the accuracy was improved while features including mean and standard deviation of integrated heat transfer were added.Then,the difference in integrated heat transfer between defect and normal samples under the same process parameters was quantitatively compared.Compared with normal samples,the temperature difference of cooling water for defect samples decreased by 0.65%,and the temperature difference fluctuation increased by 31.1%.Finally,the literature data were used to provide support for the quantitative correlation according to defect formation mechanism.A new criterion for the prediction of longitudinal crack and a discovering method for correlation between product quality and process parameters in the manufacturing industry have been provided.

关键词： Continuous casting slab Longitudinal surface crack Heat transfer Data mining Quantitative correlation