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Prediction on temperature dependent elastic constants of “soft” metal Al by AIMD and QHA

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Journal of Materials Science & Technology 2020年第10期42卷 92-97页

作者： Haijun Zhang chenhui li Philippe Djemia Rui Yang Qingmiao Hua Institute of Metal Research Chinese Academy of SciencesWenhua Road 72Shenyang110016China School of Materials Science and Engineering University of Science and Technology of ChinaJinzhai Road 96Hefei230026China LSPM-CNRS3407 Universite Paris 13Sorbonne Paris CiteVilletaneuse93430France

First-principles methods based on density functional theory(DFT)are nowadays routinely applied to calculate the elastic constants of materials at temperature of 0 ***,the first-principles calculations of elastic constants at finite temperature are not *** the present work,the feasibility of the ab initio molecular dynamic(AIMD)method in calculations of the temperature dependent elastic constants of relatively"soft"metals,taking face centered cubic(FCC)aluminum(Al)as example,is *** AIMD calculations are performed with carefully selected strain tensors and strain *** parallel with the AIMD calculations,first-principles calculations with the quasiharmonic approximation(QHA)are performed as *** show that all three independent elastic constant components(C11,C12 and C44)of Al from both the AIMD and QHA calculations decrease with increasing temperature T,in good agreement with those from experimental *** work allows us to quantify the individual contributions of the volume expansion,lattice vibration(excluding those contributed to the volume expansion),and electronic temperature effects to the temperature induced variation of the elastic *** Al with stable FCC crystal structure,the volume expansion effect contributes the major part(about 75%~80%)in the temperature induced variation of the elastic *** contribution of the lattice vibration is minor(about 20%~25%)while the electronic temperature effect is *** the elastic constants soften with increasing temperature,FCC Al satisfies the Born elastic stability criteria with temperature up to the experimental melting point.

关键词： Elastic constant First-principle Molecular dynamics Vibration Aluminum

Correlation between the mechanical properties and the<110>texture in a hot-rolled nearβtitanium alloy

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Journal of Materials Science & Technology 2022年第2期97卷 165-168页

作者： Ruifeng Dong Xiaoyang Zhang chenhui li Yuhong Zhao Jinzhong Tian li Wu Hua Hou School of Materials Science and Engineering North University of ChinaTaiyuanShanxi 030051PR China State Key Laboratory of Solidification ProcessingNorthwestern Polytechnical UniversityXi’anShaanxi 710072PR China State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi’anShaanxi 710072PR China

*** Nearβtitanium alloys have been considered as a potential material to fabricate high-strength fasteners in aerospace field owing to their high specific strength,good crack and fatigue resistance[1,2].It is well known that the processing technology determines the microstructure,and the microstructure eventually correlates with the performance of alloys.

关键词： microstructure strength alloy

Interlayer ligand engineering of β-Ni(OH)2 for oxygen evolution reaction

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Science China Chemistry 2020年第11期63卷 1684-1693页

作者： Junying He Yuqin Zou Yucheng Huang chenhui li Yanbo liu ling Zhou Chung-li Dong Xia Lu Shuangyin Wang State Key Laboratory of Chem/Bio-Sensing and Chemometrics College of Chemistry and Chemical EngineeringHunan UniversityChangsha 410082China Department of Physics Tamkang UniversityNew Taipei City 25137China School of Materials Sun Yat-sen UniversityGuangzhou 510275China

Oxygen evolution reaction(OER)is a bottleneck process for many electrochemical devices due to the sluggish kinetics,for which advanced electrocatalysts should be carefully ***-based materials have been extensively studied to catalyze ***,their performances are still below the expectation and the active sites are often ***,we have successfully modulated the electronic and surface properties of layeredβ-Ni(OH)2 by the interlayer ligand engineering,aiming to design novel efficient electrocatalysts and unveil the catalysis *** one-step solvothermal reaction,alkoxyl substitutedβ-Ni(OH)2 with variable interlayer distances is obtained,and the ethoxyl substituted one(NiEt)shows great potential for efficient *** the assistance of powder X-ray diffraction and crystalline structure computational simulation,the formula of alkoxyl substitutedβ-Ni(OH)2 are *** X-ray absorption spectroscopy studies combined with ex-situ analyses revealed that the critical active species of NiEt is formed via hydroxylation and subsequent de-protonation,with high valent Niδ+(3<δ≤3.66).The corresponding catalytic reaction pathway and mechanism are proposed.

关键词： alkoxyl substitution β-Ni(OH)2 oxygen evolution reaction operando

Microwave-assisted acid-induced formation of linker vacancies within Zr-based metal organic frameworks with enhanced heterogeneous catalysis

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Chinese Chemical Letters 2021年第2期32卷 787-790页

作者： Yu liang chenhui li Lanjun Chen Jia Huo Mohammed Loubidi Yangyang Zhou Yanbo liu State Key Laboratory of Chem/Bio-sensing and Chemometrics College of Chemistry and Chemical Engineering.Hunan UniversityChangsha 410082China Hunan Provincial Key Laboratory of Advanced Materials for New Energy Storage and Conversion.Hunan University of Science and Technology Xiangtan 411201China

Herein,we report a microwave-assisted acid-induced post-treatment method for the formation of linker vacancies within Zr-based metal organic frameworks(Zr-MOFs).The number of linker vacancies can be easily regulated with this method by changing the concentration of the HCl solution and the duration of microwave *** optimized defective UiO-66 showed higher linker defects with a higher specific surface area and thermal *** results of the catalytic cyclization of citronella showed that the Zr-MOFs with more defects exhibited enhanced catalytic *** work may provide a new method for the creation of defective MOFs with high activity and stability.

