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Finite-temperature ductility-brittleness and electronic structures of Al_(n)Sc(n=1,2 and 3)

Rare Metals 2024年第8期43卷 3974-3989页

作者： Xue-Qian Wang Ying Zhao Hao-Xuan Liu Shu-Chen Sun Hong-Bo Yang Jia-Min Zhong gan-feng tu Song Li Yu-Dong Zhang Claude Esling Hai-Le Yan Liang Zuo Key Laboratory for Anisotropy and Texture of Materials(Ministry of Education) School of Material Science and EngineeringNortheastern UniversityShenyang 110819China School of Metallurgy Northeastern UniversityShenyang 110819China Rare Earth Functional Materials(Xiong'an)Innovation Center Co. Ltd.Xiong'an 071700China Laboratoire d'étude des Microstructures et de Mécanique des Matériaux(LEM3) Unikersitéde Lorraine57045MetzFrance

Finite-temperature ductility-brittleness and electronic structures of Al_(3)Sc,Al_(2)Sc and AlSc are studied comparatively by first-principles calculations and ab initio molecular *** show that Al_(3)Sc and Al_(2)Sc are brittle at both ground state and finite temperatures,while AlSc possesses a significantly superior *** ground state,AlSc is ductile from Pugh's and Poisson's criteria,while it is brittle in Pettifor's *** ductility of all Al_(3)Sc,Al_(2)Sc and AISc improves greatly with the elevated ***,the Cauchy pressure of AlSc undergoes a transition from negative to *** T>600 K,AlSc is unequivocally classified as ductile from all criteria *** all compounds,the Al-Al bond originated from s-p and p-p orbital hybridizations,and the Al-Sc bond dominated by p-d covalent hybridization,are the first and second strongest chemical bonds,*** explain the difference in mechanical properties,the mean bond strength(MBS)is introduced in this *** weaker Al-Al bond in AlSc,leading to a smaller MBS,could be the origin of the softer elastic stiffness and superior intrinsic *** longer length of the Al-Al bond in AlSc is responsible for its weaker bond ***,the enhanced metallicity of the Al-Al bond in AlSc would also contribute to its exceptional *** longer length of the Al-Al bond in AISc is responsible for its weaker bond ***,the enhanced metallicity of the Al-Al bond in AlSc would also contribute to its exceptional ductility.

关键词： Al-Sc Target materials Intrinsic ductility Finite-temperature elastic constant First-principles calculation

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Rapid recovery of polycrystalline silicon from kerf loss slurry using double-layer organic solvent sedimentation method

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International Journal of Minerals,Metallurgy and Materials 2013年第10期20卷 947-952页

作者： Peng-fei Xing Jing Guo Yan-xin Zhuang feng Li gan-feng tu School of Materials and Metallurgy Northeastern University Xinjiang Joinworld Co. Ltd.Xinjiang Uygur Autonomous Region Key Laboratory of Electromagnetic Processing of Materials Northeastern University

The rapid development of photovoltaic （PV） industries has led to a shortage of silicon feedstock. However, more than 40% silicon goes into slurry wastes due to the kerf loss in the wafer slicing process. To effectively recycle polycrystalline silicon from the kerf loss slurry, an innovative double-layer organic solvent sedimentation process was presented in the paper. The sedimentation velocities of Si and SiC particles in some organic solvents were investigated. Considering the polarity, viscosity, and density of solvents, the chloroepoxy propane and carbon tetrachloride were selected to separate Si and SiC particles. It is found that Si and SiC particles in the slurry waste can be successfully separated by the double-layer organic solvent sedimentation method, which can greatly reduce the sedimentation time and improve the purity of obtained Si-rich and SiC-rich powders. The obtained Si-rich powders consist of 95.04% Si, and the cast Si ingot has 99.06% Si.

关键词： silicon purification sedimentation organic solvents waste utilization

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Mineral transition and formation mechanism of calcium aluminate compounds in CaO-Al2O3-Na2O system during high-temperature sintering

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International Journal of Minerals,Metallurgy and Materials 2020年第7期27卷 924-932页

作者： Hai-yan Yu Xiao-lin Pan Yong-pan Tian gan-feng tu School of Metallurgy Northeastern UniversityShenyang 110819China

The mineral transition and formation mechanism of calcium aluminate compounds in CaO-Al2O3-Na2O system during the hightemperature sintering process were systematically investigated using DSC-TG,XRD,SEM-EDS,FTIR,and Raman spectra,and the crystal structure of Na4Ca3(AlO2)10 was also simulated by Material Studio *** results indicated that the minerals formed during the sintering process included Na4Ca3(AlO2)10,CaO·Al2O3,and 12 CaO·7 Al2O3,and the content of Na4Ca3(AlO2)10 could reach 92 wt%when sintered at 1200°C for 30 *** main formation stage of Na4Ca3(AlO2)10 occurred at temperatures from 970 to 1100°C,and the content could reach82 wt%when the reaction temperature increased to 1100°*** crystal system of Na4Ca3(AlO2)10 was tetragonal,and the cells preferred to grow along crystal planes(110)and(210).The formation of Na4Ca3(AlO2)10 was an exothermic reaction that followed a secondary reaction model,and its activation energy was 223.97 kJ/mol.

