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Unfolding the structure-property relationships of Li_(2)S anchoring on two-dimensional materials with high-throughput calculations and machine learning
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作者 Lujie Jin Hongshuai Wang +2 位作者 Hao Zhao Yujin Ji Youyong Li 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2023年第7期31-39,I0002,共10页
Lithium-sulfur(Li-S)batteries are notable for their high theoretical energy density,but the‘shuttle effect’and the limited conversion kinetics of Li-S species can downgrade their actual performance.An essential stra... Lithium-sulfur(Li-S)batteries are notable for their high theoretical energy density,but the‘shuttle effect’and the limited conversion kinetics of Li-S species can downgrade their actual performance.An essential strategy is to design anchoring materials(AMs)to appropriately adsorb Li-S species.Herein,we propose a new three-procedure protocol,named InfoAd(Informative Adsorption)to evaluate the anchoring of Li_(2)S on two-dimensional(2D)materials and disclose the underlying importance of material features by combining high-throughput calculation workflow and machine learning(ML).In this paradigm,we calculate the anchoring of Li_(2)S on 12552D A_(x)B_(y)(B in the VIA/VIIA group)materials and pick out 44(un)reported nontoxic 2D binary A_(x)B_(y)AMs,in which the importance of the geometric features on the anchoring effect is revealed by ML for the first time.We develop a new Infograph model for crystals to accurately predict whether a material has a moderate binding with Li_(2)S and extend it to all 2D materials.Our InfoAd protocol elucidates the underlying structure-property relationship of Li_(2)S adsorption on 2D materials and provides a general research framework of adsorption-related materials for catalysis and energy/substance storage. 展开更多
关键词 Adsorption Anchoring material Li-S battery Extreme gradient boosting Graph neural network Material geometry Semi-supervised learning
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Synthesis of rare earth sulfides and their UV-vis absorption spectra 被引量:16
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作者 袁海滨 张剑辉 +1 位作者 余瑞金 苏锵 《Journal of Rare Earths》 SCIE EI CAS CSCD 2009年第2期308-311,共4页
Rare earth sulfides were systematically synthesized via the sulfurization of their commercial oxide powders using CS2 gas to shorten sulfurization time, and their UV-vis absorption spectra were investigated. The appro... Rare earth sulfides were systematically synthesized via the sulfurization of their commercial oxide powders using CS2 gas to shorten sulfurization time, and their UV-vis absorption spectra were investigated. The appropriate sulfurization conditions were studied. For the rare earth sulfides with the same crystal structure, the sulfurization temperature showed increasing tendency with the decrease of rare earth element atomic radii. The UV-vis absorption spectra of rare earth sulfides did not depend on the crystal structure of rare earth sulfides, but on the 4f electronic structure of rare earth element. The data showed that the optical band gaps of rare earth sulfides were irregular, and the values ranged from 1.65 to 3.75 eV. 展开更多
关键词 稀土硫化物 吸收光谱 VIS UV 合成 晶体结构 稀土元素 氧化物粉体
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Effect of Borax on Hydration and Hardening Properties of Magnesium and Pottassium Phosphate Cement Pastes 被引量:12
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作者 杨建明 钱春香 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS 2010年第4期613-618,共6页
