Precipitates Generation Mechanism and Surface Quality Improvement for Aluminum Alloy 6061 in Diamond Cutting

To improve the surface quality for aluminum alloy 6061(Al6061) in ultra-precision machining, we investigated the factors affecting the surface finish in single point diamond turning(SPDT)by studying influence of the precipitates generation of Al6061 on surface integrity and surface roughness.Based on the Johnson-Mehl-Avrami solid phase transformation kinetics equation, theoretical and experimental studies were conducted to build the relationship between the aging condition and the type, size and number of the precipitates for Al6061. Diamond cutting experiments were conducted to machine Al6061 samples under different aging conditions. The experimental results show that, the protruding on the chip surface is mainly Mg_(2)Si and the scratches on the machined surface mostly come from the iron-containing phase(α-, β-AlFeSi).Moreover, the generated Mg_(2)Si and α-, β-AlFeSi affect the surface integrity and the diamond turned surface roughness. Especially, the achieved surface roughness in SPDT is consistent with the variation of the number of AlFeSi and Mg_(2)Si with the medium size(more than 1 μm and less than 2 μm) in Al6061.

Modification of Nano-α-Al2O3 and Its Influence on the Surface Properties of Waterborne Polyurethane Resin Composite Passivation Films

Silane coupling agent KH560 was used to modify the surface of nano-α-Al2O3 in ethanol-aqueous solution with different proportions. The particle size of nano-α-Al2O3 was determined by nano-particle size analyzer, and the effects of nano-α-Al2O3 content, ethanol-aqueous solution ratio and KH560 dosage on the dispersion and particle size of nano-α-Al2O3 were investigated. The material structure before and after modification was determined by Fourier transform infrared spectroscopy (FTIR). Aqueous polyurethane resin and inorganic components are combined with modified nano-α-Al2O3 dispersion to form chromium-free passivation solution. The solution is coated on the galvanized sheet, the adhesion and surface hardness are tested, the bonding strength of the coating and the surface hardness of the substrate are discussed. The corrosion resistance and surface morphology of the matrix were investigated by electrochemical test, neutral salt spray test and scanning electron microscope test. The chromium-free passivation film formed after the modification of nano-α-Al2O3 increases the surface hardness of galvanized sheet by about 85%. The corrosion resistance of the film is better than that of a single polyurethane film. The results show that the surface hardness and corrosion resistance of polyurethane resin composite passivation film are significantly improved by the introduction of nano-α-Al2O3.

Optimization of Rolling Parameters for Enhancing Surface Integrity of Aluminum Alloy

In this current work,aluminum alloy grade 2024 is adopted as a plate material that is used in the rolling process with three different parameters including thickness reduction,forming temperature,and density of lubrication type.The experimental procedure of the rolling process is performed using the design of the experiment based on the Taguchi technique(L27),then surface roughness,surface hardness,and surface residual stresses are measured.The results showed that the lubrication density has a significant impact on the surface roughness which depends on the lubrication properties(mineral oil type,natural fat,and kinematic viscosity)while surface hardness and surface residual stresses were strongly affected by thickness reduction.On the other side,the augment in forming temperature can decrease the quality of the final surface finish and the surface hardness but reduce the induced residual stresses.The best surface finish is obtained based on the optimum condition of the rolling factors are(R%_(3),T_(1),andρ_(3))while the optimum condition of rolling parameters that generate higher hardness and compressive residual stresses are(R%_(3)T_(1)ρ_(1)).

A Periodic Density Functional Study on Adsorption Properties of Methoxy on Au(111) Surface

Adsorption of CH3O at four sites （top, bridge, hcp, fcc） on Au（111） surface has been investigated by density functional theory method at the generalized gradient approximation level. We have performed calculations on adsorption energies, structures, Mulliken charges and vibrational frequencies of CH3O on Au（111） surface with full-geometry optimization. The predicted results are compared with the available experimental observation. The calculated CH3O adsorption structure and stretching vibrational frequencies agree well with experimental ones, and precise determinations of adsorption sites are carded out. The most favorite adsorption on Au（111） occurs at the bridge site, and O-C axis is tilted to the surface. However, on hollow sites （hcp, fcc） the species is adsorbed in an upright geometry （pseudo-C3v local symmetry）.