关键词： calcium aluminate sodium oxide crystal structure formation kinetics sintering

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Capturing and visualizing the phase transition mediated thermal stress of thermal barrier coating materials via a cross-scale integrated computational approach

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Journal of Advanced Ceramics 2024年第4期13卷 413-428页

作者： Mengdi gan Tianlong Lu Wei Yu Jing feng Xiaoyu Chong Faculty of Materials Science and Engineering Kunming University of Science and TechnologyKunming 650093China

The generation and evaluation of severely high thermal stress(σ)is known to be responsible for failure of thermal barrier coatings(TBCs)during thermal *** is crucial and challenging to capture fluctuations inσcaused by the phase transition,which has motivated us to develop a high-throughput multiscale evaluation method forσin TBCs that considers the phase transition of the top ceramic materials by coupling first-principles calculations with finite element *** method quantitatively evaluates and visualizesσof the real TBC structure under thermal cycling by multifield ***,the thermophysical properties calculated by the first-principles calculations consider the effects of temperature and phase transition,which not only reduces the cost of obtaining data but also has a more physical *** this work,rare earth tantalites(RETaO_(4))are introduced as ceramic layers,and the results demonstrate thatσundergoes a rapid escalation near the phase transition temperature(T_(t)),particularly in the TBCs_GdTaO_(4) system,where it rises from 224 to 435 *** discontinuity inσmay originate from the significant alterations in Young’s modulus(increase by 27%–78%)and thermal conductivity(increase by 53%–146%)near T_(t).The TBCs_NdTaO_(4) and TBCs_SmTaO_(4) systems exhibit noteworthy temperature drop gradients and minimalσfluctuations,which are beneficial for extending service lifetime of *** approach facilitates the prediction of failure mechanisms and provides theoretical guidance for the reverse design of TBC materials to obtain low thermal stress systems.

关键词： thermal conductivity first-principles calculations thermodynamics thermal stress thermophysical properties

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Unraveling the complexity of polycystic ovary syndrome with animal models

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Journal of Genetics and Genomics 2024年第2期51卷 144-158页

作者： Huanju Liu Mixue tu Zhiyong Yin Dan Zhang Jun Ma feng He Center for Genetic Medicine The Fourth Affiliated HospitalZhejiang University School of MedicineHangzhouZhejiang 310058China Key Laboratory of Women's Reproductive Health of Zhejiang Province and Department of Reproductive Endocrinology Women's HospitalZhejiang University School of MedicineHangzhouZhejiang 310006China Zhejiang Provincial Clinical Research Center for Child Health Women's HospitalZhejiang University School of MedicineHangzhouZhejiang 310006China Clinical Research Center on Birth Defect Prevention and Intervention of Zhejiang Province HangzhouZhejiang 310006China Institute of Genetics Zhejiang University International School of MedicineHangzhouZhejiang 310058China Zhejiang Provincial Key Laboratory of Genetic and Developmental Disorder HangzhouZhejiang 310058China

Polycystic ovary syndrome (PCOS) is a highly familial and heritable endocrine disorder. Over half of the daughters born to women with PCOS may eventually develop their own PCOS-related symptoms. Progress in the treatment of PCOS is currently hindered by the complexity of its clinical manifestations and incomplete knowledge of its etiopathogenesis. Various animal models, including experimentally induced, naturally occurring, and spontaneously arising ones, have been established to emulate a wide range of phenotypical and pathological traits of human PCOS. These studies have led to a paradigm shift in understanding the genetic, developmental, and evolutionary origins of this disorder. Furthermore, emerging evidence suggests that animal models are useful in evaluating state-of-the-art drugs and treatments for PCOS. This review aims to provide a comprehensive summary of recent studies of PCOS in animal models, highlighting the power of these disease models in understanding the biology of PCOS and aiding high-throughput approaches.

