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Synthesis,Crystal Structure and Band Structure of Sm_3In_5

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Chinese Journal of Structural Chemistry 2011年第3期30卷 384-389页

作者：岳呈阳雷晓武 Department of Chemistry and Chemical Engineering Jining University

A new intermetallic compound, Sm3In5, has been synthesized by solid-state reaction of the corresponding pure elements in a welded niobium tube at high temperature. Its crystal structure was established by single-crystal X-ray diffraction. Sm3In5 crystallizes in orthorhombic, space group Cmcm with a = 10.0137（8）, b = 8.1211（7）, c = 10.3858（8） A, V = 844.60（1） A^3, Z = 4, Mr = 1025.15, Dc = 8.062 g/cm^3, μ = 33.791 mm^-1, F（000） = 1724, the final R = 0.0346 and wR = 0.0775 for 533 observed reflections with I 〉 2σ（I）. The structure of Sm3In5 belongs to the modified Pu3Pd5 type. It is isostructural with La3In5 and β-Y3In5, containing one-dimensional （1D） [In5] cluster chains along the c-axis, which are weakly interconnected via In-In bonds （3.345A） to form a three-dimensional （3D） structure. The samarium cations are located at the voids between the 1D [In5] cluster chains. Band structure calculations based on Density Function Theory （DFT） method indicate that Sm3In5 is metallic.

关键词： intermetallic indides crystal structure band structure calculation

Machine learning guided appraisal and exploration of phase design for high entropy alloys

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npj Computational Materials 2019年第1期5卷 13-21页

作者： Ziqing Zhou Yeju Zhou Quanfeng He Zhaoyi Ding Fucheng Li Yong Yang Department of Mechanical Engineering College of EngineeringCity University of Hong KongKowloon TongKowloonHong Kong SARChina Department of Computer Science and Engineering School of EngineeringThe Hong Kong University of Science and TechnologyClear Water BayKowloonHong Kong SARChina Department of Materials Science and Engineering College of EngineeringCity University of Hong KongKowloon TongKowloonHong Kong SARChina

High entropy alloys(HEAs)and compositionally complex alloys(CCAs)have recently attracted great research interest because of their remarkable mechanical and physical *** many useful HEAs or CCAs were reported,the rules of phase design,if there are any,which could guide alloy screening are still an open *** this work,we made a critical appraisal of the existing design rules commonly used by the academic community with different machine learning(ML)*** on the artificial neural network algorithm,we were able to derive and extract a sensitivity matrix from the ML modeling,which enabled the quantitative assessment of how to tune a design parameter for the formation of a certain phase,such as solid solution,intermetallic,or amorphous ***,we explored the use of an extended set of new design parameters,which had not been considered before,for phase design in HEAs or CCAs with the ML *** verify our ML-guided design rule,we performed various experiments and designed a series of alloys out of the Fe-Cr-Ni-Zr-Cu *** outcomes of our experiments agree reasonably well with our predictions,which suggests that the ML-based techniques could be a useful tool in the future design of HEAs or CCAs.

关键词： alloys intermetallic alloy

Synthesis, Crystal Structure and Chemical Bonding of a New Binary Lu-Sn Phase: Lu_(11)Sn_(10)

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Chinese Journal of Structural Chemistry 2013年第6期32卷 857-862页

作者：岳呈阳周芳霞王明峰张慧苹雷晓武 Key Laboratory of Inorganic Chemistry in Universities of Shandong Department of Chemistry and Chemical Engineering Jining University

A new tetragonal phase of LunSnl0 is obtained from high temperature reaction of the pure elements in a welded tantalum tube. Its crystal structure was established by single-crystal X-ray diffraction. Lu11Sn10 crystallizes in the tetragonal space group 14/mmm （No. 139） with a = 11.2953（18）, c = 16.424（4） A, V= 2095.5（7）A3, Z= 4, Mr = 3111.57, Dc = 9.863 g/cm^3, p = 62.897 -1 mm , F（000） = 5124, and the final R = 0.0348 and wR = 0.0894 for 706 observed reflections with 1 〉 2σ（I）. The structure of LullSnl0 may be derived from the HonGel0 structural type. It is isostructural with DyllSn10, featuring a three-dimensional （3D） framework composed of [Sn4] squares and [Sn2] dimers interlinked via Sn-Sn bonds with two types of one-dimensional （1D） tunnels along the c-axis, which are occupied by isolated Sn atoms, [Sn2] dimers and all the Lu atoms Band structure calculation based on density functional theory method indicates that LUllSn10 is metallic.