Theoretical Study on the Adsorption and Decomposition of Methanol over the Pt-Mo(111)/C Surface

The density functional theory（DFT） and self-consistent periodic calculation were used to investigate the methanol adsorption on the Pt-Mo（111）/C surface.The adsorption energies,equilibrium geometries and vibration frequencies of CH3OH on nine types of sites on the Pt-Mo（111）/C surface were predicted and the favorite adsorption site for methanol is the top-Pt site.Both sites of valence and conduction bands of doped system have been broadened,which are favorable for electrons to transfer to the cavity.The possible decomposition pathway was investigated with transition state searching and the calculation results indicate that the O-H bond is first broken,and then the methanol decomposes into methoxy.The activation barrier of O-H bond breaking with Pt-Mo catalyst is only 104.8 kJ mol-1,showing that carbon supported Pt-Mo alloys have promoted the decomposition of methanol.Comparing with the adsorption energies of CH3OH on the Pt（111）/C surface and that of CO,the adsorption energies of CO are higher,and Pt（111）/C is liable to be oxidized and loses the activity,which suggests that the catalyst Pt-Mo（111）/C is in favor of decomposing methanol and has better anti-poisoning ability than Pt（111）/C.

Influence of Al Preflow Time on Surface Morphology and Quality of AlN and GaN on Si(111) Grown by MOCVD

We investigate the influence of A1 preflow time on surface morphology and quality of AIN and GaN. The AIN and GaN layers are grown on a Si （111） substrate by metal organic chemical vapor deposition. Scanning electron microscopy, atomic force microscopy, x-ray diffraction and optical microscopy are used for analysis. Consequently, we find significant differences in the epitaxial properties of AlN buffer and the GaN layer, which are dependent on the AI preflow time. A1 preflow layers act as nucleation sites in the case of AiN growth. Compact and uniform AIN nucleation sites are observed with optimizing A1 preflow at an early nucleation stage, which will lead to a smooth AIN surface. Trenches and AlN grain clusters appear on the AIN surface while meltoback etching occurs on the GaN surface with excessive A1 preflow. The GaN quality variation keeps a similar trend with the AIN quality, which is influenced by AI preflow. With an optimized duration orAl preflow, crystal quality and surface morphology of AIN and GaN could be improved.

A Density Functional Theory Study on the Adsorption of CN on Ni(111) Surface

The interaction of cyanide (CN) with different sites on Ni(111) surface is studied by using density functional theory (DFT). Ni19 cluster is used to simulate the surface. The present calculations show that the end-on bonded (through C atom) configuration is much more preferable than the side-on bonded CN or other configurations on the same adsorption site. For all adsorption modes, adsorption energies at the top, bridge, and three-fold sites on Ni(111) are comparable, with the bridge site of the end-on bonded CN (through C atom) more favorable than other adsorption sites. CN vibrational frequencies are red-shifted at all cases, except that the end-on CN bonded (through C atom) on the top site is blue-shifted. The bonding of CN on the Ni(111) surface is large- ly ionic.

Formation and local electronic structure of Ge clusters on Si（111）-7×7 surfaces

We report the formation and local electronic structure of Ge clusters on the Si（111）-7×7 surface studied by using variable temperature scanning tunnelling microscopy （VT-STM） and low-temperature scanning tunnelling spectroscopy （STS）. Atom-resolved STM images reveal that the Ce atoms are prone to forming clusters with 1.0 nm in diameter for coverage up to 0.12 ML. Such Ce clusters preferentially nucleate at the centre of the faulted-half unit cells, leading to the ＇dark sites＇ of Si centre adatoms from the surrounding three unfaulted-half unit cells in filled-state images. Biasdependent STM images show the charge transfer from the neighbouring Si adatoms to Ce clusters. Low-temperature STS of the Ce clusters reveals that there is a band gap on the Ce cluster and the large voltage threshold is about 0.9 V.

