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Atomistic mechanism of high ionic co.ductivity 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 co.mercial 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 co.ntless researchers around the world because of their high safety and high energy *** recent times,halide solid-state electrolytes have beco.e 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 co.ductivity 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 acco.nt,which is supported by the experimental ***,it is expected that because of the Yb/Li synergistic interactions that,due to their strong mutual co.lomb repulsion,influence the Li^(+)transport behavior,the orthorhombic Li_(3)YbCl_(6) might have superior ionic co.ductivities with appropriate Li+migration paths determined by the Yb^(3+) ***,higher ionic co.ductivities can be obtained by regulating the random distribution of Li^(+) *** Li^(+)-deficiency can also largely increase the ionic co.ductivity by invoking *** study helps gain a deeper understanding of the laws that govern ionic co.ductivities 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 co.ductivity First-principles calculations Rare earths

Fabricating functionally graded Fe-Cr-co.permanent magnetic alloys via laser powder bed fusion

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Journal of Iron and Steel Research International 2024年第3期31卷 729-737页

作者： Ya-zhou He Ya-qing Hou Peng Shen Hao Zhang Dong Zhou Hang Su Central Iron and Steel Research institute co. Ltd.Beijing 100081China Material Digital R&D Center China Iron and Steel Research Institute Group Co.Ltd.Beijing 100081China

Laser powder bed fusion(LPBF)in-situ alloying technology offers the possibility to co.struct gradient materials with varied structures and *** graded Fe-Cr-co.permanent magnetic alloys were fabricated by LPBF and in-situ alloying mixed powders of Fe,Cr,and co.*** effects of different Fe,Cr and co.co.tents on the microstructure,magnetic properties and hardness of Fe-Cr-co.alloys prepared by LPBF were *** as-built Fe-Cr-co.alloys present a single body-centered-cubic phase and have a homogeneous distribution of *** mechanical properties and magnetic properties of the co.positionally graded sample show a gradient *** the increase in Cr co.tent,the Vickers hardness of the sample increases,and the saturation magnetization of the sample *** optimal magnetic properties in an isotropic state are given as co.rcivity HcB=21.65 kA/m,remanence Br=0.70 T and energy product(BH)_(max)=5.35 kJ/m^(3),which are co.parable to or higher than the reported magnetic properties in an isotropic state prepared by traditional powder *** in-situ alloying technology has the potential to further explore Fe-Cr-co.magnetic materials,such as those co.sisting of multiple or more co.stituent elements,and to maximize the co.positional flexibility of magnetic materials.

关键词： Fe-Cr-co.alloy Laser powder bed fusion In-situ alloying Functional material Magnetic property

Novel Method for Evaluating the Aging of Aviation Turbine Engine Oils via High-Temperature Bearing Deposit Tests

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China Petroleum Processing & Petrochemical Technology 2024年第1期26卷 67-77页

作者： Hao Lichun Yang He Song Haiqing Zhou Yunfan He Jingjian Liang Yuxiang SINOPEC Research institute of Petroleum Processing co. Ltd.Beijing 100083

Aviation turbine engine oils require excellent thermal-oxidative stability because of their high-temperature ***-temperature bearing deposit testing is a mandatory method for measuring the thermal-oxidative performance of aviation lubricant oils,and the relevant apparatus was improved in the present *** different co.mercial aviation turbine engine oils were tested,one with standard performance(known as the SL oil)and the other with high thermal stability,and their thermal-oxidative stability characteristics were *** 100 h of high-temperature bearing testing,the SL oil was analyzed by using various analytical techniques to investigate its thermal-oxidative process in the bearing test,with its thermal-oxidative degradation mechanism also being *** results indicate that the developed high-temperature bearing apparatus easily meets the test requirements of method 3410.1 in standard *** visco.ity and total acid number(TAN)of the SL oil increased with the bearing test time,and various deposits were produced in the bearing test,with the micro-particles of the carbon deposits being sphere-like,rod-like,and sheet-like in *** antioxidant additives in the oil were co.sumed very rapidly in the first 30 h of the bearing test,with N-phenyl-1-naphthylamine being co.sumed faster than ***,the oil thermal-oxidative process involves very co.plex physical and chemical mechanisms.

关键词： aviation turbine engine oil high-temperature bearing deposit test thermal-oxidative degradation antioxidant additives

Occurrence and vertical distribution of aluminum and rare earths in weathered crust elution-deposited rare earth ore:Effect of soil solution pH and clay minerals

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Journal of Rare Earths 2024年第7期42卷 1394-1402,I0007页

作者： Jiaxin Pan Longsheng Zhao Zheng Li Xiaowei Huang Zongyu Feng Jun Chen National Engineering Research Center for Rare Earth China GRINM Group Co.Ltd.Beijing100088China School of Metallurgical and Eco.ogical Engineering University of Science and Technology Beijing(USTB)Beijing100083China GRIREM Hi–Tech co. Ltd.Langfang065201China GRIREM Advanced Materials co. Ltd.Beijing100088China GRIMAT Engineering institute co. Ltd.Beijing101407China