Magnesium and potassium phosphate cement (MKPC) sample were prepared by mixing dead burnt MgO powder, potassium phosphate and different dosages of retarder borax to investigate the effect of borax on its hydration and... Magnesium and potassium phosphate cement (MKPC) sample were prepared by mixing dead burnt MgO powder, potassium phosphate and different dosages of retarder borax to investigate the effect of borax on its hydration and hardening characteristics. The pH value, fluidity, hydration temperature and strength development of MKPC paste were investigated, and the mineralogical composition and microstructural morphology of its hydration products were analyzed. The experimental results indicated that, within a certain dosage, borax caused an endothermal effect for MKPC paste, which decreased the early hydration rate of MKPC paste, increased the fluidity of MKPC paste. Thus, strength and micro-morphology of hardened MKPC are affected. It can be concluded that borax in MKPC paste retards the early hydration rate of MKPC paste by forming a film onto surface of MgO, decreasing the temperature and increasing the pH value of the system. As borax dosage varying, different factors may dorminate the effects. 展开更多
关键词 水化产物 硬化特性 磷酸镁 硼砂 水泥浆体 性能 磷酸盐水泥 样品制备
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Homogenization and Recrystallization of Al-6Mg Alloys with and without Sc and Zr 被引量:12
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作者 姜锋 尹志民 +2 位作者 黄伯云 贺跃辉 陈苏里 《Journal of Rare Earths》 SCIE EI CAS CSCD 2004年第5期600-603,共4页
Plates of Al-6Mg alloys with and without scandium were prepared by semi-continuous cast, homogenization, hot-rolled, cold-rolled and annealing. Based on studying of effects of temperature and time on hardness and cond... Plates of Al-6Mg alloys with and without scandium were prepared by semi-continuous cast, homogenization, hot-rolled, cold-rolled and annealing. Based on studying of effects of temperature and time on hardness and conductivity during homogenization, it was found that homogenization of ingot with Sc and Zr can result in dispersion strengthening. Recrystallization temperature of alloys was studied by hardness method and optical metallographic method. Staring recrystallization temperature of Al-6Mg alloys with Sc and Zr is 375 ℃, increasing by 150 ℃ than Al-6Mg alloys without Sc and Zr. Mechanical properties (σb, σ0.2, δ) of hot-rolled alloy with Sc and Zr are 400 MPa, 280 MPa and 18%; cold-rolled and anneal alloy with Sc and Zr are 420 MPa, 310 MPa and 12% respectively. 展开更多
关键词 同质化 再结晶 铝镁合金 稀土元素 冶金方法
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Microstructure of in situ Al_3Ti/6351Al composites fabricated with electromagnetic stirring and fluxes 被引量:5
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作者 李桂荣 王宏明 +3 位作者 赵玉涛 陈登斌 陈刚 程晓农 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2010年第4期577-583,共7页
The 6351 wrought aluminum alloy and K2TiF6-CaF2-LiCl components were selected as raw materials to fabricate in situ Al3Ti particulate reinforced aluminum alloy at 720℃via direct melt reaction method with electromagne... The 6351 wrought aluminum alloy and K2TiF6-CaF2-LiCl components were selected as raw materials to fabricate in situ Al3Ti particulate reinforced aluminum alloy at 720℃via direct melt reaction method with electromagnetic stirring(EMS).CaF2 and LiCl acted as fluxes to lower the reaction temperature of the system.It is shown that the electromagnetic stirring and fluxes accelerate the emulsion process of K2TiF6.Optical microscopy,scanning electron microscopy,transmission electron microscopy and energy dispersive spectrum were utilized to analyze the microstructure and components of composites.Compared to composites fabricated without EMS and fluxes,the sizes of endogenetic Al3Ti are refined from 10-15μm to 2-4μm,which are often accompanied with silicon element.The morphology of Al3Ti or Al3TiSi0.22 exhibits triangle,quadrilateral and other clumpy patterns. Because of the Ca elements from CaF2,the sizes of Mg2Si decrease from 8-10μm to 1-2μm due to the formation of Ca2Si. 展开更多
关键词 6351 Al alloy MICROSTRUCTURE in situ particle reinforced aluminum composites electromagnetic stirring FLUXES
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Preparation and thermoelectric properties of ternary rare earth sulfide γ-Ce_(3–x)Eu_xS_4 被引量:6
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作者 袁海滨 张剑辉 +1 位作者 余瑞金 苏锵 《Journal of Rare Earths》 SCIE EI CAS CSCD 2008年第6期817-820,共4页