关键词： Polycystic ovary syndrome Animal model Genetc manipulation Developmnental progtanning Drug screening

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Pre-desilication and digestion of gibbsitic bauxite with lime in sodium aluminate liquor

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International Journal of Minerals,Metallurgy and Materials 2012年第11期19卷 973-977页

作者： Xiao-lin Pan Hai-yan Yu Kai-wei Dong gan-feng tu Shi-wen Bi School of Materials and Metallurgy Northeastern UniversityShenyang 110004China

The effect of lime on the pre-desilication and digestion of gibbsitic bauxite in synthetic sodium aluminate liquor at different tem- peratures was investigated. The bauxite is comprised of gibbsite, aluminogoethite, hematite, kaolin, quartz, and minor boehmite. Lime in- creases the desilication efficiency of the bauxite during the pre-desilication process by promoting the conversion of sodalite and cancrinite to hydrogamet. Desilication reactions during the digestion process promoted by lime result in the loss of A1203 entering the red mud, but the amount of aluminogoethite-to-hematite conversion promoted by lime leads to the increase of aluminogoethific A1203 entering the digested liquor. The alumina digestion rate at 245~C is higher than that at 145 C due to the more pronounced conversion of aluminogoethite to hema- tite. The soda consumption during the digestion process decreases due to lime addition, especially at higher temperatures.

关键词： bauxite ore treatment lime sodium aluminate desilication alumina Bayer process

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Molecular Dynamics Simulation of Shock Response of CL-20 Co-crystals Containing Void Defects

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Defence Technology（防务技术） 2024年第1期31卷 364-374页

作者： Changlin Li Wei Yang Qiang gan Yajun Wang Lin Liang Wenbo Zhang Shuangfei Zhu Changgen feng State Key Laboratory of Explosion Science and Technology Beijing Institute of TechnologyBeijing 100081China School of Materials Science&Engineering Beijing Institute of TechnologyBeijing 100081China

To investigate the effect of void defects on the shock response of hexanitrohexaazaisowurtzitane(CL-20)co-crystals,shock responses of CL-20 co-crystals with energetic materials ligands trinitrotoluene(TNT),1,3-dinitrobenzene(DNB),solvents ligands dimethyl carbonate(DMC) and gamma-butyrolactone(GBL)with void were simulated,using molecular dynamics method and reactive force *** is found that the CL-20 co-crystals with void defects will form hot spots when impacted,significantly affecting the decomposition of molecules around the *** degree of molecular fragmentation is relatively low under the reflection velocity of 2 km/s,and the main reactions are the formation of dimer and the shedding of nitro *** existence of voids reduces the safety of CL-20 co-crystals,which induced the sensitivity of energetic co-crystals CL-20/TNT and CL-20/DNB to increase more *** has occurred under the reflection velocity of 4 km/s,energetic co-crystals are easier to polymerize than solvent co-crystals,and are not obviously affected by *** results show that the energy of the wave decreases after sweeping over the void,which reduces the chemical reaction frequency downstream of the void and affects the detonation performance,especially the solvent co-crystals.

关键词： CL-20 co-crystals Molecular dynamics simulation Reactive forcefield Impact response Hot spot Void defect

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The optimal atropine concentration for myopia control in Chinese children: a systematic review and network Metaanalysis

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International Journal of Ophthalmology(English edition) 2024年第6期17卷 1128-1137页

作者： Xiao-Yan Wang Hong-Wei Deng Jian Yang Xue-Mei Zhu feng-Ling Xiang Jing tu Ming-Xue Huang Yun Wang Jin-Hua gan Wei-Hua Yang School of Nursing Southwest Medical UniversityLuzhou 646600Sichuan ProvinceChina Shenzhen Eye Institute Shenzhen Eye HospitalJinan UniversityShenzhen 518040Guangdong ProvinceChina Luzhou Traditional Chinese Medicine Hospital Luzhou 646000Sichuan ProvinceChina The Affiliated Hospital of Southwest Medical University Luzhou 646099Sichuan ProvinceChina

AIM:To figure out whether various atropine dosages may slow the progression of myopia in Chinese kids and teenagers and to determine the optimal atropine concentration for effectively slowing the progression of ***:A systematic search was conducted across the Cochrane Library,PubMed,Web of Science,EMBASE,CNKI,CBM,VIP,and Wanfang database,encompassing literature on slowing progression of myopia with varying atropine concentrations from database inception to January 17,*** extraction and quality assessment were performed,and a network Meta-analysis was executed using Stata version 14.0 *** were visually represented through ***:Fourteen papers comprising 2475 cases were included;five different concentrations of atropine solution were *** network Meta-analysis,along with the surface under the cumulative ranking curve(SUCRA),showed that 1%atropine(100%)>0.05%atropine(74.9%)>0.025%atropine(51.6%)>0.02%atropine(47.9%)>0.01%atropine(25.6%)>control in refraction change and 1%atropine(98.7%)>0.05%atropine(70.4%)>0.02%atropine(61.4%)>0.025%atropine(42%)>0.01%atropine(27.4%)>control in axial length(AL)***:In Chinese children and teenagers,the five various concentrations of atropine can reduce the progression of *** the network Meta-analysis showed that 1%atropine is the best one for controlling refraction and AL change,there is a high incidence of adverse effects with the use of 1%***,we suggest that 0.05%atropine is optimal for Chinese children to slow myopia progression.