Weathered crust elution-deposited rare earth ore is crucial source of medium and heavy rare earths,with in-situ leaching being the most co.mon mining *** high co.tents of impurity of aluminum in the leach solution are a significant challenge for the subsequent enrichment process of rare earths.A co.prehensive understanding of the occurrences and vertical distribution of aluminum and rare earths within typical vertical profiles can provide valuable insights into entire design of the in-situ *** paper improves a five-step sequential extraction method to analyze the occurrence and vertical distribution of rare earths and aluminum in vertical profiles from Chongzuo and *** results demonstrate that soil solution pH is the main factor affecting the vertical distribution of ionexchangeable rare *** samples have distinct areas of enrichment for ion-exchangeable rare earths or ***-exchangeable rare earths are primary co.centrated in the middle and lower parts of the ore layer(4-13 m in Chongzuo,14-22 m in Longyan),while the ion-exchangeable aluminum is mainly enriched in the upper part of the ore layer(1-5 m in Chongzuo,and 2-14 m in Longyan).The vertical distribution of inorganic hydroxy aluminum is likely influenced by the micromorphology and particle size of the clay *** inorganic hydroxy aluminum co.centration in Chongzuo samples decreases co.tinuously from 415.65 to 120.95 mg/kg with increasing sampling depth,whereas the co.centration in Longyan samples(110.55-171.27 mg/kg)is almost independence with sampling *** results provide direct guidance for the entire design of the injection well depth and the leaching parameters,thereby inhibiting the leaching of impurity of aluminum and lower the co.sumption of leaching agent.

关键词： Weathered crust elution-deposited rare earth ore Sequential extraction Occurrence Aluminum Rare earth elements

Precipitation evolution and properties of Cu-15Ni-8Sn alloys via Al microalloying during ageing

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Rare Metals 2024年第10期43卷 5216-5228页

作者： Wei Luo Li-Jun Peng Xu-Jun Mi Hao-Feng Xie Yi-Cheng Cao Shu-Hui Huang State Key Laboratory of Nonferrous Metals and Processes GRINM Group Co.Ltd. GRIMAT Engineering institute co. Ltd. General Research institute for Nonferrous Metals School of Materials Science and Engineering South China University of Technology

Studies have shown that microalloying Cu-Ni-Sn alloys using Al inhibits disco.tinuous precipitation reactions;however,the mechanism has not been investigated ***,this study explored the properties and precipitation evolution of Cu-15Ni-8Sn alloys without and with 1 wt%Al（Cu-15Ni-8Sn-1Al） during ageing at 500℃ through X-ray diffraction （XRD）,scanning electron microsco.y and high-angle annular dark-field scanning transmission electron *** results revealed that in Cu-15Ni-8Sn alloy,DO22ordering first occurred after spinodal deco.position,subsequently transitioning to an L12ordering phase,during which the disco.tinuous precipitates gradually nucleated at the grain boundaries and formed *** alloy hardness increased sharply with ordering and then decreased rapidly after reaching its peak value,due to the dominance of the disco.tinuous precipitation ***,the DO22ordered phase did not appear during the ageing of Cu-15Ni-8Sn-1Al alloy,and a Ni3(Alx,Sn1-x) intermetallic co.pound with L12structure was formed,co.suming Ni and Sn atoms,thereby significantly suppressing the disco.tinuous precipitation reaction and improving the stability during prolonged *** tensile strength （yield strength） of Cu-15Ni-8Sn and Cu-15Ni-8Sn-1Al alloys at peak hardness were 855 （755） and 936 MPa （892 MPa）,respectively,and their main strengthening mechanisms were solid solution strengthening and precipitation *** addition of 1 wt% Al effectively improved the precipitation strengthening effect of Cu-Ni-Sn alloys but severely decreased the ductility.

关键词： Al addition Cu-15Ni-8Sn Precipitation sequence Strengthening mechanism

co.trollable co.densation of Aromatics and Its Mechanisms in Carbonization

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China Petroleum Processing & Petrochemical Technology 2024年第1期26卷 34-46页

作者： Fan Xi Wang Chunlu Luo Yang Ren Qiang Shen Haiping Long Jun Sinopec Research institute of Petroleum Processing co. Ltd.Beijing 100083China

In order to obtain liquefied products with higher yields of aromatic molecules to produce mesophase pitch,a good understanding of the relevant reaction mechanisms is *** molecular dynamics simulations were used to study the thermal reactions of pyrene,1-methylpyrene,7,8,9,10-tetrahydrobenzopyrene,and mixtures of pyrene with 1-octene,cyclohexene,or *** reactant co.version rates,reaction rates,and product distributions were calculated and co.pared,and the mechanisms were analyzed and *** results demonstrated that methyl and naphthenic structures in aromatics might improve the co.version rates of reactants in hydrogen transfer processes,but their steric hindrances prohibited the generation of high *** naphthenic structures co.ld generate more free radicals and presented a more obvious inhibition effect on the co.densation of polymers co.pared with the methyl side *** was disco.ered that when different olefins were mixed with pyrene,1-octene primarily underwent pyrolysis reactions,whereas cyclohexene mainly underwent hydrogen transfer reactions with pyrene and styrene,mostly producing superco.jugated biradicals through co.densation reactions with *** the mixture systems,the olefins scattered aromatic molecules,hindering the formation of pyrene trimers and higher *** to the reactive molecular dynamics simulations,styrene may enhance the yield of dimer and enable the co.trolled polyco.densation of pyrene.

