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Strong electron correlation-induced Mott-insulating electrides of Ae_(5)X_(3)(Ae=Ca,Sr,and Ba;X=As and Sb)

Matter and Radiation at Extremes 2024年第3期9卷 74-82页

作者： Ya Xu Lu Zheng Yunkun Zhang Zhuangfei Zhang QianQian Wang Yuewen Zhang Liangchao Chen Chao Fang Biao Wan Huiyang Gou Key Laboratory of Material Physics of Ministry of Education School of Physics and Laboratory of Zhongyuan LightZhengzhou UniversityZhengzhou 450052China School of Mechanical and Equipment Engineering Hebei University of EngineeringHandan 056038China Center for High Pressure Science and Technology Advanced Research Beijing 100094China

The presence of interstitial electrons in electrides endows them with interesting attributes,such as low work function,high carrier concentration,and unique magnetic *** knowledge and understanding of electrides are thus of both scientific and technological ***,we employ first-principles calculations to investigate Mott-insulating Ae_(5)X_(3)(Ae=Ca,Sr,and Ba;X=As and Sb)electrides with Mn_(5)Si_(3)-type structure,in which half-filled interstitial electrons serve as ions and are *** Mott-insulating property is induced by strong electron correlation between the nearest interstitial electrons,resulting in spin splitting and a separation between occupied and unoccupied *** half-filled antiferromagnetic configuration and localization of the interstitial electrons are critical for the Mott-insulating properties of these *** with that in intermetallic electrides,the orbital hybridization between the half-filled interstitial electrons and the surrounding atoms is weak,leading to highly localized magnetic centers and pronounced correlation ***,the Mott-insulating electrides Ae_(5)X_(3)have very large indirect bandgaps(0.30 eV).In addition,high pressure is found to strengthen the strong correlation effects and enlarge the *** present results provide a deeper understanding of the formation mechanism of Mott-insulating electrides and provide guidance for the search for new strongly correlated electrides.

关键词： intermetallic filled occupied

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CeO_(2)表面工程与PtBi纳米板间p-d轨道杂化的协同效应在甲醇电氧化中的应用

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Science China Materials 2024年第6期67卷 1975-1984页

作者：张衍澳王帅司飞燕薛瑞昕吕一品陈国柱高道伟* School of Chemistry and Chemical Engineering University of JinanJinan 250022China

调控铂(Pt)电子结构是增强Pt基电催化剂活性和耐久性的关键策略.本研究开发了CeO_(2)/PtBi金属间纳米板(NPs),这种结构通过Pt和Bi之间的强p-d轨道杂化,显著提高了催化剂在甲醇电氧化反应(MOR)中的活性和稳定性.CeO_(2)的表面沉积不仅进... 详细信息

调控铂(Pt)电子结构是增强Pt基电催化剂活性和耐久性的关键策略.本研究开发了CeO_(2)/PtBi金属间纳米板(NPs),这种结构通过Pt和Bi之间的强p-d轨道杂化,显著提高了催化剂在甲醇电氧化反应(MOR)中的活性和稳定性.CeO_(2)的表面沉积不仅进一步优化了Pt的电子结构,还提供了额外的羟基吸附位点.特别是,在酸性和碱性环境下,CeO_(2)/PtBi NPs展现出超越商业Pt/C的甲醇电氧化质量活性,分别提高了1.62和7.65倍.在经历了1000次耐久性测试后,CeO_(2)/PtBi NPs在酸碱环境下的活性仅分别下降了20.1%和39.8%,相比之下,商业Pt/C的活性在相同条件下分别下降了55.4%和78.5%.CeO_(2)/PtBi NPs的这一卓越性能得益于Pt与Bi之间的p-d轨道杂化以及CeO_(2)表面工程对催化剂电子结构的有效调节.本研究为Pt基电催化剂设计提供了新的电子结构调控策略和深入见解.

