机器学习在化合物属性预测中的应用

化合物的属性预测是药物研发、毒理学研究、环境行为预测等工作的核心任务.目前,人工合成的化学物质层出不穷,相关的实验研究数据在持续扩充,但实验研究数据远无法赶超新型化学物质的研发速度.近年来,机器学习算法及模型在化合物属性预测方面展现了独特的优势和巨大的潜力,尤其在实验数据匮乏的情况下,提供了可靠的模型预测数据.本文介绍了机器学习应用于化合物属性预测的主要流程步骤和相应的模块的内容,涵盖数据集、分子描述方法、模型性能评估指标和评估方法等.同时,本文系统总结了机器学习方法在化合物物理化学性质预测、生物活性预测和毒性预测方面的应用实例,并从数据集、分子特征化、模型解释等方面分析并讨论了相关研究工作现存问题与未来挑战.

面向电极接触应用的二维金属性过渡金属硫属化合物的制备和器件研究进展

二维(two-dimensional,2D)层状半导体材料因具有原子级厚度、优异的光电性质和良好的热/化学稳定性等,被认为是延续摩尔定律的重要候选材料之一.基于超薄2D半导体材料构建的电子器件本质上是一种界面器件,其性能与金属-半导体接触的质量密切相关.常规蒸镀法制备金属电极通常涉及高能原子(团簇)轰击,该过程往往导致沟道材料的损伤和界面缺陷的产生,使得接触质量下降,接触电阻增大,器件性能显著恶化.2D金属性过渡金属硫属化合物(metallic transition metal dichalcogenides,MTMDCs)和半导体性TMDCs具有类似的材料组成、相同的层间范德华相互作用、可兼容的制备方法等,有望作为金属-半导体接触的界面材料,有效改善接触问题.目前,面向电极接触应用的高质量2D-MTMDCs的制备与应用已取得重要进展.本文综述了近年来基于化学气相沉积(chemical vapor deposition,CVD)法制备MTMDCs的一些研究成果,包括不同材料体系的制备、结构表征以及作为电极接触的应用等,最后讨论了该领域目前存在的问题,展望了未来可能的发展方向.

二维金属性过渡金属硫属化合物的可控制备和潜在应用

二维金属性过渡金属硫属化合物(metal transition metal dichalcogenides,MTMDCs)由于其独特的物性(如电荷密度波相转变、超导和磁性等),以及在先进纳米电子学和能源相关领域的应用潜力而受到研究者的广泛关注.为了实现基本物性研究和多方面的应用探索,化学气相沉积(CVD)技术被引入到高质量二维MTMDCs材料的制备中,成功地合成了厚度可调的超薄MTMDCs纳米片、大面积均匀的超薄薄膜、垂直取向的纳米片阵列和高质量的纳米片粉体等.CVD方法可以兼顾大畴区、层厚可调和高晶体质量的材料制备需求,还能与目前的半导体工艺相兼容,因而受到人们广泛关注.二维MTMDCs材料具有高的电导率,可以作为单层/少层半导体性过渡金属硫属化合物(transition metal dichalcogenides,TMDCs)的电极材料,改善晶体管器件的电极接触,从而提升器件性能.此外,二维MTMDCs纳米片也可作为高效的催化剂应用于电化学析氢反应,其催化性能显著优于单层/少层MoS2等半导体性TMDCs催化剂.本文综述了二维MTMDCs材料的CVD制备方法和新奇物理特性,以及其在场效应晶体管、电催化析氢应用中的研究进展;最后讨论了相关领域存在的问题和未来发展方向.

