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Experimental and DFT Investigations of AlNbTiVZr High Entropy Alloys with Excellent Mechanical Properties

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Acta Metallurgica Sinica(English Letters) 2024年第9期37卷 1480-1490页

作者： Hongwei Yan Yong'an Zhang Wei Xiao Boyu Xue Rui Liu Xiwu Li Zhihui Li Baiqing Xiong state key laboratory of nonferrous metals and processes China GRINM Group Co.Ltd.Beijing100088China GRIMAT Engineering Institute Co. Ltd.Beijing101407China General Research Institute for nonferrous metals Beijing100088China

This study investigated the microstructure and mechanical properties of AlNbTiVZr series high-entropy alloys(HEAs)through both experimental studies and density functional theory *** improvements in the microstructures and mechanical properties were achieved for the AlNbTiVZr series HEAs by meticulously adjusting the alloy composition and employing homogenization heat ***,the specimen designated as Al_(0.5)NbTiVZr_(0.5) demonstrated excellent mechanical properties including a compressive yield strength of 1162 MPa and a compressive strength of 1783 *** homogenization heat treatment at 1000℃ for 24 h,the Al_(0.5)NbTiVZr_(0.5) alloy exhibits brittle-to-ductile *** atomic-scale theoretical simulations reveal that the decrease of Al content intrinsically enhances the ductility of the alloys,thereby indicating that the mechanical properties of the AlNbTiVZr series HEAs were significantly influenced by the chemical ***,specific atomic pair formations were observed to adversely affect the microstructure of the AlNbTiVZr series HEAs,particularly in terms of *** findings provide valuable insights for the design and optimization of light weight HEAs,emphasizing the synergistic adjustment of alloy composition and heat treatment processes to achieve a balance between the strength and ductility.

关键词： High-entropy alloy Microstructure Mechanical properties Density functional theory

Properties and microstructure of copper–titanium alloys with magnesium additions

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Rare metals 2024年第5期43卷 2290-2299页

作者： Lue Huang Li-Jun Peng Jiang Li Xu-Jun Mi Gang Zhao Guo-Jie Huang Hao-Feng Xie Yi-Cheng Cao Wen-Jing Zhang Zhen Yang state key laboratory of nonferrous metals and processes GRINM Group Co.Ltd.Beijing 100088China GRIMAT Engineering Institute Co. LtdBejing 101407China School of Materials Science and Engineering Northeastern UniversityShenyang110000China General Research Institute for nonferrous metals Beijing 100088China China Academy of Space Technology Beijing 100094China China nonferrous metals Mining Group(Tianjin)Co.Ltd Tianjin 3001llChina

The volume fractions and morphology of precipitates in precipitation-strengthened Cu-Ti alloys,which precipitate mainly as continuous and discontinuous precipitates,are important for the application of the *** study employed hardness and electrical conductivity tests transmission electron microscopy(TEM),atom probe tomography(APT),and first-principles calculations to demonstrate that the addition of Mg is effective for accelerating nanosized continuousβ'-Cu_(4)Ti precipitation as well as for suppressing the precipitation of coarse lamellar discontinuousβ-Cu_(4)Ti precipitates along the grain boundaries,resulting in Cu-Ti alloys with high yield strength and good electrical *** results showed that the continuous precipitation ofβ'-Cu_(4)Ti was accelerated by the Mg additions,which reduced the supersaturation of the matrix,thereby reducing the chemical driving force for the discontinuous *** the other hand,Mg additions increased the mismatch between the discontinuousβ-Cu_(4)Ti precipitates and matrix decreased the nucleation rate of the discontinuous precipitates,and increased the spacing of the discontinuous precipitation layer,resulting in a lower growth rate of the discontinuous ***,the addition of Mg to Cu-Ti alloys enhances the strength and improves the resistance to over-ageing.

关键词： Cu-Ti-Mg alloy Precipitation hardening Discontinuous precipitation Continuous precipitation Microstructure formation mechanism

Atomistic mechanism of high ionic conductivity in lithium ytterbium-based halide solid electrolytes:A first-principles study

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Journal of Rare Earths 2024年第1期42卷 155-162,I0006页

作者： Limin Wang Wei Xiao Lu Sun Rong Yang Jinqiu Yu Ligen Wang state key laboratory of nonferrous metals and processes China GRINM Group Co.Ltd.Beijing100088China GRIMAT Engineering Institute Co. Ltd.Beijing101407China General Research Institute for nonferrous metals Beijing100088China China Automotive Battery Research Institute Co. Ltd.Beijing101407China Rare Earth Functional Materials(Xiong'an)Innovation Center Co. Ltd.Xiong'an071700China