关键词： electrocatalysis intermetallic p-d orbital hybridiza-tion CeO_(2)deposition methanol electro-oxidation

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intermetallicS AS SUBSTITUTES FOR SUPERALLOYS

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Acta Metallurgica Sinica(English Letters) 2005年第4期18卷 463-467页

作者： J. Zhang D. Feng Z. Y. Zhong High Temperature Materials Division Central Iron and Steel Research Institute Beijing 100081China

The application advances of TiAl, Ti3Al and Ni3Al base aUoys were denumstrated by Central Iron and Steel Research Institute, China. The recent research progresses on improving the reliability of cast TiAI were mainly presented and discussed. The characteristics of the self-oriented lamellar microstructure in cast TiAI were investigated in both as cast and as HlPed states. Based on the mechanical anisotropy of the cast lamellar microstructure, the component specific microstrueture design was proposed for a better performance and reliability of cast TiAl.

关键词： intermetallic application TiAl alloy microstructure design

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Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning

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npj Computational Materials 2016年第1期2卷 1-10页

作者： Bharat Medasani Anthony Gamst Hong Ding Wei Chen Kristin A Persson Mark Asta Andrew Canning Maciej Haranczyk Computational Research Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA Physical and Computational Sciences Directorate Pacific National Northwest LaboratoryRichlandWA 99354USA Biostatistics and Bioinformatics University of CaliforniaSan DiegoCA 92093USA Department of Materials Science&Engineering University of CaliforniaBerkeleyCA 94720USA Energy Technologies Area Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA Energy Technologies Area Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA Department of Mechanical Materials and Aerospace EngineeringIllinois Institute of TechnologyChicagoIL 60616USA Materials Sciences Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA

We present a combination of machine learning and high throughput calculations to predict the points defects behavior in binary intermetallic(A–B)compounds,using as an example systems with the cubic B2 crystal structure(with equiatomic AB stoichiometry).To the best of our knowledge,this work is the first application of machine learning-models for point defect *** throughput first principles density functional calculations have been employed to compute intrinsic point defect energies in 100 B2 intermetallic *** systems are classified into two groups:(i)those for which the intrinsic defects are antisites for both A and B rich compositions,and(ii)those for which vacancies are the dominant defect for either or both composition *** data was analyzed by machine learning-techniques using decision tree,and full and reduced multiple additive regression tree(MART)*** these three schemes,a reduced MART(r-MART)model using six descriptors(formation energy,minimum and difference of electron densities at the Wigner–Seitz cell boundary,atomic radius difference,maximal atomic number and maximal electronegativity)presents the highest fit(98%)and predictive(75%)*** model is used to predict the defect behavior of other B2 compounds,and it is found that 45%of the compounds considered feature vacancies as dominant defects for either A or B rich compositions(or both).The ability to predict dominant defect types is important for the modeling of thermodynamic and kinetic properties of intermetallic compounds,and the present results illustrate how this information can be derived using modern tools combining high throughput calculations and data analytics.

关键词： intermetallic intermetallics defect

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Experimental study and cellular automata simulation of corrosion behavior of ferritic stainless steel in molten aluminum

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Journal of Iron and Steel Research(International) 2022年第9期29卷 1485-1494页

作者： Ji-yin Long Tian-tian Zhao Mei-yi Yuan Yi-tao Yang School of Materials Science and Engineering Shanghai UniversityShanghai 200444China

The corrosion behavior of feritic stainless steel(446)after being immersed in molten Al alloy at 750℃ for 1,2,4,and 8 h has been investigated experimentally and *** microstructure and composition distribution at the corrosion interface were characterized using the optical microscope,scanning electron microscope,and energy dispersive *** results showed that Cr and Si synergistically delay the progress of corrosion at the interface of the intermetallic compounds(IMC).In the early stage of corrosion,Si element was enriched at the interface of IMC1 and IMC2,and the diffusion channels of Al element were occupied by ***,as the corrosion progresses,Cr and Si gradually gather to form a band-like structure and coarsen,causing their hindering effect to be *** the corrosion time increases,the banded structure was further aggregated and coarsened,and the inhibitory effect of Cr and Si elements on corrosion was strongly *** addition,based on the cellular automata dynamics model of reaction-diffusion,the corrosion process of ferritic stainless steel in aluminum alloy melts was *** is demonstrated that if there is no stabilizing effect of Cr element,the thickness of IMC will be doubled.