WC-Ni_3Al-B composites prepared through Ni+Al elemental powder route

In order to develop the liquid phase sintering process of WC-Ni3Al-B composites,the preparation process of WC＋Ni3Al prealloyed powder by reaction synthesis of carbonyl Ni,analytical purity Al and coarse WC powders was investigated.DSC and XRD were adopted to study the procedure of phase transformation for the 3Ni＋Al and 70%WC＋（3Ni＋Al） mixed powders in temperature ranges of 550-1200 °C and 25-1400 °C,respectively.The results demonstrate that the formation mechanism of Ni3Al depends on the reaction temperature.Besides WC phase,there exist Ni2Al3,NiAl and Ni3Al intermetallics in the powder mixture after heat treatment at 200-660 °C,while only NiAl and Ni3Al exist at 660-1100 °C.Homogeneous WC＋Ni3Al powder mixture can be obtained in the temperature range of 1100-1200 °C.The WC-30%（Ni3Al-B） composites prepared from the mixed powders by conventional powder metallurgy technology show nearly full density and the shape of WC is round.WC-30%（Ni3Al-B） composites exhibit higher hardness of 9.7 GPa,inferior bending strength of 1800 MPa and similar fracture toughness of 18 MPa-m1/2 compared with commercial cemented carbides YGR45（WC-30%（Co-Ni-Cr））.

Effects of Fe-Al intermetallic compounds on interfacial bonding of clad materials

The growth of intermetallic compounds at the interface between solid Al and Fe and the effects of intermetallic compound layers on the interfacial bonding of clad materials were investigated. The results showed that the interface between the solid Fe and Al formed by heat-treatment consisted of Fe2Al5 and FeAl3 intermetallic compound layers, which deteriorated the interfacial bonding strength. Fractures occurred in the intermetallic compound layer during the shear testing. The location of the fracture depended on the defects of microcracks or voids in the intermetallic compound layers. The microcracks in the intermetallic compound layer were caused by the mismatch of thermal expansion coefficients of materials during cooling, and the voids were consistent with the Kirkendall effect. The work will lay an important foundation for welding and joining of aluminum and steel, especially for fabrication of Al-Fe clad materials.

深度神经网络在化学中的应用研究

深度神经网络在机器视觉、语音识别以及自然语言处理等领域取得了令人瞩目的成果,在改善相关问题处理结果的同时大幅提升了解决效率,是当下人工智能快速发展的基石。在化学中引入神经网络的解决方案,能够有效的提升化学信息处理的智能化水平。国内外研究学者已经将神经网络应用在一些化学问题的处理中,如:化合物结构与性质的定量关系研究、有机反应产物预测、化合物属性预测等。本文着重介绍了现有深度神经网络模型的基本框架,概述相关研究的进展,并针对深度神经网络在化学中的应用进行展望。

Microstructures and properties of welded joint of aluminum alloy to galvanized steel by Nd:YAG laser + MIG arc hybrid brazing-fusion welding

According to the differences in melting point between aluminum alloy and steel, 6013-T4 aluminum alloy was joined to galvanized steel by large spot Nd：YAG laser ＋ MIG arc hybrid brazing-fusion welding with ER4043（AlSi5） filler wire. The microstructures and mechanical properties of the brazed-fusion welded joint were investigated. The joint is divided into two parts of fusion weld and brazed seam. There is a zinc-rich zone at fusion weld toe, which consists of α（Al）-Zn solid solution and Al-Zn eutectic. The brazed seam is the Fe-Al intermetallic compounds （IMCs） layer of 2-4μm in thickness, and the IMCs include FeAl2, Fe2Al5 and Fe4Al13. FeAl2 and Fe2Al5 are located in the compact reaction layer near the steel side, and Fe4Al13 with tongue shape or sawtooth shape grows towards the fusion weld. The tensile strength of the joint firstly increases and then decreases as the welding current and laser power increase, the highest tensile strength can be up to 247.3 MPa, and the fracture usually occurs at fusion zone of the fusion weld. The hardness is the highest at the brazed seam because of hard Fe-Al IMCs, and gradually decreases along the fusion weld and galvanized steel, respectively.

Microstructural evolution of(TiAl)+Nb+W+B alloy

A newly designed TiAl alloy containing W,Nb,and B was produced through magnetic-flotation-melting method.Mass production of this TiAl-based alloy,15 kg ingot size,which is quite different from the 0.05 kg small ingot produced by arc-melting,has a large effect on the metallurgical properties,such as the grain size and the phase structures of the alloy.Heat treatments were carefully designed in order to reduce the amount of the high-temperature remaining β phase in the alloy,and to obtain optimal microstructures for mechanical behavior studies.A room-temperature ductility of 1.9% was obtained in the cast TiAl-based alloy after the appropriate heat treatment.The mechanical behavior of the large ingot through mass production of the TiAl-based alloy was largely improved by the alloy design and subsequent heat treatments.

