Electronic structure and FIM imaging mechanism of Fe-Al intermetallic compounds

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Enhancing ductility of the Al-Si coating on hot stamping steel by controlling the Fe-Al phase transformation during austenitization

In this study,austenitizing heat treatment before hot stamping of Al-10%Si coated boron steel is first investigated through environment scanning electron microscopy(ESEM)equipped with energy dispersive x-ray analysis(EDAX).The cracking behavior of the coating was evaluated using Gleeble 3500,a thermo-mechanical simulator under uniaxial plastic deformation at elevated temperatures.The extent and number of cracks developed in the coating were carefully assessed through an optical microscope.The coating layer under hot-dipped condition consists of an Al-Si eutectic matrix,Fe2Al7Si,Fe3Al2Si3 and Fe2Al5,from the coating surface to the steel substrate.The coating layer remains dense,continuous and smooth.During austenitization,the Al-rich Fe-Al intermetallics in the coating transform to more Fe-rich intermetallics,promoted by the Fe diffusion process.The coating finally shows the coexistence of two types of Fe-Al intermetallics,namely,FeAl2 and FeAl.Microcracks and Kirkendall voids occur in the coating layer and diffusion zone,respectively.The coating is heavily cracked and broken into segments during the hot tensile tests.Bare steel exposed between the separate segments of the coating is oxidized and covered with a thin FeOx layer.The appearance of the oxide decreases the adhesion of the Al-Si coating.It is found that the ductile FeAl is preferred as a coating microstructure instead of the brittle FeAl2.Therefore,the ductility of the Al-Si coating on hot stamping boron steel could be enhanced by controlling the ductile Fe-rich intermetallic phase transformations within it during austenitization.Experiments indicate that a higher austenitizing temperature or longer dwell time facilitate the Fe-rich intermetallics transformation,increasing the volume fraction of FeAl.This phase transformation also contributes to reducing the crack density and depth.     

Oxidation performance of Fe-Al/WC composite coatings produced by high velocity arc spraying

Fe-Al intermetallics with remarkable high-temperature intensity and excellent erosion, high-temperature oxidation and sulfuration resistance are potential low cost high-temperature structural materials. But the room tem perature brittleness induces shape difficult and limits its industrial application. The Fe-Al intermetallic coatings were prepared by high velocity arc spraying technology with cored wire on 20G steel, which will not only obviate the problems faced in fabrication of these alloys into useful shapes, but also allow the effective use of their outstanding high-temperature performance. The Fe-Al/WC intermetallic composite coatings were prepared by high velocity arc spraying technology on 20G steel and the oxidation performance of Fe-Al/WC composite coatings was studied by means of thermogrativmetic analyzer at 450, 650 and 800 ℃. The results demonstrate that the kinetics curve of oxidation at three temperatures approximately follows the logarithmic law. The composition of the oxidized coating is mainly composed of Al2 O3, Fe2 O3, Fe3 O4 and FeO. These phases distribute unevenly. The protective Al2 O3 film firstly forms and preserves the coatings from further oxidation.     

Oxidation behavior of the Fe-36Al-0.09C-0.09B-0.04Zr alloy at 1250℃

To explore and study the Fe-Al system alloy presenting exceptional oxidation resistance at high temperature,the Fe-36Al-0.09C-0.09B-0.04Zr alloy was designed and developed.The microstructure and hardness of the backing at 1250℃were analyzed and measured.Thermodynamics and kinetics of the oxidation behavior were also analyzed by X-ray diffraction,scanning electron microscopy, and energy-dispersive X-ray spectroscopy techniques.The results show that the microstructure of the Fe-36Al-0.09C-0.09B-0.04Zr allo...     

Fe_3Al金属间化合物研究现状与发展

对Fe3Al金属间化合物的研究现状进行了概述 ,重点介绍了合金化对Fe3Al组织性能的影响和位错组态研究进展 ;同时指出金属间化合物Fe3Al的低室温塑性和环境脆性有关     

利用蒸发法和机械合金化法制备纳米Fe-Al金属间化合物

利用两种方法制备了纳米Fe-Al金属间化合物:一种是利用氢电弧等离子体法在自制的设备中以Fe-28Al-5Cr块体材料为原料,利用电弧高温蒸发制备出纳米Fe-Al基金属间化合物,该方法制得的纳米粒子呈球形,平均粒度30 nm,为B2相结构。在600℃真空退火1 h后,纳米粒子发生了B2→DO3相转变;第二种是利用机械合金化方法,将氢电弧等离子体法制备的纳米金属铁、铝单质置于球磨罐中混合湿磨,发现湿磨10 h形成了Fe-Al金属间化合物。     

Definition and Application of Topological Index Based on Bond Connectivity

1　IntroductionSincethevalenceconnectivitytopologicalindexδvbasedonpeakatomswasputforwardbyRandic Kier[1] ,ithasbeengreatlyimprovedandwidelyusedinchemistry ,biology ,environmentalsciences ,pharmacology ,andsoon[2 -6] .Butitwasbasedonpeakatomstoconstructthemodel,lessconsiderationwasgiventotheconnectivityofatoms.Therefore ,thistopologicalindexisdifficulttobeappliedtoanorganicsysteminvolvingunsaturatedbondandhetero atom .Theoptimalmolecularconnectivitytopo logicalindexmustconsiderboththepeakato…     