The effect of Eu-substitution on the density and thermoelectric properties of ternary sulfide Ce3–xEuxS4 (0≤x≤0.8) compacts was investigated. Ce3–xEuxS4 powders were prepared via the sulfurization of the oxide usi... The effect of Eu-substitution on the density and thermoelectric properties of ternary sulfide Ce3–xEuxS4 (0≤x≤0.8) compacts was investigated. Ce3–xEuxS4 powders were prepared via the sulfurization of the oxide using CS2 gas at 1473 K. The pressureless sintered Ce3–xEuxS4 compacts in the atmosphere were crystallized in the γ-phase. The density of the Ce3–xEuxS4 compacts increased with the increas-ing of Eu-substitution. Eu-substitution yielded a higher Seebeck coefficient and lower electrical resistivity. The highest value of the thermoe-lectric power factor of 1.41×10–4 W/K2m was obtained for the Ce2.2Eu0.8S4 compact at 673 K. It indicated that Eu-substitution was effective for improving thermoelectric properties of Ce3–xEuxS4. 展开更多
关键词 Ce3-xEuxS4 烧结 电阻率 热点能 稀土
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Control on Crystal Forms of Ultrafine Barium Carbonate Particles and Study on its Mechanism 被引量:4
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作者 HUO Ji-Chuan LIU Shu-Xin YANG Ding-Ming WANG Hai-Bin 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2005年第11期1290-1297,共8页
Barium carbonate particles were prepared by using homogeneous precipitation method and co-precipitation method respectively. Through adding different crystalline controlling modifiers, Barium carbonate particles in fi... Barium carbonate particles were prepared by using homogeneous precipitation method and co-precipitation method respectively. Through adding different crystalline controlling modifiers, Barium carbonate particles in five different shapes including linear, needle-like, pillar- like, sphere-like and dumbbell-like were synthesized. These particles were characterized by SEM and XRD, and their synthetic mechanism was discussed in this paper. 展开更多
关键词 碳酸盐 水晶系 合成方法 理化性质
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Preparation and Corrosion Resistance of Anodic Oxidation Coatings on 2198 and 5A90 Al-Li Alloys 被引量:3
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作者 王赫男 LI Xinming +2 位作者 HE Linbo CUI Baolei LIU Chunzhong 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS 2019年第1期132-137,共6页
2198 and 5A90 Al-Li alloys were anodized with a constant DC potential in 18%H_2SO_4solution(Solu.A) and the mixture solution of 18%H_2SO_4+5%C_2H_2O_4(Solu.B) at room temperature. 12 and 11 V was optimized as the appl... 2198 and 5A90 Al-Li alloys were anodized with a constant DC potential in 18%H_2SO_4solution(Solu.A) and the mixture solution of 18%H_2SO_4+5%C_2H_2O_4(Solu.B) at room temperature. 12 and 11 V was optimized as the applied oxidation potential for 2198 and 5A90 alloys, respectively. Cross-sectional morphology, surface morphology and elements distribution of anodic oxidation coatings were observed by scanning electron microscope equipped with energy dispersive X-ray analysis(SEM/EDX). Corrosion resistance was tested by potentiodynamic polarization plot in 3.5%NaCl solution. The results showed that the thicknesses of coatings obtained at the selected potential in Solu.A and Solu.B were about 50 μm/110 μm for 2198 alloy and 80 μm/110 μm for 5A90 alloy. In both solutions, anodic oxidation coatings of 2198 alloy were primarily composed of Al oxides; those of 5A90 alloy were mainly consisted of Al oxides and a small amount of Mg oxides. The results of potentiodynamic polarization showed that anodic oxidation coatings of 2198 and 5A90 Al-Li alloys had better corrosion resistances than that of untreated alloys. 展开更多
关键词 AL-LI alloy the MIXTURE solution anodic OXIDATION coating corrosion resistance thickness
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Hetero-Epitaxial Diamond Single Crystal Growth on Surface of cBN Single Crystals at High Pressure and High Temperature 被引量:4
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作者 高峰 贾晓鹏 +2 位作者 马红安 郭玮 刘晓兵 《Chinese Physics Letters》 SCIE CAS CSCD 2008年第6期2273-2276,共4页