Effect of auxiliary TIG arc on formation and microstructures of aluminum alloy/stainless steel joints made by MIG welding-brazing process

A new hybrid welding process was successfully used to join aluminum alloy and stainless steel. In the MIG welding-brazing process, the lower thermal conductivity of steel can cause dramatic change of temperature gradient on steel surface, while the auxiliary TIG arc can change this phenomenon by heating the steel side. The auxiliary TIG improved the wettability of molten metal, resulting in the molten metal spreading fully on upper surfaces, front and back surface of steel, forming a sound brazing joint; the content of Cr and Ni elements in IMCs layer was increased, which can enhance the quality of the layer; and the microstructure of IMCs layer also was improved, increasing the bonding strength with the weld seam. The average tensile strength of the joint obtained with auxiliary TIG arc（146.7 MPa） was higher than that without auxiliary TIG arc（96.7 MPa）.

Microstructure evolution and mechanical properties of Al-6.5Cu-0.6Mn-0.5Fe alloys with different Si additions

The effect of Si content on the microstructures and mechanical properties of the heat-treated Al-6.5 Cu-0.6 Mn-0.5 Fe alloy was investigated using image analysis,scanning electron microscopy(SEM),transmission electron microscopy(TEM),and tensile testing.The results show that the mechanical properties of Al-6.5 Cu-0.6 Mn-0.5 Fe alloys decrease slightly when the Si content is below 1.0%.This can be attributed to the comprehensive effect of microstructure evolution,including the increase of nano-sized α-Fe,the coarsened grain size,and an increase in Al2 Cu content at the grain boundary.When the Si content is 1.5%,the mechanical properties of the Al-6.5 Cu-0.6 Mn-0.5 Fe alloys decrease significantly,and this can be attributed to the agglomerated second intermetallics,which is resulted from the formation of excess Si particles.

Friction stir welding of aluminum to copper—An overview

Components made by joining different materials are required in various engineering applications.Fabrication of suchcomponents is a challenging task due to the vast difference in mechanical,thermal and electrical properties of the materials beingused.Friction stir welding(FSW)is capable of joining dissimilar materials such as aluminum(Al)and copper(Cu)and thereforeresearchers have used this novel process for dissimilar joining.Consequently,several works pertaining to dissimilar joining,specifically Al?Cu,are available in the literature but they are scattered in different sources,which makes the task of gatheringinformation about dissimilar FSW of Al?Cu cumbersome.This work has been written with an aim to provide all pertinentinformation related to dissimilar FSW of Al?Cu at one place to ease the problems of researchers.It comprehensively covers andsummarizes the topics such as the effect of tool design and geometry,FSW process parameters,FSW strategies on mechanicalproperties,microstructure and formation of defects during dissimilar FSW of Al?Cu.In addition,it also presents and discussesseveral variants of dissimilar FSW of Al?Cu.Finally,this work not only puts forth major findings of the previous researchers but alsosuggests future recommendations for dissimilar FSW of Al?Cu.

Improving mechanical properties of Mn-added hypoeutectic Al-4Ni alloy by friction stir processing

The effects of Mn addition (1 wt.%, 2 wt.% and 4 wt.%) and friction stir processing (FSP) on the microstructure and mechanical properties of Al-4Ni alloy were studied. The results showed that Mn promoted the formation of Al6Mn and Al60Mn11Ni4 intermetallics. These Mn-rich compounds increased the strength and hardness, but decreased the ductility and fracture toughness of the alloy. To improve the ductility and toughness, the as-cast alloys were then subjected to FSP (rotation speed of 1600 r/min and traverse speed of 12 mm/min). According to the results, FSP greatly improved the mechanical properties. The tensile strength, yield strength, fracture strain, microhardness, and fracture toughness of FSPed Al-4Ni-2Mn increased by 67%, 30%, 230%, 20%, and 1185%, respectively. The fine redistribution of Mn-rich compounds, formation of ultrafine grains, microstructural densification, and the elimination of casting defects such as micropores and oxide bifilms were found to be the most important factors responsible for improving the mechanical properties. The fractographic investigations also revealed that the fracture of as-cast Mn-rich alloys changed from the brittle mode containing micro-facets to a more ductile fracture mode containing fine and equiaxed dimples in FSPed alloys.

