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Journal of Energy Chemistry 2024年第2期89卷 137-143,I0005页

作者： Maoyi Yi Jie Li Mengran Wang Xinming Fan Bo Hong Zhian Zhang Aonan Wang Yanqing Lai School of metallurgy and Environment Central South UniversityChangsha 410083HunanChina Engineering Research Centre of Advanced Battery Materials The Ministry of EducationChangsha 410083HunanChina Hunan Province key laboratory of Nonferrous Value-Added metallurgy Central South UniversityChangsha 410083HunanChina

The poor electrochemical performance of all-solid-state batteries(ASSBs),which is assemblied by Ni-rich cathode and poly(ethylene oxide)(PEO)-based electrolytes,can be attributed to unstable cathodic interface and poor crystal structure stability of Ni-rich *** coating strategies are previously employed to enhance the stability of the cathodic interface and crystal structure for Ni-rich ***,these methods can hardly achieve simplicity and high efficiency *** this work,polyacrylic acid(PAA)replaced traditional PVDF as a binder for cathode,which can achieve a uniform PAA-Li(LixPAA(0

关键词： Single-crystal LiNi_(0.83)Co_(0.12)Mn_(0.05)O_(2) In-situ coating PAA-Li Partial protonation

Microstructure recognition of steels by machine learning based on visual attention mechanism

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Journal of Iron and Steel Research(International) 2024年第4期31卷 909-923页

作者： Xing-yu Chen Lin Cheng Cheng-yang Hu Yu-peng Zhang Kai-ming Wu The state key laboratory of Refractories and metallurgy Hubei Province Key Laboratory of Systems Science on Metallurgical ProcessingInternational Research Institute for Steel TechnologyCollaborative Center on Advanced SteelsWuhan University of Science and TechnologyWuhan 430081HubeiChina Metals Valley and Band(Foshan)Metallic Composite Materials Co. Ltd.Foshan 528000GuangdongChina

U-Net has achieved good performance with the small-scale datasets through skip connections to merge the features of the low-level layers and high-level layers and has been widely utilized in biomedical image segmentation as well as recent microstructure image segregation of the *** representative visual attention mechanism modules,named as squeeze-and-excitation networks,convolutional block attention module,and extended calibration algorithm,were intro-duced into the traditional U-Net architecture to further improve the prediction *** is found that compared with the original U-Net architecture,the evaluation index of the improved U-Net architecture has been significantly improved for the microstructure segmentation of the steels with the ferrite/martensite composite microstructure and pearlite/ferrite composite microstructure and the complex martensite/austenite island/bainite microstructure,which demonstrates the advantages of the utilization of the visual attention mechanism in the microstructure *** reasons for the accuracy improvement were discussed based on the feature maps analysis.

关键词： Microstructure recognition-Steel Machine learning Visual attention mechanism Visualization

Universal insertion of molecules in ionic compounds under pressure

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National Science Review 2024年第1期11卷 120-128页

作者： Feng Peng Yanming Ma Chris J.Pickard Hanyu Liu Maosheng Miao College of Physics and Electronic Information Luoyang Normal University Department of Chemistry and Biochemistry California State University Northridge state key laboratory of Superhard Materials & key laboratory of Material Simulation Methods and Software of Ministry of Education College of Physics Jilin University International Center of Future Science Jilin University Department of Materials Science & metallurgy University of Cambridge Advanced Institute for Materials Research Tohoku University Department of Earth Science University of California Santa Barbara

Using first-principles calculations and crystal structure search methods, we found that many covalently bonded molecules such as H2, N2, CO2, NH3, H2O and CH4may react with NaC l, a prototype ionic solid,and form stable compounds under pressure while retaining their molecular structure. These molecules,despite whether they are homonuclear or heteronuclear, polar or non-polar, small or large, do not show strong chemical interactions with surrounding Na and Cl ions. In contrast, the most stable molecule among all examples, N2, is found to transform into cyclo-N5-anions while reacting with NaC l under high pressures. It provides a new route to synthesize pentazolates, which are promising green energy materials with high energy density. Our work demonstrates a unique and universal hybridization propensity of covalently bonded molecules and solid compounds under pressure. This surprising miscibility suggests possible mixing regions between the molecular and rock layers in the interiors of large planets.