关键词： Metal-organic frameworks Microwave Acid etching linker vacancy Stability Heterogeneous catalysis

Circumventing chemo-mechanical failure of Sn foil battery anode by grain refinement and elaborate porosity design

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Journal of Energy Chemistry 2021年第11期30卷 477-484,I0010页

作者： Shuibin Tu Xin Ai Xiancheng Wang Siwei Gui Zhao Cai Renming Zhan Yuchen Tan Weiwei liu Hui Yang chenhui li Yongming Sun State Key Laboratory of Material Processing and Die&Mould Technology School of Materials Science and EngineeringHuazhong University of Science and TechnologyWuhan 430074HubeiChina b Wuhan National Laboratory for Optoelectronics and School of Optical and Electronic Information Huazhong University of Science and TechnologyWuhan 430074HubeiChina Department of Mechanics School of Aerospace EngineeringHuazhong University of Science and TechnologyWuhan 430074HubeiChina

Tin (Sn) metal foil is a promising anode for next-generation high-energy–density lithium-ion batteries (liBs) due to its high capacity and easy processibility. However, the pristine Sn foil anode suffers nonuniform alloying/dealloying reaction with lithium (li) and huge volume variation, leading to electrode pulverization and inferior electrochemical performance. Herein, we proposed that reduced grain size and elaborate porosity design of Sn foil can circumvent the nonuniform alloy reaction and buffer the volume change during the lithiation/delithiation cycling. Experimentally, we designed a three-dimensional interconnected porous Sn (3DIP-Sn) foil by a facile chemical alloying/dealloying approach, which showed improved electrochemical performance. The enhanced structure stability of the as-fabricated 3DIP-Sn foil was verified by chemo-mechanical simulations and experimental investigation. As expected, the 3DIP-Sn foil anode revealed a long cycle lifespan of 4400 h at 0.5 mA cm^(−2) and 1 mAh cm^(−2) in Sn||li half cells. A 3DIP-Sn||liFePO_(4) full cell with liFePO_(4) loading of 7.1 mg cm^(−2) exhibited stable cycling for 500 cycles with 80% capacity retention at 70 mA g^(−1). Pairing with high-loading commercial liNi0.6Co0.2Mn0.2O_(2) (NCM622, 18.4 mg cm^(−2)) cathode, a 3DIP-Sn||NCM622 full cell delivered a high reversible capacity of 3.2 mAh cm^(−2). These results demonstrated the important role of regulating the uniform alloying/dealloying reaction and circumventing the localized strain/stress in improving the electrochemical performance of Sn foil anodes for advanced liBs.

关键词： Sn foil anode 3D interconnected porous structure Grain refinement Uniform alloying/dealloying reaction Chemo-mechanical failure

Design of flexible inorganic BiFe_(0.93)Mn_(0.07)O_(3) ferroelectric thin films for nonvolatile memory

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Journal of Materiomics 2020年第3期6卷 600-606页

作者： Bingbing Yang chenhui li Miao liu Renhuai Wei Xianwu Tang ling Hu Wenhai Song Xuebin Zhu Yuping Sun Key Laboratory of Materials Physics Institute of Solid State PhysicsChinese Academy of SciencesHefei230031China University of Science and Technology of China Hefei230026China High Magnetic Field Laboratory Chinese Academy of SciencesHefei230031China

Flexible ferroelectric memories,endowing with high data storage density,provide a chance for the nextgeneration wearable ***,flexible inorganic Mn-doped BiFeO_(3) thin films were directly integrated on fluorophlogopite mica(F-Mica)substrates by an easy and low-cost all solution chemical solution deposition(AS-CSD)*** integration of LaNiO_(3) buffer layer can improve the film surface density and *** flexible characteristic can be achieved by reducing the thickness of F-Mica substrates for the ferroelectric thin *** contrast to BiFe_(0.93)Mn_(0.07)O_(3)/LaNiO_(3)/Si thin film deposited on rigid substrates(Si),the BiFe_(0.93)Mn_(0.07)O_(3)/LaNiO_(3)/F-mica fabricated on F-Mica show better ferroelectric performances due to the improved crystal growth and less *** importantly,the obtained BiFe_(0.93)Mn_(0.07)O_(3)/LaNiO_(3)/F-mica ferroelectric thin films still show large remnant polarization of Pr ~64 μC/cm^(2)(deterioration of ~7.2%),good antifatigue properties up to 1.2×10^(8) cycles and outstanding retention behaviors for 1.6×10^(4) s after continuous *** work will provide a feasible route to fabricate flexible inorganic ferroelectric thin films through low-cost solution method and show attractive comprehensive performances in next-generation wearable smart devices.