关键词： Stainless steel Molten Al alloy intermetallic Diffusion-Cellular automata

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Microstructures and mechanical properties of Cu/Al compound materials during thermal cycle

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Rare Metals 2022年第11期41卷 3911-3918页

作者： Bing Wang Ping Liu Xin-Kuan Liu Zi-Yan Wang Yan-Yan Wang Xiao-Hong Chen Xiao-Zhi Liu School of Materials Science and Engineering University of Shanghai for Science and TechnologyShanghai200093China Automobiles Science and Technology(Shanghai)Co. LtdShanghai200433China

Cu/Al compound materials,named as copperclad aluminum bus bars,are widely used in heat dissipation of modern *** thermal cycle tests were conducted at 200,250 and 300℃for different cycle times,*** of thermal cycle temperatures and thermal cycle times on micro structures and mechanical properties of the interface were *** results show that the width of bonding layer and bond strength are significantly affected by thermal cycle temperatures and ***,the variety or the quantity of intermediate compounds is scarcely ***_(2)Cu,Cu_(9) Al_(4)and CuAl were identified on the *** the increase in cycle times,grains of the material grew ***,grains of the interface grew up more apparently than those of Cu and *** knowledge may be applied in the establishment of service condition and quality evaluation of material.

关键词： Copper-clad aluminum bus bars Thermal cycle Interface Bonding Microstructure intermetallic

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Microstructure Evolution of in situ (Ti3AlC+Ti5Si3 )/Ti3Al Composite Sheet with a Novel Quasi-continuous Chain Reinforcement Distribution Architecture Prepared by Using Roll Bonding and Reaction Annealing

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Journal of Materials Science & Technology 2013年第12期29卷 1191-1196页

作者： J.C.Pang G.H.Fan X.P.Cui A.B.Li L.Geng Z.Z.Zheng Q.W.Wang School of Materials Science and Engineering Harbin Institute of Technology

The Ti3Al matrix composite sheet with a novel quasi-continuous chain reinforcement distribution was prepared by using roll bonding and subsequent reaction annealing with pure Ti and SiCp/Al *** (Ti3AlC t Ti5Si3) reinforcements were produced by in situ reaction of the as-rolled Tie(SiC p/Al) laminated composite sheet after a two-stage annealing treatment including first annealing at 660 C and second annealing at 1250 *** microstructure evolution during the reaction annealing was *** the first reaction annealing,TiAl3was formed,and the SiC particles were pushed together due to the Kirkendall effect,and after the second reaction annealing,Ti3Al,Ti3AlC and Ti5Si3were *** addition,the reinforcement distribution presents a quasi-continuous chain microstructure in Ti3Al matrix composite sheet.

关键词： Composite intermetallic Fabrication Reaction synthesis

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Hot roll bonding between commercially pure titanium and high-strength low-alloy steel using Fe interlayer

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Journal of Iron and Steel Research(International) 2019年第10期26卷 1126-1136页

作者： Xi-yang Chai Gang Chen Feng Chai Tao Pan Zhi-gang Yang Cai-fu Yang Department of Structural Steel Central Iron and Steel Research InstituteBeijing 100081China School of Materials Science and Engineering Tsinghua UniversityBeijing 100084China

Hot roll bonding was carried out between commercially pure titanium TA2 and high-strength low-alloy steel Q390 using no interlayer and Fe interlayer at temperatures of 850,900,950 and 1000℃with a total reduction ratio of 86.7%.Interfacial microstructure and bonding property of clad plates were investigated by electron microscopy and shear *** results showed that with the increase in heating temperature,the shear strength of titanium clad steel plates decreases *** with that of titanium clad steel plates with no interlayer,inserting Fe interlayer between titanium and steel can improve the shear strength at 850 and 900℃but deteriorate the shear strength at 950 and 1000℃.The reason for this consequence was that Fe interlayer prevented the reaction diffusion of C in titanium to form a thinner TiC layer at 850 and 900℃,while Fe interlayer promoted the reaction diffusion of Fe in titanium to generate thicker Fe2Ti and FeTi intermetallic compound layers at 950 and 1000℃.