关键词： molecule-solid hybrid materials high-pressure crystal structure prediction density functional theory planet interior

Improving mathematical model of burden distribution and correcting chute angle to cope with fluctuation of stock line

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Journal of Iron and Steel Research(International) 2024年第2期31卷 342-356页

作者： Jian-sheng Chen Wen-guo Liu Hao Guo Wang Ding Qing-guo Xue Jing-song Wang Hai-bin Zuo state key laboratory of Advanced metallurgy University of Science and Technology BeijingBeijing100083China MCC Capital Engineering&Research Incorporation Limited Beijing100176China Hunan Valin Xiangtan Iron and Steel Co. Ltd.Xiangtan411101HunanChina

Accurate evaluations of the burden distribution are of critical importance to stabilize the operation of blast *** mathematical model and discrete element method(DEM)are two attractive methods for predicting burden *** on DEM,the initial velocities of the pellet,sinter,and coke were calculated,and the velocity attenuations of the above three particles between the burden and the chute were *** initial velocity and velocity attenuation were applied to a mathematical model for improving the ***,based on the improved model,a scheme for rectifying the chute angles was proposed to address the fluctuation of the stock line and maintain a stable burden *** validity of the scheme was confirmed via a stable burden distribution under different stock *** mathematical model has been successfully applied to evaluate the online burden distribution and cope with the fluctuation of the stock line.

关键词： Burden distribution Mathematical model Discrete element method Velocity attenuation Stock line fluctuation

Degradation behaviors of Nabumetone and its metabolite during UV/monochloramine process:Experimental and theoretical study

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Journal of Environmental Sciences 2024年第8期142卷 103-114页

作者： Xiang Tu Yunsong Bai Qing Fu Sheng Chang Kunfeng Zhang Yang Pan Ruiyang Xiao Yifu Fu Qi Zhang state key laboratory of Environmental Criteria and Risk Assessment State Environmental Protection Key Laboratory of Drinking Water Source ProtectionResearch Centre of Lake EnvironmentNational Engineering Laboratory for Lake Pollution Control and Ecological RestorationChinese Research Academy of Environmental SciencesBeijing 100012China School of Environmental Science and Engineering Suzhou University of Science and TechnologySuzhou 215009China Institute of Environmental Engineering School of Metallurgy and EnvironmentCentral South UniversityChangsha 410083China School of Forestry Northeast Forestry UniversityHarbin 150040China

This study investigated degradation behaviors of a nonsteroidal anti-inflammatory drug Nabumetone(NMT)and its major metabolite 6-methoxy-2-naphthylacetic acid(MNA)in the coupling process of ultraviolet and monochloramine(UV/NH2Cl).The second-order rate constants of the contaminants reacting with reactive radicals(HO·,Cl·,Cl_(2)·-,and CO_(3)·^(-))were determined by laser flash photolysis ***·and Cl·contributed predominantly with 52.3%and 21.7%for NMT degradation and 60.8%and 22.3%for MNA *** presence of chlorides retarded the degradation of NMT,while promoted the destruction of MNA,which was ascribed to the photosensitization effects of MNA under UV *** functional theory(DFT)calculations revealed that radical adduct formation(RAF)was dominant pathway for both HO·and Cl·reacting with the contaminants,and hydrogen atom transfer(HAT)preferred to occur on side chains of NMT and *** reacted with NO_(2)·through single electron transfer(SET)with the second-order rate constant calculated to be 5.35×10^(7)(mol/L)^(-1)sec^(-1),and the contribution of NO_(2)·was predicted to be 13.0%of the total rate constant of NMT in pure water,which indicated that NO_(2)·played a nonnegligible role in the degradation of *** acute toxicity and developmental toxicity of NMT were enhanced after UV/NH_(2)Cl treatment,while those of MNA were *** transformation products of both NMT and MNA exhibited higher mutagenicity than their parent *** study provides a deep understanding of the mechanism of radical degradation of NMT and MNA in the treatment of UV/NH2Cl.

关键词： UV/NH_(2)Cl Reactive species Degradation kinetics Reaction mechanism Degradation products

Electrochemically recycling degraded superalloy and valorizing CO_(2)in the aff ordable borate-modified molten electrolyte

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Tungsten 2024年第2期6卷 382-393页

作者： Xiang Chen Yuan Sun Long Wang Xin Qu Yan Zhao Hong-Wei Xie Di-Hua Wang Hua-Yi Yin key laboratory for Ecological metallurgy of Multimetallic Mineral of Ministry of Education School of MetallurgyNortheastern UniversityShenyang 110819China Institute of Metal Research Chinese Academy of ScienceShenyang 110016China School of Resource and Environmental Science Wuhan UniversityWuhan 430072China