关键词： Inorganic ferroelectric Flexible electronics Lead-free BiFe_(0.93)Mn_(0.07)O_(3)

A β-glucosidase-producing M-2 strain: Isolation from cow dung and fermentation parameter optimization for flaxseed cake

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Animal Nutrition 2019年第1期5卷 101-108页

作者： chenhui li Junshu Wei Yaping Jing Baoxia Teng Pingrong Yang Xinjun Chen Haiying Huang Tang Zhao Tuanjie Che Chunjiang Zhang School of life Sciences Lanzhou University Key Laboratory of Cell Activities and Stress Adaptations of the Ministry of Education Lanzhou University Gansu Key Laboratory of Functional Genomics and Molecular Diagnosis Gansu Key Laboratory of Biomonitoring and Bioremediation for Environmental Pollution Lanzhou University Gansu Institute of Drug Control

Flaxseed cake contains cyanogenic glucosides, which can be metabolized into hydrocyanic acid in an animal's body, leading to asphyxia poisoning in cells. Beta-glucosidase is highly efficient in degrading cyanogenic glucosides. The Cattle may have b-glucosidase-producing strains in the intestinal tract after eating small amounts of flaxseed cake for a long time. This study aimed to isolate of a strain from cow dung that produces b-glucosidase with high activity and can significantly reduce the amount of cyanogenic glucosides. We used cow dung as the microflora source and an esculin agar as the selective medium. After screening with 0.05% esculin and 0.01% ferric citrate, we isolated 5 strains producing high amounts of b-glucosidase. In vitro flaxseed cake fermentation was fermented by these 5 strains, in which the strain M-2 exerted the best effect(P lichtheimia ramosa and used as the fermentation strain to optimize the fermentation parameters by a single factor analysis and orthogonal experimental design. The optimum condition was as follows: inoculum size3%, water content 60%, time 144 h, and temperature 32℃. Under this condition, the removal rate of cyanogenic glucosides reached 89%, and crude protein increment reached 44%. These results provided a theoretical basis for the removal of cyanogenic glucosides in flaxseed and the comprehensive utilization of flaxseed cake.

关键词： Flaxseed cake Cyanogenic glycosides Fermentation b-glucosidase Crude protein lichtheimia

A Graphical Analysis on Compensation Designs of Large-gap CPT systems for EV Charging Applications

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CES Transactions on Electrical Machines and Systems 2018年第2期2卷 232-242页

作者： chenhui li Xiaomeng Zhao Chenglin liao lifang Wang Key Laboratory of Power Electronics and Electric Drive Institute of Electrical EngineeringChinese Academy of SciencesBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China School of Automation Beijing Information Science and Technology UniversityBeijing 100192China

Capacitive power transfer(CPT)technology is a newly emerging research focus for EV charging *** to the absence of eddy current loss and light weight of the capacitive coupling metal plates,CPT technology is considered to be a promising alternative to the inductive power transfer(IPT)*** this paper,the recent designs of large-gap CPT systems designed for EV charging applications are *** a graphical method based on Smith chart is proposed to analyze the characteristics of the compensation *** the design objectives graphically represented,the Smith chart can be used to visually analyze the performance of a compensation design,which could be helpful in multi-objectives design of the CPT *** graphic features of three major design objectives on the Smith chart are *** guidelines of a good compensation design are concluded.

关键词： Capacitive power transfer compensation design matching network.

Study on the relationship of iodine nutritional status with thyroid function and autoantibodies in pregnant women in Baotou

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Discussion of Clinical Cases 2020年第1期7卷 3-7页

作者： Yuanyuan Fan Yalu Wang chenhui li Ziling li Department of Endocrinology Baogang HospitalBaotouInner MongoliaChina The Second Military Medical University ShanghaiChina

Objective:To investigate the relationship of iodine nutritional status with thyroid function in pregnant women in Baotou,and provide a scientific basis for the guide of reasonable iodine ***:By use of As-Ce catalysis spectrophotometry,the urinary iodine concentration was determined in 90 women during different periods of pregnancy admitted to Baogang Hospital of Inner Mongolia from January 2017 to December *** determination of thyroid function and the autoantibody level was carried out by electro-chemiluminescence immunoassay(ECliA).Results:In the early trimester of pregnancy,pregnant women with iodine deficiency,iodine sufficiency and iodine excess accounted for 36.67%,40.00%and 23.33%respectively;in the middle trimester of pregnancy,they accounted for 66.67%,26.67%and 6.66%respectively;they made up 40.00%,40.00%and 20.00%respectively in the late trimester of *** rate of iodine deficiency in women in the middle trimester of pregnancy was significantly higher than that in women in the early and the late trimesters of pregnancy respectively,and the difference was statistically significant(plin *** matter in the pregnant women with iodine deficiency or with iodine excess,the abnormality rate of thyroid function and autoantibodies was significantly higher than that in the pregnant women with iodine *** difference was statistically significant(plity rate of thyroid

关键词： Iodine nutritional status Pregnancy Urinary iodine Thyroid function