关键词： Titanium clad steel plate Fe interlayer TiC intermetallic compound Hot roll bonding

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Detailed Structures and Formation Mechanisms of Well-Known Al_(10)RE_2Mn_7 Phase in Die-Cast Mg-4Al-4RE-0.3Mn Alloy

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Acta Metallurgica Sinica(English Letters) 2019年第2期32卷 178-186页

作者： Qiang Yang Shu-Hui Lv Fan-Zhi Meng Kai Guan Bai-Shun Li Xu-Hu Zhang Jing-Qi Zhang Xiao-Juan Liu Jian Meng State Key Laboratory of Rare Earth Resource Utilization Changchun Institute of Applied Chemistry ChineseAcademy of Sciences School of Materials Science and Engineering Changchun University of Science and Technology University of Sciences and Technology of China Aerospace Research Institute of Materials and Processing Technology

The detailed structures and the corresponding formation mechanisms of the well-known Al_(10)RE_2Mn_7 phase in the conventional die-cast Mg–4Al–4RE–0.3Mn alloy were thoroughly investigated using transmission electron microscopy(TEM). The results indicate that the Al_(10)RE_2Mn_7 phase ordinarily contains both normal (111) twins and orientation *** detailed TEM observations and density functional theory calculations indicate that the Al_(10)RE_2Mn_7 phase is transferred from the Al_8REMn_4 phase following an orientation relationship as [010]_(Al_8REMn_4)//[101]_(Al_(10)RE_2Mn_7) and (101)_(Al_8REMn_4)//(110)_(Al_(10)RE_2Mn_7). Moreover, forming orientation twins in the Al_(10)RE_2Mn_7 phase is attributed to the blurry regions at incoherent twin boundaries in the Al_8REMn_4 phase. Finally, these formed orientation twins result in the (111) twins in the Al_(10)RE_2Mn_7 phase.

关键词： Transmission electron microscopy Phase transformation intermetallic phase Twin boundary Orientation relationship

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Rapid Ultrasonic-Assisted Soldering of AZ31B Mg Alloy/6061 Al Alloy with Low-Melting-Point Sn–xZn Solders Without Flux in Air

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Acta Metallurgica Sinica(English Letters) 2019年第3期32卷 332-342页

作者： Zhi-Wei Lai Zhe-Yuan Huang Chuan Pan Hui-Qiao Du Xiao-Guang Che Lei Liu Wei-Ming Long Gui-Sheng Zou School of Materials Science and Engineering Tsinghua University Department of Mechanical Engineering Tsinghua University China Iron & Steel Research Institute Group College of Materials Science and Engineering Shanxi Key Laboratory of Advanced Magnesium-Based MaterialsTaiyuan University of Technology Beijing Spacecraft Manufacturing Factory The State Key Laboratory of Advanced Brazing Filler Metals and Technology Zhengzhou Research Institute of Mechanical Engineering

A novel ultrasonic-assisted low-temperature soldering was developed to join AZ31B Mg alloy and 6061 Al alloy with a series of Sn–x Zn solders. The average maximum shear strength of the joints reaches up to 87.5 MPa at soldering temperature of 300 °C under ultrasonic assistance for only 5 s using Sn–20 Zn solder. The fracture path propagates completely in the soldering seam. The results indicate that the microjet generated by ultrasonic pressure in liquid solder could strike and splinter the Mg_2Sn intermetallic compounds into small pieces, which contributes to the enhancement of the joint strength. In addition, the primary Al(Zn) solid solution phase formed during cooling stage could also strengthen the joint due to the prevention of microcracks propagation.

关键词： Ultrasonic-assisted soldering Ultrasonic effect mechanism Microjet intermetallic compound distribution Solid solution Joint strengthening

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