Integrating electrochemical reduction of CO_(2)and electrochemical oxidation to recycle degraded superalloys is a promising solution to ease resource scarcity and safeguard environmental ***,we propose an electrochemical technique for the conversion of bulk superalloy scraps and CO_(2)into oxide powder at the anode and solid carbon at the cathode,*** particular,a borax-modifi ed CaCl_(2)-based molten salt electrolyte is used for enhancing the electrochemical oxidation of superalloy *** a temperature of 700℃and a voltage of 2.8 V,90.55 wt.%of alloy scraps were oxidized in a molten CaCl_(2)–NaCl–CaCO_(3)–Na_(2)B_(4)O_(7)with an acid–base ratio(K_(a/b))of *** synergy of Cl−and B_(4)O_(7)2−of electrolyte prevents the passivation of the alloy anode and enables continuous ***,the Ni and Co in the anode products are recovered by sulfation roasting with recovery efficiencies of 85.58%and 95.27%for Ni and Co,***,modulating the alkalinity of the electrolyte for enhancing oxidation/pulverization of alloy scrap anode provides new insight into electrochemically recovering superalloy scraps.

关键词： Superalloy scraps Recycling Molten salt Alkalinity Electrochemical oxidation Cobalt

Irregular initial solidification by mold thermal monitoring in the continuous casting of steels:A review

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International Journal of Minerals,metallurgy and Materials 2024年第5期31卷 1003-1015页

作者： Qiuping Li Guanghua Wen Fuhang Chen Ping Tang Zibing Hou Xinyun Mo College of Materials Science and Engineering Chongqing UniversityChongqing 400044China Chongqing key laboratory of Vanadium-Titanium metallurgy and New Materials Chongqing UniversityChongqing 400044China

Occasional irregular initial solidification phenomena,including stickers,deep oscillation marks,depressions,and surface cracks of strand shells in continuous casting molds,are important limitations for developing the high-efficiency continuous casting of *** application of mold thermal monitoring(MTM) systems,which use thermocouples to detect and respond to temperature variations in molds,has become an effective method to address irregular initial solidification *** systems are widely applied in numerous steel companies for sticker breakout ***,monitoring the surface defects of strands remains ***,indepth research is necessary to utilize the potential advantages and comprehensive monitoring of MTM *** paper summarizes what is included in the irregular initial solidification phenomena and systematically reviews the current state of research on these phenomena by the MTM ***,the influences of mold slag behavior on monitoring these phenomena are ***,the remaining problems of the formation mechanisms and investigations of irregular initial solidification phenomena are discussed,and future research directions are proposed.

关键词： irregular initial solidification mold thermal monitoring continuous casting mold slag thermocouple

一种实现单层MoS_(2)光致发光显著增强的有效缺陷工程策略

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Science China Materials 2024年第7期67卷 2232-2238页

作者：陈荧黄卓睿刘华伟喻国粮张金鼎徐哲元陈明星李东马超黄明朱小莉陈舒拉蒋英潘安练 key laboratory for Micro-Nano Physics and Technology of Hunan Province Hunan Institute of Optoelectronic IntegrationSchool of Physics and ElectronicsCollege of Materials Science and EngineeringHunan UniversityChangsha 410082China School of Physics and Electronics Hunan Normal UniversityChangsha 410081China state key laboratory of powder metallurgy Central South UniversityChangsha 410083China

二维过渡金属硫族化合物(TMDCs)材料被认为是拓展摩尔定律的极具前景的候选材料.然而,该材料的低光致发光效率严重限制了其实际应用,其本质源于材料制备中不可避免引入的缺陷.在本文中,我们报道了一种Sr掺杂单层MoS_(2)的有效缺陷工程策... 详细信息

二维过渡金属硫族化合物(TMDCs)材料被认为是拓展摩尔定律的极具前景的候选材料.然而,该材料的低光致发光效率严重限制了其实际应用,其本质源于材料制备中不可避免引入的缺陷.在本文中,我们报道了一种Sr掺杂单层MoS_(2)的有效缺陷工程策略,该策略在实验上通过简便的化学气相沉积(CVD)一步法成功实现.所制备的具有亚毫米(~324μm)级的大尺寸样品的光致发光可实现高达两个数量级的增强,并伴随着载流子寿命的显著增强.这一现象主要归因于Sr掺杂后MoS_(2)体系中其三激子向激子转换.与此同时,掺杂样品的辐射质量和稳定性也显著提升.第一性原理计算进一步阐明了其调控机制,即在MoS_(2)中引入适当互补缺陷能级与其自身的缺陷能级协同,从而可调节其载流子组分,以实现光致发光的显著增强.此外,我们的缺陷工程策略也适用于其他掺杂剂,如钙掺杂剂.我们的工作报告了一种可以显著提升单层MoS_(2)的荧光性能的有效缺陷工程策略,这为设计和调控二维TMDCs的光电特性提供一种极具前途的方法.

