Theoretical Study of Cr Doped into TiO_2(110) Surface

The Cr doped into TiO2(110) surface has been studied systematically by using periodic DFT/B3LYP method with slab model. It is found that doping Cr into perfect TiO2 (110) surface can reduce the value of band-gap from 3.13 to 1.16 eV, and then photocatalysis reaction may be achieved in visual light area. The results are in good agreement with the experiments.

Theoretical Study on the Structural and Electronic Properties of the Reduced SnO_2 (110) Surface

The reduced SnO2（110） surface has been investigated by using first-principles method with a slab model. By examining the vacancy formation energy of three kinds of reduced SnO2（110） surfaces, the most energetically favorable defect surface is confirmed to be the surface with the coexistence of bridging and in-plane oxygen vacancies, which is different with the traditional model by only removing bridging oxygen. The results of band structure calculations indicate that the electronic structure of this defect surface is similar to the SnO surface.

Growth mechanism of palladium clusters on rutile TiO_2 (110) surface

Oxide-supported transition metal systems have been the subject of enormous interest due to the improvement of catalytic properties relative to the separate metal.Thus in this paper,we embark on a systematic study for Pd n （n=1-5） clusters adsorbed on TiO2 （110） surface based on DFT-GGA calculations utilizing periodic supercell models.A single Pd adatom on the defect-free surface prefers to adsorb at a hollow site bridging a protruded oxygen and a five-fold titanium atom along the [110] direction,while Pd dimer is located on the channels with the Pd-Pd bond parallel to the surface.According to the transition states （TSs） search,the adsorbed Pd trimer tends to triangular growth mode,rather than linear mode,while the Pd4 and Pd5 clusters prefer three-dimensional （3D） models.However,the oxygen vacancy has almost no influence on the promotion of Pd n cluster nucleation.Additionally,of particular significance is that the Pd-TiO2 interaction is the main driving force at the beginning of Pd nucleation,whereas the Pd-Pd interaction gets down to control the growth process of Pd cluster as the cluster gets larger.It is hoped that our theoretical study would shed light on further designing high-performance TiO2 supported Pd-based catalysts.

TiC钢结硬质合金与堆焊过渡层的界面组织及性能研究

采用ERNiCrMo-3焊丝在TiC钢结硬质合金上堆焊过渡层,使用扫描电子显微镜、能谱仪、显微硬度计、万能试验机对不同热输入下TiC钢结硬质合金/ERNiCrMo-3熔敷金属界面的组织性能进行研究。结果表明:TiC钢结硬质合金和ERNiCrMo-3熔敷金属之间存在厚度为60~150μm的熔合区。随着焊接热输入的增加,熔合区的厚度逐渐增加;当热输入为3.5 kJ/cm时,界面处组织分布均匀,无气孔、裂纹以及晶粒异常长大现象。母材和堆焊金属之间存在元素扩散现象,二者实现了冶金结合;母材和堆焊焊缝之间存在一个硬度逐渐变化的缓冲区域;TiC钢结硬质合金/ERNiCrMo-3堆焊金属界面剪切强度最高可达到443 MPa,满足恶劣工况下对耐磨件与基体结合性能的要求。

Impact of Surface Passivation on the Electronic Structure and Optical Properties of the Si1-xGex Nanowires

The electronic structures and optical properties of the [llO]-oriented Sil-xGex nanowires （NWs） passivated with different functional groups （-H, -F and-OH） are investigated by using first-principles calculations. The results show that surface passivation influences the characteristics of electronic band structures significantly： the band gap widths and types （direct or indirect） of the Si1-xGe, NWs with different terminators show complex and robust variations, and the effective masses of the electrons in the NWs can be modulated dramatically by the terminators. The study of optical absorption shows that the main peaks of the parallel polarization component of Si1-x Gex NWs passivated with the functional groups exhibit prominent changes both in height and position, and are red-shifted with respect to those of corresponding pure Si NWs, indicating the importance of both the terminators and Ge concentrations. Our results demonstrate that the electronic and optical properties of Si1-xGex NWs can be tuned by utilizing selected functional groups as well as particular Ge concentrations for customizing purposes.

Co-adsorption of O_2 and H_2O on α-uranium(110) surface:A density functional theory study

First-principles calculations based on density functional theory corrected by Hubbard parameter U （DFT＋U） are applied to the study on the co-adsorption of O2 and H2O molecules to a-U（110） surface. The calculation results show that DFT＋U method with Ueff = 1.5 eV can yield the experimental results of lattice constant and elastic modulus of a-uranium bulk well. Of all 7 low index surfaces of a-uranium, the （001） surface is the most stable with lowest surface energy while the （110） surface possesses the strongest activity with the highest surface energy. The adsorptions of O2 and H2O molecules are investigated separated. The O2 dissociates spontaneously in all initial configurations. For the adsorption of H2O molecule, both molecular and dissociative adsorptionsoccur. Through calculations of co-adsorption, it can be confirmed that the inhibition effect of O2 on the corrosion of uranium by water vapor originates from the preferential adsorption mechanism, while the consumption of H atoms by O atoms exerted little influence on the corrosion of uranium.

Molecular dynamics simulation of surface melting behaviours of the V(110) plane

The modified analytic embedded-atom method and molecular dynamics simulations are applied to the investigation of the surface premelting and melting behaviours of the V（110） plane by calculating the interlayer relaxation, the layer structure factor and atomic snapshots in this paper. The results obtained indicate that the premelting phenomenon occurs on the V（110） surface at about 1800K and then a liquid-like layer, which approximately keeps the same thickness up to 2020K, emerges on it. We discover that the temperature 2020K the V（110） surface starts to melt and is in a completely disordered state at the temperature of 2140K under the melting point for the bulk vanadium.