关键词： intermetallic high-temperature solid-state reaction crystal structure stannide

Laser Cladding Fe-Al-Cr Coating with Enhanced Mechanical Properties

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Journal of Wuhan University of Technology(Materials Science) 2019年第5期34卷 1197-1204页

作者：罗西希姚正军 ZHANG Pingze GU Dongdong CHEN Yu School of Materials Engineering Xi'an Aeronautical UniversityXi'an 710077China College of Material Science and Technology Nanjing University of Aeronautics and AstronauticsNanjing 211106China School of Business and Trade Nanjing Institute of Industry TechnologyNanjing 210046China

Dense Fe-Al-Cr coatings with approximately 50 μm in thickness are successfully prepared on the 1045 carbon steel substrates via a laser cladding process. Proper Cr content(5 at% Cr) will lead to decrease in the melting point, and improves the viscosity of the liquid and the nucleation rate of the molten pool, leading to refining grains of the solidification structure. As a result, the Fe-29 Al-5 Cr laser cladding layer exhibits the best hardness, plasticity properties, and wear resistance at 400 °C. Excessive Cr for the Fe-29 Al-7.5 Cr coating leads to the formation of Cr2 Al in the grain boundaries and thermal vacancies during the solidification process, resulting in inferior mechanical properties and poor tribological behavior.

关键词： Fe-Al-Cr intermetallic alloys and compounds laser processing mechanical properties nanoindentation

Regularities of formation of ternary alloy phases between non-transition metals

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Science China(Technological Sciences) 2000年第2期43卷 199-205页

作者：姚莉秀陈瑞亮钦佩陈念贻陆文聪 Shanghai Institute of Metallurgy Chinese Academy of Sciences Shanghai China Department of Chemistry Shanghai University Shanghai China

Using a four-parameter model based on extended Miedema’ s cellular model of alloy phases and pattern recognition methods, the regularities of formation of ternary intermetallic compounds between non-transition metals have been investigated. The criterion of formation can be expressed as some empirical functions of Φ (electronegativity), nws1/3( valence electron density in Wagn-er-Seitz cell), R (Pauling’s metallic radius) and Z (number of valence electrons in atom).

关键词： non-transition metals ternary intermetallic compounds regularities of formation.

Li-Ca Alloy Composite Anode with Ant-Nest-Like Lithiophilic Channels in Carbon Cloth Enabling High-Performance Li Metal Batteries

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Research 2022年第3期2022卷 343-353页

作者： Zihao Wang Yuchi Liu Jianxiong Xing Zhicui Song Aijun Zhou Wei Zou Fu Zhou Jingze Li School of Materials and Energy University of Electronic Science and Technology of ChinaChengdu 611731China Yangtze Delta Region Institute(Huzhou) University of Electronic Science and Technology of ChinaHuzhou 313001China Research and Development Center Tianqi Lithium Co.Ltd.Chengdu 610093China

Constructing a three-dimensional(3D)multifunctional hosting architecture and subsequent thermal infusion of molten Li to produce advanced Li composite is an effective strategy for stable Li metal ***,the pure liquid Li is difficult to spread across the surface of various substrates due to its large surface tension and poor wettability,hindering the production and application of Li composite ***,heteroatomic Ca is doped into molten Li to generate Li-Ca alloy,which greatly regulates the surface tension of the molten alloy and improves the wettability against carbon cloth(CC).Moreover,a secondary network composed of CaLi2 intermetallic compound with interconnected ant-nest-like lithiophilic channels is in situ formed and across the primary scaffold of CC matrix by infiltrating molten Li-Ca alloy into CC and then cooling treatment(LCAC),which has a larger and lithiophilic surface to enable uniform Li deposition into interior space of the hybrid scaffold without Li ***,LCAC exhibits a long-term lifespan for 1100 h under a current density of 5 mA cm^(-2)with fixed areal capacity of 5 mAh cm^(-2).Remarkably,full cells paired with practical-level LiFePO4 cathode of 2.45 mAh cm^(-2)deliver superior performance.