我们报导立方的硼氮化物单身者晶体在被用作种子的一个新钻石合成过程,当催化剂 / 溶剂和自然像薄片的石墨被用作碳来源, Fe80Ni20 合金粉末被使用。样品用激光拉曼系列和 X 光衍射(XRD ) 被调查。样品的形态学被一台扫描电子显微镜(S... 我们报导立方的硼氮化物单身者晶体在被用作种子的一个新钻石合成过程,当催化剂 / 溶剂和自然像薄片的石墨被用作碳来源, Fe80Ni20 合金粉末被使用。样品用激光拉曼系列和 X 光衍射(XRD ) 被调查。样品的形态学被一台扫描电子显微镜(SEM ) 观察。基于测量结果,我们断定钻石单身者晶体在高温度的条件下面在 cBN 水晶种子上成长了 1230 度 C 和高压力 4.8GPa。这个工作为高质量的异种半导体的合成向一个原来的方法提供 cBN 和钻石单身者晶体,并且为未来开发铺平道路。 展开更多
关键词 立方氮化硼单晶 晶体生长 金刚石 高温高压状态
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Preparation and properties of Cu matrix composite reinforced by carbon nanotubes 被引量:5
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作者 陈小华 李文华 +3 位作者 陈传盛 许龙山 杨植 胡静 《中国有色金属学会会刊:英文版》 CSCD 2005年第2期314-318,共5页
Cu matrix composites reinforced by carbon nanotubes(CNTs) were prepared. The effect of carbon nanotubes on mechanical and tribological properties of the Cu matrix composites were investigated. The chemical method for ... Cu matrix composites reinforced by carbon nanotubes(CNTs) were prepared. The effect of carbon nanotubes on mechanical and tribological properties of the Cu matrix composites were investigated. The chemical method for coating CNTs was reported. The morphology of the fracture surfaces and worn surface were examined by SEM. The results show that Cu/coated-CNTs composites have higher hardness, much better wear resistance and (anti-)(friction) properties than those of the reference Cu alloy (Cu-10Sn) and Cu/uncoated-CNTs composite sintered under the same conditions. The optimal mechanical properties of the composites occurred at 2.25%(mass fraction) of CNTs. The excellent wear resistance and anti-friction properties are attributed to the fiber strengthening effect of CNTs and the effect of the spherical wear debris containing carbon nanotubes on the tribo-surface. 展开更多
关键词 碳纳米管 铜基质加固 复合材料 摩擦性质
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Dependence of Crystal Quality and βValue on Synthesis Temperature in Growing Gem Diamond Crystals 被引量:3
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作者 肖宏宇 贾晓鹏 +6 位作者 臧传义 李尚升 田宇 张亚飞 黄国锋 马利秋 马红安 《Chinese Physics Letters》 SCIE CAS CSCD 2008年第4期1469-1471,共3页
关键词 量子学 激光器 晶体 温度 分析方法
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Comparative Study of Two Carbon Fiber Cathodes and Theoretical Analysis in Microbial Fuel Cells on Ocean Floor 被引量:2
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作者 FU Yubin LIU Yuanyuan +2 位作者 XU Qian LU Zhikai ZHANG Yelong 《Journal of Ocean University of China》 SCIE CAS 2014年第2期257-261,共5页
Cathode activity plays an important role in the improvement of the microbial fuel cells on ocean floor(BMFCs). A comparison study between Rayon-based(CF-R) and PAN-based carbon fiber(CF-P) cathodes is conducted in the... Cathode activity plays an important role in the improvement of the microbial fuel cells on ocean floor(BMFCs). A comparison study between Rayon-based(CF-R) and PAN-based carbon fiber(CF-P) cathodes is conducted in the paper. The two carbon fibers were heat treated to improve cell performance(CF-R-H & CF-P-H), and were used to build a new BMFCs structure with a foamy carbon anode. The maximum power density was 112.42 mW m-for CF-R-H, followed by 66.6 mW m-2 for CF-R, 49.7 mW m-2 for CF-P-H and 21.6 mW m-2 for CF-P respectively. The higher specific area and deep groove make CF-R have a better power output than with CF-P. Meanwhile, heat treatment of carbon fiber can improve cell power, nearly two-fold higher than heat treatment of plain fiber. This improvement may be due to the quinones group formation to accelerate the reduction of oxygen and electron transfer on the fiber surface in the three phase boundary after heat treatment. Compared to PAN-based carbon fiber, Rayon-based carbon fiber would be preferentially selected as cathode in novel BMFCs design due to its high surface area, low cost and higher power. The comparison research is significant for cathode material selection and cell design. 展开更多
关键词 微生物燃料电池 碳纤维阴极 PAN基碳纤维 洋底 功率密度 小区设计 热处理 比表面积