As the next generation of commercial automotive power batteries begins replacing liquid lithium batteries,many look towards all-solid-state batteries to pioneer the ***-so lid-state batteries have attracted the attention of countless researchers around the world because of their high safety and high energy *** recent times,halide solid-state electrolytes have become a research hotspot within solid-state electrolytes because of their potentially superior *** this paper,in the framework of DFT,we investigated the atomic mechanisms of improving the ionic conductivity and stability of Li_(3)YbCl_(6).Our calculations show that both trigonal and orthorhombic Li_(3)YbCl_(6) exhibit wide electrochemical windows and metastable properties(100 meV/atom>Ehull>0 meV/atom).However,the orthorhombic Li_(3)YbCl_(6) can be stabilized at high temperatures by taking the vibrational entropy into account,which is supported by the experimental ***,it is expected that because of the Yb/Li synergistic interactions that,due to their strong mutual coulomb repulsion,influence the Li^(+)transport behavior,the orthorhombic Li_(3)YbCl_(6) might have superior ionic conductivities with appropriate Li+migration paths determined by the Yb^(3+) ***,higher ionic conductivities can be obtained by regulating the random distribution of Li^(+) *** Li^(+)-deficiency can also largely increase the ionic conductivity by invoking *** study helps gain a deeper understanding of the laws that govern ionic conductivities and stabilities and provides a certain theoretical reference for the experimental development and design of halide solid-state electrolytes.

关键词： Halide solid-state electrolytes Phase stability Ionic conductivity First-principles calculations Rare earths

Recovery of rare earth elements from rare earth molten salt electrolytic slag via fluorine fixation by MgCl2 roasting

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Journal of Rare Earths 2024年第10期42卷 1979-1987页

作者： Minghui Zhang Bingxuan He Yinliang Liu Luewei Xu Yong Liang Faculty of Metallurgical Engineering Jiangxi University of Science and Technology key laboratory of Ionic Rare Earth Resources and Environment Ministry of Natural Resources Jiangxi Provincial key laboratory of Green and Low Carbon Metallurgy for Strategic nonferrous metals

Rare earth fluoride molten-salt electrolytic slag（REFES） is a precious rare earth element（REE） secondary resource,and conside rable amounts of REEs exist in REFES as REF3;they are difficult to dissolve in acid or water and impede efficient REE *** REFES recovery,the REF3species in REFES are usually transformed into acid-soluble rare earth compounds by NaOH roasting or sulfating roasting and then extracted by acid leaching,Moreover,the fluorides in REFES are released as HF gas in the roasting process or enter the liquid phase during the water washing process;both of these processes cause fluorine *** the fluorine into the solid slag provides a way to avoid fluorine *** this study,a novel method was proposed to extract REEs from REFES via MgCl2roasting followed by HCl *** calculations and the rmogravimetry-differential thermal analyses（TG-DTA） were conducted to investigate the reactions occurring in the roasting process,First,MgCl2reacts with the REF3and RE2O3to form RECl3and REOCl,***,the RECI3absorbs water and forms RE（OH）***,MgCl2·6H2O is gradually dehydrated to MgCl2·2H2O and reacts with REF3and RE（OH）3,and REOCl,MgF2and MgO are *** HCl leaching,the REOCl in the roasting products is leached by HCl acid,while fluoride re mains in the solid slag as *** optimum experimental conditions are as follows:mass ratio of MgCl2to REFES of 30%,roasting temperature of 700℃,roasting time of 2 h,hydrochloride acid concentration of 4 mol/L,leaching time of 2 h,leaching temperature of 90 ℃ and leaching L/S ratio of 20:*** efficiencies for total leaching of the REEs,La,Ce,Pr,and Nd are 99.13%,99.20%,98.42%,99.38%,and 99.08%,***,the concentration of fluoride in the leaching solution is 2.191×10-6mol/*** method has a short process flow with low reagent costs,and the problem of fluoride pollution from REFES recovery is solved;thus,our study has great industrial application pot

关键词： Fluorine Leaching Molten-salt electrolytic slag Rare earths Recovery

Coupling Co-Ni phosphides for energy-saving alkaline seawater splitting

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Nano Research 2024年第6期17卷 4797-4806页

作者： Weijia Liu Wenxian Liu Tong Hou Junyang Ding Zhigui Wang Ruilian Yin Xingyuan San Ligang Feng Jun Luo Xijun Liu state key laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures Guangxi Key Laboratory of Processing for Nonferrous Metals and Featured MaterialsMOE Key Laboratory of New Processing Technology for Nonferrous Metals and MaterialsSchool of ResourcesEnvironment and MaterialsGuangxi UniversityNanning 530004China College of Materials Science and Engineering Zhejiang University of TechnologyHangzhou 310014China Hebei key laboratory of Optic-electronic Information and Materials the College of Physics Science and TechnologyHebei UniversityBaoding 071002China School of Chemistry and Chemical Engineering Yangzhou UniversityYangzhou 225002China ShenSi Lab Shenzhen Institute for Advanced StudyUniversity of Electronic Science and Technology of ChinaShenzhen 518110China