关键词： alloy intermetallic composite

Synthesis,Crystal Structure and Band Structure of Tb_3Co_4Sn_(13)

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Chinese Journal of Structural Chemistry 2011年第6期30卷 805-810页

作者：雷晓武岳呈阳 Department of Chemistry and Chemical Engineering Jining University

A new intermetallic compound,Tb3Co4Sn13,has been synthesized by solid-state reaction of the corresponding pure elements in a welded tantalum tube at high *** crystal structure was established by single-crystal X-ray ***3Co4Sn13 crystallizes in cubic,space group Pm3n（No.223） with a = 9.5072（2） ,V = 859.33（3） 3,Z = 2,Mr = 2255.45,Dc = 8.717 g/cm3,μ = 34.369 mm-1,F（000） = 1906,and the final R = 0.0140 and wR = 0.0312 for 199 observed reflections with I〉 2σ（I）.The structure of Tb3Co4Sn13 belongs to the Yb3Rh4Sn13 *** is isostructural with RE3Co4Sn13（RE = La,Ce）,featuring a 3D [Co4Sn12] framework based on [CoSn6] trigonal *** [CoSn6] trigonal prisms are interconnected via corner-sharing and Sn-Sn bonds to form a 3D [Co4Sn12] *** other Sn and Tb atoms are located in the spacers of the 3D *** structure calculations indicate that Tb3Co4Sn13 is metallic.

关键词： intermetallic stannide crystal structure band structure calculation

First-principles prediction of high-entropy-alloy stability

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npj Computational Materials 2017年第1期3卷 37-43页

作者： Rui Feng Peter K.Liaw Michael C.Gao Michael Widom Department of Materials Science and Engineering University of TennesseeKnoxvilleTN 37996USA National Energy Technology Laboratory AECOMP.O.Box 1959AlbanyOR 97321USA Department of Physics Carnegie Mellon UniversityPittsburghPA 15213USA

High entropy alloys(HEAs)are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase,with a simple crystal lattice *** HEAs exhibit desirable properties,such as high specific strength,ductility,and corrosion resistance,while challenging the scientist to make confident predictions in the face of multiple competing *** demonstrate phase stability in the multicomponent alloy system of Cr-Mo-Nb-V,for which some of its binary subsystems are subject to phase separation and complex intermetallic-phase *** first-principles calculation of free energy predicts that the configurational entropy stabilizes a single body-centered cubic(BCC)phase from T=1700 K up to melting,while precipitation of a complex intermetallic is favored at lower *** form the compound experimentally and confirm that it develops as a single BCC phase from the melt,but that it transforms reversibly at lower temperatures.

关键词： alloy intermetallic corrosion

The electronic structure and grain boundary segregation by boron addition——A binding energy shifting criterion for the brittle-ductile fracture transition in Ni_3Al

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Science China(Technological Sciences) 1997年第2期40卷 184-191页

作者：张云林栋梁 Department of Materials Science Shanghai Jiaotong University Shanghai 200030 China

The electronic structure and grain boundary segregation caused by boron addition to Ni3Al have been studied by X-ray photoelectron spectroscopy and Auger electron spectroscopy, respectively. The obtained results show that the Ni2p3/2 electron binding energy rises gradually in the sequence of pure Niintermetallic compound Ni3Al (ΔEB), being responsible for the brittle behavior of the alloy, a binding energy shifting criterion for the brittle-ductile fracture transition in Ni3Al is presented: when ΔEB>0, the brittle failure occurs in Ni3Al; when ΔEB<0, the ductile

关键词： intermetallic Ni3Al boron electronic structure grain boundary segregation brittle-ductile fracture transition.