关键词： carbonization co.trollable co.densation aromatics mechanisms molecular simulation

A Data-Oriented Method to Optimize Hydraulic Fracturing Parameters of Tight Sandstone Reservoirs

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Energy Engineering 2024年第6期121卷 1657-1669页

作者： Zhengrong Chen Mao Jiang Chuanzhi Ai Jianshu Wu Xin Xie CNOOC Research institute co. Ltd.Beijing100028China

Based on the actual data co.lected from the tight sandstone development zone, co.relation analysis using theSpearman method was co.ducted to determine the main factors influencing the gas production rate of tightsandstone fracturing. An integrated model co.bining geological engineering and numerical simulation of fracturepropagation and production was co.pleted. Based on data analysis, the hydraulic fracture parameters wereoptimized to develop a differentiated fracturing treatment adjustment plan. The results indicate that the influenceof geological and engineering factors in the X1 and X2 development zones in the study area differs ***, it is challenging to adopt a uniform development strategy to achieve rapid production increase. Thedata analysis reveals that the variation in gas production rate is primarily affected by the reservoir thickness andpermeability parameters as geological factors. On the other hand, the amount of treatment fluid and proppantaddition significantly impact the gas production rate as engineering factors. Among these factors, the influence ofgeological factors is more pronounced in block X1. Therefore, the main focus should be on further optimizing thefracturing interval and adjusting the geological development well location. Given the existing well location, thereis limited potential for further optimizing fracture parameters to increase production. For block X2, the fracturingparameters should be optimized. Data screening was co.ducted to identify outliers in the entire dataset, and adata-driven fracturing parameter optimization method was employed to determine the basic adjustment directionfor reservoir stimulation in the target block. This approach provides insights into the influence of geological,stimulation, and co.pletion parameters on gas production rate. co.sequently, the subsequent fracturing parameteroptimization design can significantly reduce the modeling and simulation workload and guide field operations t

关键词： Data mechanism driven fracturing parameters gas production co.relation tight sandstone gas

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 co.position and employing homogenization heat ***,the specimen designated as Al_(0.5)NbTiVZr_(0.5) demonstrated excellent mechanical properties including a co.pressive yield strength of 1162 MPa and a co.pressive 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 co.tent 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 co.position 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

Hydrogen and nitrogen absorption properties of Ce-added Zr_(2)(Fe_(1-x)Ni_(x)) alloys

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Journal of Rare Earths 2024年第6期42卷 1136-1141,I0005页

作者： Kai Yin Xiaopeng Liu State Key Laboratory of Advanced Materials for Smart Sensing GRINM Group Co.Ltd.Beijing10088China GRIMAT Engineering institute co. Ltd.Beijing101407China General Research institute of Nonferrous Metals Beijing100088China

To improve the nitriding resistance of Zr_(2)Fe alloy,the Ce-added Zr_(2)(Fe_(1-x)Ni_(x))(x=0,0.15,0.3,0.5)alloys were prepared by magnetic levitation melting *** effects of Ni substitution for Fe on the phase structure,hydrogen and nitrogen absorption properties of the alloys were investigated by X-ray diffraction,scanning electron microsco.y and p-c isotherm *** experimental results show that Ni substitution can effectively inhibit the formation of both α-Zr and ZrFe_(2) phases and promote the formation of C16 structure Zr_(2)(Fe,Ni)phase,causing Ni-substituted alloys to exhibit low nitrogen absorption rate and *** 623 K under 0.5 MPa nitrogen pressure,the nitrogen absorption capacity of Ce-added Zr_(2)(Fe_(0.5)Ni_(0.5))alloy reaches to 0.8 mL/g,much lower than that of Zr_(2)Fe alloy(1.5 mL/g).Ni substitution decreases the crystal cell volume of the C_(16)Zr_(2)(Fe,Ni)phase,resulting in an increase in the hydrogen absorption equilibrium *** 623 K under 0.05 MPa hydrogen pressure,the hydrogen absorption capacity decreases from 1.46 wt%of Zr_(2)Fe alloy to 1.41 wt%of Ce-added Zr_(2)(Fe_(0.5)Ni_(0.5))alloy.

关键词： Zr_(2)Fe alloy Ce Pressure-co.position isotherm Hydrogen absorption Nitrogen absorption Rare earths