关键词： MoS_(2) substitutional doping photoluminescence in-tensity enhancement first-principles calculations

Evolution of inclusions in vacuum induction melting of superalloys containing 70%return material

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Journal of Iron and Steel Research(International) 2024年第3期31卷 719-728页

作者： Jin-guo Gao Shu-lei Yang Shu-feng Yang Jing-she Li Wei Liu Meng-jing Zhao An-ren Wang School of Metallurgical and Ecological Engineering University of Science and Technology BeijingBeijing 100083China state key laboratory of Advanced metallurgy University of Science and Technology BeijingBeijing 100083China Metallurgical and Building Materials Business Department China International Engineering Consulting CorporationBeijing 100048China

The variation law of inclusions type and size in the vacuum induction melting process and ingot of Ni-based superalloy containing 70%return material was studied by industrial test sampling,and the mechanism of inclusions formation was analyzed with thermodynamic *** results show that there are mainly two types of composite inclusions in the vacuum induction melting of Ni-based superalloys,which are nitride-and oxide-based composite inclusions,like Al_(2)O_(3)-SiO_(2)-Cr_(2)O_(3),TiN-(Mo,Nb)C,*** type and proportion of inclusions from the center to the edge of the vacuum induction ingot did not change *** number density of inclusions from the center to the edge of the ingot varied less,and the size of inclusions became smaller from the center to the *** addition,thermodynamic calculations show that oxides(M_(2)O_(3))are present in the liquid phase and mainly contain Al,Ti,Cr,Fe and O *** nitride consists mainly of Ti and N and contains small amounts of Cr,C,Nb,and Mo *** is consistent with the results of industrial *** the temperature decreases,the precipitation phases such as M_(2)O_(3),MN,γ,MC,δ,γ'andμphases are gradually precipitated,where oxides and nitrides are present in the liquid *** contents of O and N elements are the main influencing factors for the inclusions content and precipitation temperature;when the nitrogen content is reduced to below 0.0015%,it can make MN precipitate below the liquid-phase line.

关键词： Ni-based superalloy Vacuum induction melting Return material Inclusion Thermodynamic

Construction of MnS/MoS_(2) heterostructure on two-dimensional MoS_(2) surface to regulate the reaction pathways for high-performance Li-O_(2) batteries

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Journal of Energy Chemistry 2024年第6期93卷 443-452,I0012页

作者： Guoliang Zhang Han Yu Xia Li Xiuqi Zhang Chuanxin Hou Shuhui Sun Yong Du Zhanhu Guo Feng Dang key laboratory for Liquid-Solid Structure Evolution and.Processing of Materials(Ministry of Education) Shandong UniversityJinan 250061ShandongChina School of Environmental and Material Engineering Yantai UniversityYantai 264005ShandongChina Institute National de la Recherche Scientifique CentreÉnergie Matériaux et TélécommunicationsVarennesQuébec J31S2Canada state key laboratory of powder metallurgy Central South UniversityChangsha 410083HunanChina Integrated Composites Lab Department of Mechanical and Construction EngineeringNorthumbria UniversityNewcastle Upon TyneNE18STUK

The inherent catalytic anisotropy of two-dimensional(2D) materials has limited the enhancement of LiO_(2) batteries(LOBs) performance due to the significantly different adsorption energies on 2D and edge *** the adsorption strength in 2D materials to the reaction intermediates is essential for achieving high-performance ***,a MnS/MoS_(2) heterostructure is designed as a cathode catalyst by adjusting the adsorption behavior at the *** from the toroidal-like discharge products on the MoS_(2) cathode,the MnS/MoS_(2) surface displays an improved adsorption energy to reaction species,thereby promoting the growth of the film-like discharge *** can disturb the layer growth of MoS_(2),in which the stack edge plane features a strong interaction with the intermediates and limits the growth of the discharge *** and theoretical results confirm that the MnS/MoS_(2) heterostructure possesses improved electron transfer kinetics at the interface and plays an important role in the adsorption process for reaction species,which finally affects the morphology of Li_2O_(2),In consequence,the MnS/MoS_(2) heterostructure exhibits a high specific capacity of 11696.0 mA h g^(-1) and good cycle stability over 1800 h with a fixed specific capacity of 600 mA h g^(-1) at current density of100 mA g^(-1) This work provides a novel interfacial engineering strategy to enhance the performance of LOBs by tuning the adsorption properties of 2D materials.

关键词： Li-O_(2)batteries Two-dimensional materials MnS/MoS_(2)heterostructure Edge plane Adsorption behavior