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Microwave Irradiation Treatment of Wood Flour and Its Application in PVC-Wood Flour Composites 被引量:3
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作者 胡圣飞 陈文 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS 2007年第1期148-152,共5页
The technique of microwave irradiation induced free radical bulk- polyaddition reactions in porous wood flour was used to modify wood flour. The behaviors of the modified wood flour under microwave irradiation, such a... The technique of microwave irradiation induced free radical bulk- polyaddition reactions in porous wood flour was used to modify wood flour. The behaviors of the modified wood flour under microwave irradiation, such as thermal stability and moisture sorption properties, were studied. A kind of semi- interpenetrating polymer network wood four (Semi-IPN-WF) can be formed through polymerization of MMA in the porous wood flour by microwave irradiation, and the thermal decomposition temperature of the semi-IPN- WF is considerably increased. PVC/Semi-IPN-WF composites were prepared by melt mixing in double rolls, which exhibit improved rheological properties, lower water sorption properties and outstanding mechanical performances. 展开更多
关键词 木粉 改性 微波辐射处理 木塑复合材料 聚氯乙烯
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Mechanistic Studies of Atmospheric Corrosion Behavior of Al and Al-based Alloys in a Tropical Marine Environment 被引量:2
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作者 崔中雨 GE Feng +4 位作者 李晓刚 ZHU Min XIAO Kui DONG Chaofang WANG Xin 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS 2017年第3期633-639,共7页
Atmospheric corrosion behavior of pure Al 1050 A, 5A02 and 6A02 aluminum alloys exposed to a tropical marine environment for 4 years was investigated. Synergetic effect of Cl^-deposition rate and time of wetness resul... Atmospheric corrosion behavior of pure Al 1050 A, 5A02 and 6A02 aluminum alloys exposed to a tropical marine environment for 4 years was investigated. Synergetic effect of Cl^-deposition rate and time of wetness resulted in an abnormal increase in weight loss and a significant fluctuation in corrosion rate. Pitting corrosion occurred on the three metals. Pits on 5A02 alloy were easy to initiate and inclined to propagate laterally to form higher corrosion area and shallower corrosion pits, while pits on 6A02 alloy presented the opposite appearances. This was further confirmed by the cyclic polarization experiments. 展开更多
关键词 铝基合金 腐蚀行为 海洋环境 大气 热带 机理 腐蚀速率 协同作用
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Formation mechanism of bimetal composite layer between LCS and HCCI 被引量:2
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作者 Yong-chang Zhu Zun-jie Wei +2 位作者 Shou-fan Rong Hong-wei Wang Chun-ming Zou 《China Foundry》 SCIE 2016年第6期396-401,共6页
A low carbon steel(LCS)/high chromium white cast iron(HCCI) bimetal wear plate about 20 mm in thickness was prepared by liquid-liquid bimetal composite casting technology to substitute for the welding wear plate. A cl... A low carbon steel(LCS)/high chromium white cast iron(HCCI) bimetal wear plate about 20 mm in thickness was prepared by liquid-liquid bimetal composite casting technology to substitute for the welding wear plate. A clear and distinguishable composite layer between the LCS and the HCCI was detected with SEM, and the composition and phase were analyzed through EDS and XRD. The composite layer was composed of three sublayers from the LCS to the HCCI: pearlite transition layer, composite layer, and HCCI transition layer. The Vickers hardness from the pearlite transition layer to the HCCI transition layer was 360 HV to 855 HV. The austenite grows as dendrites between the composite layer and the HCCI transition layer under constitutional undercooling. A large amount of C and Cr, and a small amount of Si and Mn dissolve in the matrix. Granular Cr_7C_3 is uniformly distributed. Due to the solute redistribution at the solid-liquid interface, the primary austenite grows from planar to cellular and finally to the distinct dendrite crystals. The dendrite crystals have an obvious growth direction perpendicular to the composite layer. 展开更多