关键词： atropine China children and adolescents myopia network Meta-analysis

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Lotus root-like RuIr alloys with close-packed(0001)branches:Strain-driven performance for acidic water oxidation

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Journal of Energy Chemistry 2024年第5期92卷 579-590页

作者： Mingyue Xiao Wanli Xu Rongchao Li Yanhui Sun Jingjun Liu feng Liu Jun gan Shixin Gao Beijing Key Laboratory of Electrochemical Process and Technology for Materials Beijing University of Chemical TechnologyBeijing 100029China Yunnan Precious Metals Lab Kunming 650100YunnanChina

Achieving composition tunability and structure editability of nanoalloys with high level strain may be an efficient strategy to remarkably boost catalytic performance toward oxygen evolution reaction(OER)in acidic water ***,lotus root-like RuIr alloys with native micro-strain were constructed by an epitaxial growth of Ru-richened hcp-(0001)branches on Ir-richened fcc-(111)seeds using a polyol thermal synthesis *** resultant Ru_(60)Ir_(40) alloy shows an OER overpotential of 197 mV at 10 mA cm^(-2) and a Tafel slope of 46.59 mV dec^(-1),showing no obvious activity decay for 80 h continuous chronopotentiometry test in 0.5 M H_(2)SO_(4).The related characterizations including X-ray absorption fine structure(XAFS)spectroscopy and density functional theory(DFT)calculations show that that the remarkably improved activity of the lotus root-like alloy can be attributed to the(0001)facet-triggered strain,which can efficiently optimize the electronic band structure of the active metal and the weakening of the chemisorption of oxygen-containing substances to boost OER ***,this work provides a new strategy to designing a class of advanced electrocatalysts with high strain using diverse nanostructures as building materials for carbon-free clean energy conversion systems.

关键词： Rulr alloy Lotusroot-like structure Strain Oxygene volution reaction Activity

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The synergistic regulatory effect of PTP1B and PTK inhibitors on the development of Oedaleus decorus asiaticus Bei-Bienko

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Journal of Integrative Agriculture 2024年第8期23卷 2752-2763页

作者： Shuang Li Sibo Liu Chaomin Xu Shiqian feng Xiongbing tu Zehua Zhang State Key Laboratory for Biology of Plant Diseases and Insect Pests Institute of Plant ProtectionChinese Academy of Agricultural SciencesBeijing 100193China Chongqing Academy of Agricultural Sciences Chongqing 401329China Institute of Grassland Research Chinese Academy of Agricultural SciencesHohhot 010010China Inner Mongolia University Hohhot 010019China Scientific Observation and Experimental Station of Pests in Xilin Gol Rangeland Institute of Plant ProtectionChinese Academy of Agricultural SciencesXilinhot 026000China

Tyrosine phosphorylation is crucial for controlling normal cell growth,survival,intercellular communication,gene transcription,immune responses,and other *** tyrosine phosphatase(PTP)and protein tyrosine kinases(PTK)can achieve this goal by regulating multiple signaling *** decorus asiaticus is an important pest that infests the Mongolian Plateau *** aimed to evaluate the survival rate,growth rate,overall performance,and ovarian developmental morphology of the 4th instar nymphs of *** asiaticus while inhibiting the activity of protein tyrosine phosphatase-1B(PTP1B)and *** addition,the expression and protein phosphorylation levels of key genes in the MAPK signaling pathway and antioxidant enzyme activity were *** results showed no significant differences in survival rate,growth rate,or overall performance between PTP1B inhibitor treatment and ***,after PTK inhibitor treatment,these indexes were significantly lower than those in the *** ovarian size of female larvae after 15 days of treatment with PTK inhibitors showed significantly slower development,while female larvae treated with PTP1B exhibited faster ovarian growth than the control *** comparison to controls and nymphs treated with PTK inhibitors,the expression and phosphorylation levels of key genes in the MAPK signaling pathway under PTP1B inhibitor treatments were significantly higher in 4th instar ***,reactiveoxygen(ROS)species levels and the activities of NADPH oxidase and other antioxidant enzymes were considerably reduced,although they were significantly greater in the PTK inhibitor *** results suggest that PTP1B and PTK feedback inhibition in the mitogen-activated-protein kinases(MAPK)signal transfer can regulate the physiological metabolism of the insect as well as its developmental *** findings can facilitate future uses of PTP1B and PTK inhibitors in controlling insect development to help contro

关键词： PTP1B PTK inhibitor MAPK pathway Oedaleus decorus asiaticus development

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