The STM Images of Pt (111) (<img src="http://latex.codecogs.com/gif.latex?\sqrt{3}\times&space;\sqrt{3}"title="\sqrt{3}\times \sqrt{3}"/>)R30&deg;/CO Surface by DFT Calculations

In this work we have performed total-energy calculations of the chemisorption properties and STM images of Pt (111) ( × )R30°/CO Surface;STM Image;ChemisorptionR30°/CO surface by using the density functional theory (DFT) and the projector-augmented wave (PAW) method. The calculations show that carbon monoxide molecule (CO) adsorbs on FCC site in the Pt (111) ( × )R30°/ surface is energetically favored by the GGA-PBE XC-functional, this is in agreement with most of the theoretical calculations which is using different XC-functional at the most. However, these results strongly conflicted with the existing experiments. Actually the calculated work function for the FCC adsorption is quite different from the experiments while the atop one is in good agreement with experiments. We speculate that the atop adsorption for (CO is favorable for the adsorption case at the most. Furthermore, we have calculated the scanning tunneling microscopy (STM) images for both adsorption geometries and suggest that there should be existed remarkable differences in the STM images. The present work provides a faithful criterion accounting for the local surface geometry in Pt (111) ( × )R30°/CO surface from surface work functions and STM images instead of totalenergy calculations.

Adsorption behavior of Fe atoms on a naphthalocyanine monolayer on Ag(111) surface

Adsorption behavior of Fe atoms on a metal-free naphthalocyanine（H2Nc） monolayer on Ag（111） surface at room temperature has been investigated using scanning tunneling microscopy combined with density functional theory（DFT）based calculations. We found that the Fe atoms were adsorbed on the centers of H2Nc molecules and formed Fe–H2Nc complexes at low coverage. DFT calculations show that Fe sited in the center of the molecule is the most stable configuration, in good agreement with the experimental observations. After an Fe–H2Nc complex monolayer was formed, the extra Fe atoms self-assembled to Fe clusters of uniform size and adsorbed dispersively at the interstitial positions of Fe–H2Nc complex monolayer. Therefore, the H2Nc monolayer grown on Ag（111） could be a good template to grow dispersed magnetic metal atoms and clusters at room temperature for further investigation of their magnetism-related properties.

Adsorption of HCN on Ni/Pt(111)Bimetallic Surfaces Investigated with Density Functional Theory Method

We applied periodic density-functional theory to investigate the adsorption of HCN on x Ni@Pt（111） bimetallic surfaces（x = 1~4）. The results have been compared with those obtained on pure Ni（111） and Pt（111） surfaces. For all bimetallic surfaces,HCN is preferentially tilted with the CN bond parallel to the surface,and adsorption energies increase with an increasing number of layer Ni atoms on the surface. The adsorption energies of HCN on all bimetallic surfaces are larger than that on the Pt（111） surface,whereas the adsorption energies of HCN on 3Ni@Pt（111） and 4Ni@Pt（111） are larger than that on the Ni（111） surface,indicating that the introduction of Ni to the Pt catalyst could increase the activity of bimetallic catalyst in the hydrogenation reaction for nitriles. Larger adsorption energy of HCN leads to a longer C–N bond length and a smaller CN vibrational frequency. The analysis of Bader charge and vibrational frequencies showed obvious weakening of the adsorbed C–N bond and an indication of sp2 hybridization of both carbon and nitrogen atoms.

超声振动辅助切削SiCp/Al复合材料的加工机理及试验

切削加工过程中材料损伤形式对加工表面质量会产生较大影响,现有仿真分析难以模拟真实颗粒失效行为,通过建立二维微观多相有限元模型能够深入了解材料损伤与表面质量的关系。基于常规切削(Conventional cutting,CC)与超声振动辅助切削(Ultrasonic vibration-assisted cutting,UVAC)两种加工方式,通过有限元仿真软件Abaqus对20%SiCp/Al复合材料的切削过程进行仿真模拟,阐释加工过程中刀具与工件的相互作用机理,并在同一参数下验证有限元仿真的准确性。通过设计单因素试验,对比两种加工方式及不同加工参数对切削力和表面粗糙度的影响规律,得出最佳加工参数组合,并对最佳加工参数下表面形貌进行分析。模拟和试验结果表明,SiC颗粒断裂、颗粒耕犁、颗粒拔出以及Al基体撕裂是影响SiCp/Al复合材料加工质量的主要原因,刀具与颗粒不同的相对作用位置会产生不同的损伤形式。与常规切削相比,施加超声振动后可以有效抑制颗粒失效和基体损伤,使加工中的平均切削力(主切削力)降低33%,工件已加工表面粗糙度值最大减小量为531 nm,显著提高了表面质量。所建立的二维微观多相有限元模型,能够有效模拟铝基复合材料的加工缺陷和裂纹损伤问题,对提高难加工材料的高质量表面制备有重要借鉴意义。