关键词 liquid-liquid composite casting bimetal wear plate composite layer dendritic austenite
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Design and Simulation of High-power LED Array Packaging 被引量:3
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作者 TIAN Da-lei GUAN Rong-feng WANG Xing 《Semiconductor Photonics and Technology》 CAS 2008年第1期56-60,共5页
Thermal management is one of the key technologies for high-power Light emitting diode(LED)entering into the general illuminating field.Successful thermal management depends on optimal packaging structure and selected ... Thermal management is one of the key technologies for high-power Light emitting diode(LED)entering into the general illuminating field.Successful thermal management depends on optimal packaging structure and selected packaging materials.In this paper,the aluminum is employed as a substrate of LED,3×3 array chips are placed on the substrate,heat dissipation performance is simulated using finite element analysis(FEA)software,analyzed are the influences on the temperature of the chip with different convection coefficient,and optical properties are simulated using optical analysis software.The results show that the packaging structure can not only effectually improve the thermal performance of high-power LED array but also increase the light extraction efficiency. 展开更多
关键词 高功率LED 热量处理 光学性质 模拟
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Development and application of WGQ type micro-computer-based electromagnetic nondestructive testing instrument for quality of metal material 被引量:2
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作者 万静 何云斌 +1 位作者 樊景云 万国庆 《中国有色金属学会会刊:英文版》 CSCD 2002年第6期1058-1062,共5页
The WGQ type micro computer based electromagnetic nondestructive testing instrument for quality of metal material was developed on the principle of electromagnetic induction. The invention and marketing of the WGQ ins... The WGQ type micro computer based electromagnetic nondestructive testing instrument for quality of metal material was developed on the principle of electromagnetic induction. The invention and marketing of the WGQ instrument has solved the world wide tough problem of the "N" shape relation between the indicated values of testing instruments and the hardness of most metal parts, particularly steel and iron parts. It has also greatly improved the hardness testing precision of aluminium alloy. Consequently the instrument can accurately perform either the quantitative testing of aluminium alloy, steel and iron parts hardness or the qualitative testing of their internal and external defects such as cracks, over burnt and so on. Its hardness testing precision is HRB±0.7, HRC±1 and HB±10. The testing speed can reach 1 500 parts per hour. The instrument has already been successfully applied to the spot of lots of factories. 展开更多
关键词 硬度 电磁非破坏性测试 磁导 电导率
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Separation of liquefied product of Salix psammophila by column chromatography and structure analysis of its components 被引量:2
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作者 GAO Guan-hui HUANG Jin-tian 《Forestry Studies in China》 CAS 2008年第4期274-279,共6页
The liquefied product of Salix psammophila wood was separated by thin-layer chromatography (TLC) and column chro-matography, and its structure was identified by nuclear magnetic resonance (NMR) spectra in our study. T... The liquefied product of Salix psammophila wood was separated by thin-layer chromatography (TLC) and column chro-matography, and its structure was identified by nuclear magnetic resonance (NMR) spectra in our study. The separation result indi-cates that the sample of liquefied S. psammophila contained at least two categories of components. The structure of the main compo-nents was guaiacyl C-1, C-2 of the hydroxyphenyl propane, i.e., the aromatic nucleus protons of lignin. Degradation and polycon-densation reactions occurred when the S. psammophila wood was liquefied in phenol. Polycondensation reactions occurred among the depolymerization products from cellulose, the aromatic depolymerization products from lignin and the products of the displace-ment reactions between phenoxide ion and cellulose. 展开更多