The coupling of energy-saving small molecule conversion reactions and hydrogen evolution reaction(HER)in seawater electrolytes can reduce the energy consumption of seawater electrolysis and mitigate chlorine corrosion ***,the fabrication of efficient multifunctional catalysts for this promising technology is of great ***,a heterostructured catalyst comprising CoP and Ni_(2)P on nickel foam(CoP/Ni_(2)P@NF)is reported for hydrazine oxidation(HzOR)-assisted alkaline seawater *** coupling of CoP and Ni_(2)P optimizes the electronic structure of the active sites and endows excellent electrocatalytic performance for HzOR and ***,the two-electrode HzOR-assisted alkaline seawater splitting(OHzS)cell based on the CoP/Ni_(2)P@NF required only 0.108 V to deliver 100 mA·cm^(−2),much lower than 1.695 V for alkaline seawater electrolysis ***,the OHzS cell exhibits satisfactory stability over 48 h at a high current density of 500 mA·cm^(−2).Furthermore,the CoP/Ni_(2)P@NF heterostructured catalyst also efficiently catalyzed glucose oxidation,methanol oxidation,and urea oxidation in alkaline seawater *** work paves a path for high-performance heterostructured catalyst preparation for energy-saving seawater electrolysis for H_(2) production.

关键词： seawater splitting heterostructure electrocatalysis hydrazine oxidation reaction hydrogen evolution reaction

Growth and inhibition of zinc anode dendrites in Zn-air batteries:Model and experiment

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Chinese Journal of Chemical Engineering 2024年第3期67卷 268-281页

作者： Cuiping He Qingyi Gou Yanqing Hou Jianguo Wang Xiang You Ni Yang Lin Tian Gang Xie Yuanliang Chen Kunming University of Science and Technology State Key Laboratory of Complex Nonferrous Metal Resources Clean UtilizationKunming 650093China Kunming University of Science and Technology Faculty of Metallurgical and Energy EngineeringKunming 650093China China Copper Co.Ltd KunmingYunnan 650051China state key laboratory of Advanced Metallurgy for Non-ferrous metals Kunming 650051China Sichuan Shunying Power Battery Materials Co.Ltd Sichuan 620076China

Zinc(Zn)-air batteries are widely used in secondary battery research owing to their high theoretical energy density,good electrochemical reversibility,stable discharge performance,and low cost of the anode active material ***,the Zn anode also leads to many challenges,including dendrite growth,deformation,and hydrogen precipitation *** this context,Zn dendrite growth has a greater impact on the cycle *** this dissertation,a dendrite growth model for a Zn-air battery was established based on electrochemical phase field theory,and the effects of the charging time,anisotropy strength,and electrolyte temperature on the morphology and growth height of Zn dendrites were studied.A series of experiments was designed with different gradient influencing factors in subsequent experiments to verify the theoretical simulations,including elevated electrolyte temperatures,flowing electrolytes,and pulsed *** simulation results show that the growth of Zn dendrites is controlled mainly by diffusion and mass transfer processes,whereas the electrolyte temperature,flow rate,and interfacial energy anisotropy intensity are the main *** experimental results show that an optimal electrolyte temperature of 343.15 K,an optimal electrolyte flow rate of 40 ml·min^(-1),and an effective pulse charging mode.

关键词： Zn-air battery Zinc anode Zinc dendrite Simulated dendrite growth Inhibit dendrite growth Phase-field model

New Discovery of the Jinshui Tin Deposit in the Middle Section of the East Kunlun Orogenic Belt,Northwestern China:Mineralization Age and Exploration Significance

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Journal of Earth Science 2024年第4期35卷 1373-1377页

作者： Xingkai Zhang Shao-Yong Jiang Hui-Min Su Wei Wang Qinglin Xia Yunpeng Liu Shien Li state key laboratory of Geological processes and Mineral Resources Collaborative Innovation Center for Exploration of Strategic Mineral ResourcesSchool of Earth ResourcesChina University of GeosciencesWuhan 430074China Third Geological Exploration Institute of Qinghai nonferrous Geological and Mineral Exploration Bureau Xining 810000China

Tin,as one of the most important critical metals,has at-tracted great attention worldwide(Jiang et al.,2023,2020).China has the largest amount of tin resources in the world,ac-counting for nearly one-fourth of the world’s total(Jiang et al.,2020;Chen and Sheng,2015).Tin deposits in China mainly occur in the Nanling Range in southern China,the Sanjiang Basin in southwestern China,and the Great Xing’an Range in northeastern China,which account for 98%of the country’s tin resources,whereas tin deposits are relatively rare in north-western China(Ni et al.,2023;Chen et al.,2014,1992).