超声振动辅助车削SiCp/Al切屑形成机理及表面粗糙度研究

目的研究切屑形成机理对加工过程的影响。方法超声振动辅助车削技术通过刀具振动的拟间歇切削特征控制切屑尺寸和切屑形态,从而提高了加工表面质量。针对SiCp/Al复合材料的切屑形成机理,探究常规车削和超声振动辅助车削的切屑形成过程。研究了颗粒分布对第一变形区变形阶段的影响,以及不同加工方式下切削参数对切屑形态的影响。最后,描述了切屑自由表面和刀-屑接触界面的颗粒损伤形式,以直观地描述常规车削与超声振动辅助车削SiCp/Al复合材料加工中切屑的形成过程。结果通过测试加工后工件表面形貌发现超声振动辅助车削的切屑更加连续、切屑尺寸较小的加工表面粗糙度更小,常规车削的表面粗糙度为0.805μm,超声振动辅助车削的表面粗糙度为0.404μm,超声振动辅助车削比常规车削的表面粗糙度降低了49.8%。结论与常规车削相比,超声振动辅助车削有利于减小切屑厚度。超声振动辅助车削得到的切屑更加连续,避免了切屑碎裂,促进了切屑的顺利排出。通过对切屑形态进行研究,选择最优切削参数可以有效提高工件表面质量。

DFT Investigation of the Adsorption/dissociation Mechanisms of Methyl Nitrite on the Pd(111) Surface

The adsorption behavior of methyl nitrite （MN） on the closed-packed Pd（111） sur- face has been investigated in detail by using density functional theory （DFT）. MN binds to the surface in two alternative forms, using the nitrogen atom attached to the surface. An overall net charge transfer from the substrate to the cis-MN molecule is also confirmed. In addition, the reaction mechanism for the dissociation of MN on the Pd（111） surface has been identified and compared with the methanol decomposition via O-H scission. The results demonstrate that MN is a more active reactant than methanol for the oxidative addition to the Pd catalyst. The possible reason has been analyzed from the adsorption behaviors and reaction barriers, that is, MN is chemically absorbed on the Pd（111） surface; the CHaO-NO bond scission, leading to the formation of adsorbed methoxy species, is much more favorable than that of the O-H bond scission and has a large exothermic behavior.

Effect of Na3AlF6 Addition and Surface Modification of SiCp on the Microstructure and Mechanical Properties of SiCp/Al Composites

Al-matrix composites reinforced with 56.5 vol% SiC were prepared by powder metallurgy with different amounts of additives and surface modifications of SiCp. The crystalline phase, morphology, elements on the surface of SiCp and the interface between SiCp and Al were characterized by XRD, SEM, EDS and EPMA. The results show that it is favorable for the reaction between TiO2-C on the surface of SiCp and Al at the SiCp-Al interface at 1050℃. Besides, the process of Na3AlF6 melting, dissolving and then contacting with Al2O3 formed the NaF-AlF3-Al2O3 system, which generated OA1F^2-, promoting the dessolution of Al2O3 film on the surface of Al powde r. NasAlFe meets the needs of chemical reaction in TiO2-C-Al system at the SiCp- Al interface in the way of offering more molten Al. After 0.75 wt% Na3AlF6 was added into raw materials, the whole TiO2-C film and most SiO2 film were destroyed and the interfacial bonding between SiCp and Al was keeping good, in which no obvious void and crack were observed. Meanwhile, no brittle Al4C3 phase formed in the system. At this time, the flexure strength and density of samples presented optimal values, reaching up to 106.5 MPa and 90.77% respectively.

DFT Study of Thiophene Adsorption on the Pd(111) and Pt(111) Surfaces

Thiophene adsorption on the（111） surfaces of Pd and Pt have been investigated by density functional theory.The results indicate that the adsorption at the hollow sites is the most stable.To our interest,the molecular plane of thiophene ring is distorted with C=C bond being elongated to 1.450 and C–C bond being shortened to 1.347 ,and the C–H bonds tilt 13.91～44.05o away from this plane.Furthermore,analysis on population and density of states verified the calculated adsorption geometries.Finally,charge analysis suggests that thiophene molecule is an electron acceptor,reflecting the interaction between the lone pair of sulfur and the d-orbitals of metal.