关键词 沙生灌木 液化 产物 薄层扫描法
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Elastic and thermodynamic properties of vanadium nitride under pressure and the effect of metallic bonding on its hardness 被引量:1
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作者 濮春英 周大伟 +4 位作者 包代小 卢成 靳希联 宿太超 张飞武 《Chinese Physics B》 SCIE EI CAS CSCD 2014年第2期385-390,共6页
By the particle-swarm optimization method,it is predicted that tetragonal P42mc,I41md,and orthorhombic Amm2phases of vanadium nitride(VN)are energetically more stable than NaCl-type structure at 0 K.The enthalpies of ... By the particle-swarm optimization method,it is predicted that tetragonal P42mc,I41md,and orthorhombic Amm2phases of vanadium nitride(VN)are energetically more stable than NaCl-type structure at 0 K.The enthalpies of the predicted three new VN phases,along with WC,NaCl,AsNi,CsCl type structures,are calculated each as a function of pressure.It is found that VN exhibits the WC-to-CsCl type phase transition at 256 GPa.For the considered seven crystallographic VN phases,the structures,elastic constants,bulk moduli,shear moduli,and Debye temperatures are investigated.Our calculated equilibrium structural parameters are in very good agreement with the available experimental results and the previous theoretical results for the NaCl phase.The Debye temperatures of VN predicted three novel phases,which are all higher than those of the remaining structures.The elastic constants,thermodynamic properties,and elastic anisotropies of VN under pressure are obtained and the mechanical stabilities are analyzed in detail based on the mechanical stability criteria.Moreover,the effect of metallic bonding on the hardness of VN is also investigated,which shows that VNs in P42mc,I41md,and Amm2 phases are potential superhard phases.Further investigation on the experimental level is highly recommended to confirm our calculations presented in this paper. 展开更多
关键词 热力学性质 弹性常数 氮化钒 压力 硬度 金属 结构参数 机械稳定性
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Carbon dots regulate the interface electron transfer and catalytic kinetics of Pt-based alloys catalyst for highly efficient hydrogen oxidation 被引量:1
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作者 Jie Wu Yunjie Zhou +6 位作者 Haodong Nie Kaiqiang Wei Hui Huang Fan Liao Yang Liu Mingwang Shao Zhenhui Kang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2022年第3期61-67,I0003,共8页
The regulation of interface electron-transfer and catalytic kinetics is very important to design the efficient electrocatalyst for alkaline hydrogen oxidation reaction(HOR).Here,we show the Pt-Ni alloy nanoparticles(P... The regulation of interface electron-transfer and catalytic kinetics is very important to design the efficient electrocatalyst for alkaline hydrogen oxidation reaction(HOR).Here,we show the Pt-Ni alloy nanoparticles(PtNi_(2))have an enhanced HOR activity compared with single component Pt catalyst.While,the interface electron-transfer kinetics of PtNi_(2)catalyst exhibits a very wide electron-transfer speed distribution.When combined with carbon dots(CDs),the interface charge transfer of PtNi_(2)-CDs composite is optimized,and then the PtNi_(2)-5 mg CDs exhibits about 2.67 times and 4.04 times higher mass and specific activity in 0.1 M KOH than that of 20%commercial Pt/C.In this system,CDs also contribute to trapping H^(+)and H_(2)O generated during HOR,tuning hydrogen binding energy(HBE),and regulating interface electron transfer.This work provides a deep understanding of the interface catalytic kinetics of Pt-based alloys towards highly efficient HOR catalysts design. 展开更多
关键词 Pt-based alloys Carbon dots Interface electron transfer Interface catalytic kinetics Hydrogen oxidation reaction
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