Development of magnetocaloric materials in room temperature magnetic refrigeration application in recent six years

Some magnetocaloric materials were used successfully in magnetic refrigeration application and became one of the critical parts of magnetic refrigeration technology whose delightful progresses were made worldwide in the past 30 years. At the same time, the research on giant magnetocaloric materials will accelerate the development of room temperature magnetic refrigeration. In this paper, the new theoretical and experimental investigations on magnetic materials in room temperature application were described, including Gd and its binary and ternary intermetallic compounds, Mn-based compounds, La(Fe13-xMx)-based compounds and manganites. Based on the analysis of hysteresis, corrosion, cost and heat process, the comparison between different families of magnetic materials was discussed. Further research of room temperature magnetic refrigerant was suggested.

Enhanced mechanical properties of lamellar Cu/Al composites processed via high-temperature accumulative roll bonding

Cu/Al multilayers were produced by high-temperature accumulative roll bonding(ARB)methods up to three passes.To achieve a high bonding strength,prior to ARB processing,the Cu and Al sheets were heated to 350,400,450 and 500 ℃,respectively.The mechanical properties were evaluated by tensile tests.The microstructure was examined by optical microscopy and scanning electron microscopy equipped with energy dispersive spectrometry.The ultimate tensile stress,the grain size and the thickness of diffusion layer of lamellar composites increase with rolling temperature.When the rolling temperature is 400 ℃,the laminates show the highest ductility,but the yield stress is the lowest.As the rolling temperature further increases,both the yield stress and the ultimate tensile stress increase and the ductility decreases slightly.The mechanical properties of lamellar composites processed by low and high temperature ARB are determined by grain size and the thickness of diffusion layer,respectively.

Materials flow and phase transformation in friction stir welding of Al 6013/Mg

Material flow and phase transformation were studied at the interface of dissimilar joint between Al 6013 and Mg, produced by stir friction welding （FSW） experiments. Defect-free weld was obtained when aluminum and magnesium were placed in the advancing side and retreating side respectively and the tool was placed 1 mm off the weld centerline into the aluminum side. In order to understand the material flow during FSW, steel shots were implanted as indexes into the welding path. After welding, using X-ray images, secondary positions of the steel shots were evaluated. It was revealed that steel shots implanted in advancing side were penetrated from the advancing side into the retreating side, whereas the shots implanted in the retreating side remained in the retreating side, without penetrating into the advancing side. The welded specimens were also heat treated. The effects of heat treatment on the mechanical properties of the welds and the formation of new intermetallic layers were investigated. Two intermetallic compounds, Al3Mg2 and Al12Mg17, were formed sequentially at Al6013/Mg interface.

Influence of Cu content on microstructure,grain orientation and mechanical properties of Sn-xCu lead-free solders

The effect of Cu content on the microstructure,grain orientation and mechanical properties of Sn-xCu(x=0-4.0 wt.%)lead-free solder was studied.Results showed that added Cu induced the formation of intermetallic phases.Only theη-Cu;Sn;andε-Cu;Sn phases were present in theβ-Sn matrix.For all contents,the strongly preferred orientation of theβ-Sn phase was formed on the{001}plane.In Sn doped with 1.0 wt.%Cu,theη-Cu;Sn;phase exhibited the preferred orientation of{0001}plane,whereas doping with 3.0 or 4.0 wt.%Cu transformed the preferred orientation to the{010}plane.In addition,only the{0001}and{■}planes were present in theε-Cu;Sn phase.The high Cu contents contributed to an increased number of low-angle boundaries,high residual strain,tensile strength and microhardness.