铁在铝铁合金加工软化中的作用

铝及铝铁合金加工软化行为表明，质量分数为０．９９９６的铝没有加工罗化现象，而在其中加入铁配成Ａｌ－Ｆｅ合金，当轧制率达９０％以上时出现加工软化现象，研究认为，Ａｌ中Ｆｅ的质量分数接近Ａｌ－Ｆｅ相图中共晶成分时，形成ＦｅＡｌ３粒子，起到净化Ａｌ基体作用，化后的Ａｌ基体层错能提高，促使加工软化现象出现。     

Electronic structures of nickel metal with hydrogen impurity

By using a first-principles numerical method, the electronic structures of face-centered cubic Ni doped with H, H+ and H- are investigated. In two adopted cluster models, H occupies the centers of octahedron and tetrahedron as interstitial. It was found that the former is preferentially occupied. The constructed Ni-H, Ni-H+ and Ni-H- bonds are only slightly different due to electron flowing. The residual (doping H-) or insufficient (doping H+) electrons are basically absorbed or supplied by the further matrix atoms. The additions induce a strong reduction of the interactions between their first neighbor atoms, but a weaker alteration of those between their first and second neighbors, which is the expression of hydrogen local effect and can be regarded as an explanation of hydrogen embrittlement.     

等离子烧结法制备FeAl/Al2O3复合材料

利用机械活化-放电等离子烧结的方法,将Fe-Al-Al2O3粉末经机械活化后快速烧结,得到致密且晶粒细小的FeAl/Al2O3块体复合材料.研究表明,在w（球）∶w（粉）=13∶1、转速170 r/min、球磨时间25 h的球磨参数下,粉体中的纳米级Al2O3颗粒,在细化和活化Fe、Al金属粉末的同时,还能有效地阻止金属粉末在烧结前合金化生成金属间化合物.在烧结压力40 MPa、烧结温度1050℃、加热时间15 min、保温时间10min的烧结参数下,制备的FeAl/Al2O3复合材料的致密度可达96.4%.     

Effect of Interface on Mechanical Property of Steel-mushy Al-20Sn Bonding Plate

1 IntroductionSteel-Al-20Sn bonding plate is an ideal material ofneotype bearing[1-3].Almost one milliontons of this bond-ing plate are needed in machinery and automobile fieldannually[4-6].Forthis bonding plate ,theinterfacial struc-ture is very important .It determines the interfacial me-chanical property.Broadly,there are there kinds of inter-face for steel-Al-20Sn bonding plate .For solid steel plateto solid Al-20Sn bonding plate ,the interface is basicallymade upof Fe-Al solidsolution…     

加硼多晶Ni3Al中氢的扩散系数

使用加硼Ｎｉ３Ａｌ的板材拉伸试样，经电解渗氢后在纯氧中拉断，测定表面沿晶深度的方法。系统研究了Ｎｉ－２１％Ａｌ合金中硼含量对氢扩散系数的影响。结果表明，Ｎｉ３Ａｌ中硼的加入，强烈降低氢的扩散系数，从而证明了加入足够量硼能有效地抑制Ｎｉ３Ａｌ的环境氢脆的原因。     

纤锌矿AlN中反位和间隙点缺陷电子结构的最大局域化Wannier函数方法研究

结合第一性原理计算方法,利用最大局域化Wannier函数方法研究了纤锌矿AlN中反位和间隙点缺陷引起的电子结构变化及成键性质.研究发现:在N反位缺陷结构中,反位N原子只与[0001]方向上最近邻的N原子成键,未成键的孤对电子局域在反位N原子及其余最近邻的3个N原子附近;在Al反位缺陷中,反位Al原子与垂直于[0001]方向的底面上3个最近邻Al原子成键.研究同时发现:在反位和间隙缺陷中,N间隙对电子结构影响最小,间隙N原子与下方最近邻的3个Al原子成键;尽管Al间隙对电子结构影响最大,但间隙Al原子并不与周围原子成键.无疑,相比于传统的电子结构分析方法,最大局域化Wannier函数方法更加直观便捷,能给出清晰的物理图景.     

机械活化Fe-Al粉在SPS烧结条件下的相变特征

采用机械活化-放电等离子烧结(MASPS)方法制备FeAl金属间化合物,利用差热分析仪、X射线衍射、扫描电镜和能谱对烧结过程相的变化、组织形貌和反应过程进行了研究,发现在500℃时,Fe与Al还是以单质形式存在,600℃时,单质Al消失,并伴随有Fe2Al5的生成,700℃时有FeAl生成,在900℃时则只有FeAl.采用该种方法可以快速原位制得FeAl金属间化合物.     