Theoretical Study of the AlCl Disproportionation Reaction Mechanism on the Al(100) Surface

The surface disproportionation reaction mechanism of aluminum subchloride on the aluminum （100） surfaces has been investigated by the plane-wave density functional theory （DFT）. Three kinds of possible reaction mechanism of AlCl disproportionation reaction on the aluminum （100） surfaces have been taken into account. The structures of reactants and products have been optimized, transition states have been confirmed and activation energies have been calculated. The adsorption energy of reactants and desorption energy of products have been determined. All of these have been employed to confirm the reaction mechanism and the rate determining step ofAlCl disproportionation reaction on the aluminum （100） surfaces.

Influence of volume percentage of NanoTiB2 particles on tribological&mechanical behaviour of 6061-T6 Al alloy nano-surface composite layer prepared via friction stir process

The aim of present study is to analyze the influence of volume percentage(vol.%) of nano-sized particles(TiB_2: average size is 35 nm) on microstructure, mechanical and tribological behavior of 6061-T6 Al alloy surface nano composite prepared via Friction stir process(FSP). The microstructure of the fabricated surface nanocomposites is examined using optical microscopy(OM) and scanning electron microscope(SEM) for distribution of TiB_2 nano reinforcement particles, thickness of nano composite layer formed on the Aluminum alloy substrate and fracture features. The depth of surface nano composite layer is measured as 3683.82 m m along the cross section of stir zone of nano composite perpendicular to FSP. It was observed that increase in volume percentage of TiB_2 particles, the microhardness is increased up to132 Hv and it is greater than as-received Al alloy's microhardness(104 Hv). It is also observed that at 4volume percentage higher tensile properties exhibited as compared with the 2 and 8 vol. %. It is found that high wear resistance exhibited at 4 volume percentage as-compared with the 2 and 8 vol. %. The observed wear and mechanical properties are interrelated with microstructure, fractography and worn morphology.

Face Grinding Surface Quality of High Volume Fraction SiC_(p)/Al Composite Materials

The existing research on SiC_(p)/Al composite machining mainly focuses on the machining parameters or surface morphology.However,the surface quality of SiC_(p)/Al composites with a high volume fraction has not been extensively studied.In this study,32 SiC_(p)/Al specimens with a high volume fraction were prepared and their machining parameters measured.The surface quality of the specimens was then tested and the effect of the grinding parameters on the surface quality was analyzed.The grinding quality of the composite specimens was comprehensively analyzed taking the grinding force,friction coefficient,and roughness parameters as the evaluation standards.The best grinding parameters were obtained by analyzing the surface morphology.The results show that,a higher spindle speed should be chosen to obtain a better surface quality.The final surface quality is related to the friction coefficient,surface roughness,and fragmentation degree as well as the quantity and distribution of the defects.Lower feeding amount,lower grinding depth and appropriately higher spindle speed should be chosen to obtain better surface quality.Lower feeding amount,higher grinding depth and spindle speed should be chosen to balance grind efficiently and surface quality.This study proposes a systematic evaluation method,which can be used to guide the machining of SiC_(p)/Al composites with a high volume fraction.

Rearrangement on surface structures by boride to enhanced cycle stability for LiNi0.80Co0.15Al0.05O2 cathode in lithium ion batteries

The side reaction between the active material and liquid-electrolyte cause structural damage and particle pulverization is one of the important factors leading to the capacity decay of LiNi0.80Co0.15Al0.05O2(NCA)materials in Li ion batteries(LIBs).Surface modification is an effective strategy for NCA cathodes,which could alleviate the degradation associated with surface processes.Herein,a surface structure rearrangement of NCA cathode secondary particles was reported by in-situ forming a solid electrolyte LiBO2.The LiBO2 is beneficial for alleviating the stress during charge/discharge process,thereby slowing down the rate of cracks formation in the secondary particles,which facilitates the Li+de-intercalation as well as prevents penetration of the liquid-electrolyte into the interior of the particles.As a result,the surface structure rearrangement NCA(RS-NCA)delivers a high discharge capacity of 202.5 m Ah g^-1 at 0.1 C,and exhibits excellent cycle stability with discharge capacity retaining 148 m Ah g^-1 after 200 cycles at 2 C.This surface structure rearrangement approach provides a new viewpoint in designing high-performance high-voltage LIBs.