Synergism of Pt nanoparticles and iron oxide support for chemoselective hydrogenation of nitroarenes under mild conditions

An efficient and low-cost supported Pt catalyst for hydrogenation of niroarenes was prepared with colloid Pt precursors andα-Fe2O3 as a support.The catalyst with Pt content as low as 0.2 wt%exhibits high activities,chemoselectivities and stability in the hydrogenation of nitrobenzene and a variety of niroarenes.The conversion of nitrobenzene can reach 3170 molconv h^–1 molPt^–1 under mild conditions(30°C,5 bar),which is much higher than that of commercial Pt/C catalyst and many reported catalysts under similar reaction conditions.The spatial separation of the active sites for H2 dissociation and hydrogenation should be responsible for the high chemoselectivity,which decreases the contact possibility between the reducible groups of nitroarenes and Pt nanoparticles.The unique surface properties ofα-Fe2O3 play an important role in the reaction process.It provides active sites for hydrogen spillover and reactant adsorption,and ultimately completes the hydrogenation of the nitro group on the catalyst surface.

Effects of Ag contents in Sn-xAg lead-free solders on microstructure,corrosion behavior and interfacial reaction with Cu substrate

The effects of Ag on the microstructure and corrosion behavior of pre-soldering Sn-xAg lead-free solders,and on the formation of intermetallic layer of the solders with Cu substrate were investigated.The Ag contents(x)were 0,3.0,3.5,4.0,and5.0 wt.%.The Ag content played a role in the morphology of Ag3 Sn phase in the solders.The microstructure analysis showed that theβ-Sn phase was surrounded by eutectic networks in the 3.0 Ag and 3.5 Ag solders and large plate-like Ag3 Sn formed in the 4.0 Ag and5.0 Ag solders.Nonetheless,the Ag content slightly impacted the corrosion behavior of the as-cast solders as characterized using potentiodynamic polarization test.After soldering,only a single layer of a Cu6 Sn5 intermetallic compound formed at the Sn-xAg/Cu interface.By comparison,the Cu6 Sn5 intermetallic layer of the Ag-doped solders was thinner than that of the 0Ag solder.The fine Ag3 Sn particles in the eutectic networks precipitating in the 3.0 Ag and 3.5 Ag solders effectively hindered the growth of Cu6 Sn5 grains compared to large plate-like Ag3 Sn in the 4.0 and 5.0Ag solders.

Microstructural characterization and mechanical properties of aluminum 6061-T6 plates welded with copper insert plate(Al/Cu/Al) using friction stir welding

Friction stir welding was used to join two aluminum 6061-T6 plates with an insert of a pure copper plate(Al/Cu/Al),and then the influence of the copper insert on the joint performance was studied.The dissimilar welding results were also compared with AA 6061 friction stir welds produced without copper insert(Al/Al).Optical and scanning electron microscopes were used for the microstructural observations of the welded samples.X-ray diffraction analysis was used to analyze phase component of the Al/Cu/Al specimen.A defect-free joint was observed for the Al/Cu/Al joint at a rotational speed of 950 r/min and a welding speed of 50 mm/min.Microstructural observation of the weld nugget zone(WNZ)demonstrates the formation of composite-like structure which promotes metallurgical bonding of aluminum and copper.XRD results show the formation of intermetallic compounds(IMCs),such as Al4Cu9 and Al2Cu.Furthermore,it was observed that the hardness of the weld with the Cu insert plate is higher than that of other samples due to more dislocation density and a distinct rise in hardness values was observed due to the presence of IMCs.The ultimate tensile strength of the joint with copper insert plate is higher than that of the other sample due to the strong metallurgical bonding between Al and Cu.

Hot corrosion of modified Ti_3Al-based alloy coated with thin Na_2SO_4 film at 910 and 950℃ in air

The hot corrosion behaviour of a modified Ti3Al-based alloy under thin Na2SO4deposit film was investigated at910and950°C in air.The corrosion product was identified by XRD and its morphologies on the surface and cross-section were observed bySEM.The alloy suffered from considerable hot corrosion attack.The mass gain versus time curves obtained by TGA exhibited tworegions of different kinetics.The whole corroded layer consisted of loose and porous mixture oxides of TiO2,Nb2O5and Al2O3.Numerous small nodules of corrosion product were observed.An illustrative schematic was established to describe the formationprocess of such nodules.It seemed that the refractory oxides played a significantly important role in determining the development ofhot corrosion attack.