非晶态合金Fe40Co40P20局域结构及电子性质

利用密度泛函理论（DFT）方法,在B3LYP／Lanl2dz水平下,对原子簇Fe2Co2P中40种可能存在构型在二、四重态下进行全参数优化和频率验证,获得了18种稳定构型,分别对其能量、几何参数和电子性质进行了详细分析。结果显示：原子簇Fe2Co2P能够稳定存在的几何构型中既得到了单“帽”四面体和三角双锥的立体构型,又得到了五边形和菱形的平面构型;原子簇Fe2Co2P中金属和类金属之间的成键立体构型强于平面构型,立体构型中成键主要是由金属和类金属提供的,平面构型中金属与类金属之间及金属与金属之间时成键的影响相差不大;从电子性质得出影响因素主要是几何构型及金属与类金属的成键数目,P所带相对电荷量与其周围成键金属原子数成正比。     

Liquid metal embrittlement mechanism

Liquid metal embrittlement was studied in the following two aspects. First the first principle and ChenNanxian three-dimensional lattice reverse method were employed to obtain the effective potentials for Al-Ga and GaGa. Then with the molecular dynamics simulation, the influence of liquid metal adsorption on dislocation emission was studied. The simulated result shows that after Ga atoms are adsorbed on the crack plane in Al crystal, the critical stress intensity factor decreases, which changes from 0.5 MPam~(1/2) (without adsorption) to 0.4 MPam~(1/2) (with adsorption). The reason for the reduction in the critical intensity stress factor is that Ga adsorption reduces the surface energy of the crack plane. Moreover, 7075 Al alloy adsorbing liquid metal (Hg 3atm％Ga) was in-situ studied in TEM by using a special constant deflection device. The experimental result showed that liquid metal adsorption could facilitate emission, multiplication and motion of dislocations. When this process reached a critical     

原子簇NiFeB_2的结构及催化性能

利用DFT（密度泛函理论）方法,对原子簇NiFeB_2的10余种可能构型在单重态下进行优化计算,分析比较了优化结果的能量、成键、电荷分布情况及不同构型的催化性能。结果表明：原子簇NiFeB_2以B-B键较长的三角锥形1构型最稳定,是原子簇NiFeB_2最有可能存在的构型,B-B在Ni-Fe异侧的平面四边形2构型次之;Ni-B,Fe-B原子问有强烈的成键作用且Fe-B间作用力比Ni-B间作用力大;各构型中电子由B转向Ni,Fe;在形成原子簇NiFeB_2的过程中Fe,B原子的所有轨道均参与成键,Ni原子的4p,4s在其成键中起主要作用;除了B-B键较短的三角锥形3构型外的其它构型中Fe原子的催化活性高于Ni原子,B-B键较短的三角锥形3构型和直线型4构型可能具有较好的催化性能;在催化加氮和加氢上直线型4构型具有较好的催化活性。     

渗碳对Fe_3Al基合金力学性能的影响

通过研究 F e3A l基合金经不同时间渗碳后其室温力学性能和高温力学性能的变化 ,发现碳的渗入使合金的强度与延伸率都有所下降 ,同时 F e3A l合金的有序转变温度 Tc升高 .C以固溶形式进入F e3A l合金 ,当 C渗入量超过其固溶度时 ,将在晶界处析出碳化物从而降低合金的强度与塑性     

Ratio of Fe-Al compound at interface of steel-backed Al-graphite semi-solid bonding plate

The ratio of Fe-Al compound at the bonding interface of solid steel plate to Al-7graphite slurry was used to characterize the interfacial structure of steel-Al-7graphite semi-solid bonding plate quantitatively. The relationship between the ratio of Fe-Al compound at interface and bonding parameters (such as preheat temperature of steel plate, solid fraction of Al-7graphite slurry and rolling speed) was established by artificial neural networks perfectly. The results show that when the bonding parameters are 516 ℃ for preheat temperature of steel plate, 32.5% for solid fraction of Al-7graphite slurry and 12 mm/s for rolling speed, the reasonable ratio of Fe-Al compound corresponding to the largest interfacial shear strength of bonding plate is obtained to be 70.1%. This reasonable ratio of Fe-Al compound is a quantitative criterion of interfacial embrittlement, namely, when the ratio of Fe-Al compound at interface is larger than 70.1%, interfacial embrittlement will occur.     

具有方钠石笼型结构AlB3C3化合物的第一性原理研究

碱金属和碱土金属笼型化合物因其优异的电学和力学性质一直吸引着科研工作者的目光。本工作应用第一性原理计算,系统地探索了具有方钠石笼型结构AlB₃C₃化合物的晶体结构、电子性质和力学性质。计算结果表明：常压下AlB₃C₃ 的晶格常数为a = 4.731 ?,能带附近有能带穿过费米面显示其金属性,B-C笼型框架中B原子和C原子形成了很强的sp3杂化共价键。此外,AlB₃C₃ 化合物力学稳定,体弹模量B0为228 GPa。本工作拓展了人们对金属强共价键笼型硼碳化合物的认识。