关键词： Middle northeastern southwestern

Effects of Pre-Strain on Bake Hardenability and Precipitation Behavior of Al-Mg-Si Automotive Body Sheets

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Journal of Materials Science and Chemical Engineering 2024年第7期12卷 53-64页

作者： Guanjun Gao Lizhen Yan Xiwu Li state key laboratory of Non-Ferrous metals and processes China GRINM Group Co. Ltd. Beijing China GRIMAT Engineering Institute Co. Ltd. Beijing China General Research Institute for nonferrous metals Beijing China

The study investigates the effects of pre-strain on the bake hardenability and precipitation behavior of Al-Mg-Si automotive body sheets. The scanning electron microscopy, transmission electron microscopy, tensile test, Vickers hardness test, and differential scanning calorimetry were conducted for the purpose. It was found that the pre-strain treatment partially inhibits the natural aging hardening effect but cannot completely eliminate it. The pre-straining significantly enhances the bake hardening effect, with the 5% pre-strain sample showing the highest increase in yield strength and hardness. The formation of fine β" precipitates and dislocation structures contribute to the observed strengthening. Additionally, the study highlights the importance of optimizing pre-strain levels to achieve the best balance between strength and ductility in bake-hardened aluminum alloys.

关键词： Al-Mg-Si Alloy Pre-Strain Bake Hardenability Precipitation Behavior Clusters

Unveiling Nb-Ta mineralization processes:Insight from quartz textural and chemical characteristics in the Songshugang deposit,Jiangxi Province,South China

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Acta Geochimica 2024年第4期43卷 737-753页

作者： Hengsong Zhang Shaohao Zou Xilian Chen Deru Xu Zhilin Wang Yongwen Zhang Hua Wang state key laboratory of Nuclear Resources and Environment East China University of TechnologyNanchang 330013JiangxiChina School of Earth Sciences East China University of TechnologyNanchang 330013JiangxiChina key laboratory of Metallogenic Prediction of nonferrous metals and Geological Environment Monitoring Ministry of EducationSchool of Geosciences and Info-PhysicsCentral South UniversityChangsha 410083China Jiangxi Mineral Resources Guarantee and Service Center Nanchang 330025JiangxiChina

The Songshugang deposit is a large Ta-Nb deposit in South China,with Ta-Nb mineralization associated genetically with the granite and pegmatite.A diversity of quartz from topaz-albite granite,quartz-mica pegmatite,quartz-feldspar pegmatite,and quartz-fluorite pegmatite at Songshugang was studied by CL and LA-ICP-MS in order to constrain enrichment mechanisms of Nb and Ta and to find geochemical indicators of quartz for rare metal *** image illuminates a canvas of complexity,the quartz from topaz-albite granite,quartz-mica pegmatite,quartz-feldspar pegmatite,and quartz-fluorite pegmatite,exhibits numerous dark CL streaks,patches,and a series of healed *** textures suggest that the rocks were fractured because of deep crustal pressure,and underwent later hydrothermal metasomatism and quartz *** quartz from quartz-fluorite pegmatite present limited patches or fractures but distinct growth bands,indicating that the melt fluid composition during the formation of quartz at this stage varies greatly and is less aff ected by mechanical *** LA-ICP-MS analysis of quartz shows that there is a positive correlation between Al and Li in the quartz from topaz-albite granite,quartz-mica pegmatite,quartz-feldspar pegmatite,to quartz-fluorite pegmatite,indicating that Al mainly enters the quartz lattice through charge compensation substitution mechanism with ***,our data deviate from the theoretical Li:Al mass ratio of~1:3.89 in quartz,indicating that there may be competition between H^(+)and Li in a water-rich magmatic *** quartz from topaz-albite granite is enriched in K and Na elements,and the quartz from quartz-fluorite pegmatite is enriched in fluorite with a low Ca content in quartz,further elucidating that these rocks were subjected to hydrothermal *** topaz-albitite granite to quartz-fluorite pegmatite,Al,Li and Ge content and Al/Ti,Ge/Ti,Sb/Ti ratios in quartz gradually increased,but

关键词： Nb-Ta deposit Quartz Cathodoluminescence LA-ICP-MS Trace elements Magma-hydrothermal evolution