Influence of Microstructure and Experimental Parameters on Mechanical and Wear Properties of Al-TiC Surface Composite by FSP Route

Surface properties decide the fatigue, wear and corrosion behavior of a material. Hence their performance can be improved by surface modifications. Friction Stir Processing (FSP) is a promising technique to develop surface composite. The aim of the present study is to develop defect free surface composite of Al 5083 alloy reinforced with TiC particles and investigate the particle distribution in the matrix, mechanical properties and wear behavior of the composites. Microstructural observations were carried out by using optical and scanning electron microscopy (SEM). The microstructural studies revealed that distribution of particles were more uniform in samples subjected to double pass than the single pass FSP. The microhardness profiles along top surface and across the cross section of the processed samples were evaluated. The average hardness along the top surface was found to increase by 27.27%, as compared to that of the base metal (88Hv). The particles were incorporated maximum average depth about 250μm in the surface composite. The slurry erosion tests revealed that the wear rate was highly reduced in case of double pass FSP samples as compared to base metal and single pass FSPed

Dependence of Atomic-Scale Si(110) Surface Roughness on Hydrogen Introduction Temperature after High-Temperature Ar Annealing

The atomic-scale surface roughness of Si(110) reconstructed via high-temperature Ar annealing is immediately increased by non uniform accidental oxidation during the unloading process (called reflow oxidation) during high-temperature Ar annealing. In particular, for a reconstructed Si(110) surface, characteristic line-shaped oxidation occurs at preferential oxidation sites appearing in pentagonal pairs in the directions of Si[-112] and/or [-11-2]. We previously reported that the roughness increase of reconstructed Si(110) due to reflow oxidation can be restrained by replacing Ar gas with H2 gas at 1000&#176C during the cooling to 100&#176C after high-temperature Ar annealing. It was speculated that preferential oxidation sites on reconstructed Si(110) were eliminated by H2 gas etching and hydrogen termination of dangling bonds. Thus, it is necessary to investigate the effect of H2 gas etching and hydrogen termination behavior on the reconstructed Si(110) surface structure. In this study, we evaluated in detail the relationship between the temperature at which the H2 gas replaces the Ar in high-temperature Ar annealing and the reconstructed Si(110) surface structure. The maximum height of the roughness on the reconstructed surface was the same as if Ar gas was used when the H2 gas introduction temperature was 200&#176C, although the amount of reflow oxidation was decreased to 70% by hydrogen termination. Furthermore, line-shaped oxidation still occurs when H2 gas replaces Ar at this low temperature. Therefore, we conclude that oxidation is caused by slight Si etching at low temperatures, and thus the preferential oxidation sites on the reconstructed structure must be eliminated by hydrogen etching in order to form an atomically smooth Si(110) surface.

Density Functional Theory Study of C_2H_x(x=4～6) Adsorption on the Fe(110) Surface

The density functional theory（DFT） and self-consistent periodic calculation were used to investigate the C2Hx（x = 4～6） species adsorption on the Fe（110） surface. The adsorption energy and equilibrium geometry of the species C2Hx（x = 4～6） on four possible sites（top,hcp,SB and LB） on the Fe（110） surface were predicted and compared. Mulliken charges and density of states analysis of the most stable site have been discussed. It is found that the species of C2H6 and C2H5 are adsorbed strongly on the Fe（110） surface with calculated adsorption energy of -80.24 and -178.89 kJ·mol^-1 at the Fe-LB（long-bridge） ,respectively. However,the C2H4 is adsorbed strongly on the Fe（110） surface with calculated adsorption energies of -114.96 kJ·mol^-1 at the top. The results indicate that the charge transferring process can be completed by chemisorption between Fe（110） surface and the species. Moreover,the chemical bands can be formed by chemisorptions between the Fe（110） surface and the species,too.

GEOMETRIC STRUCTURE OF ETHYLENOXIDE ADSORBED ON Cu(110) SURFACE

The binding energies of ethylene oxide (Et-O) adsorbed on Cu(110) surface for different adsorption sites and orientations are calculated with an atom superposition and electron delocalization molecular orbital (ASED-MO) using cluster models. It shows that the top site of Cu(110) surface is preferable for Et-O adsorption and the orientation of C-C bond of Et-O is parallel to the [110] direction of the substratc. The distance of an oxygen of Et-O to the Cu atom is approximately 1.5817(?). It is different from the supposition of C. Benndorf et al., in which the oxygen was proposed on the short bridge site with C-C bond orientating to [110] direction of Cu(110)

THE PREPARATION OF TITANIUM OXIDE OVERLAYER ON Fe(110) FOR SURFACE SCIENCE STUDIES

The preparation, characterization and properties of titania overlayer on Fe（110） substrate is hereby reported. The TiO;overlayer was found to form in a layer-by-layer mode with a suboxide of titanium in the form of TiO migrating into the Fe substrate and Fe migrating into the deposited layer of TiO;simultaneously during the deposition.

The Ab Initio Studies of NO Chemisorption on TiO_2(110) Surface

The studies of NO chemisorption on TiO2(110) surface are the base of research to NO decomposed to N2O on TiO2 surface. In this paper, 12 kinds of possible models of NO adsorbed on TiO2 perfect and defect surface were calculated by use of ab initio cluster method. We carried out optimization of the geometry, calculation of the chemisorption energy and analysis of the Mulliken population to those adsorption models. According to the calculation results, it can be got that the adsorbed decomposition of NO on defect surface is more advantageous and M6 and M12 are the important models to NO chemisorption and decomposition on TiO2 surface.

TiC(110)表面第一性原理研究(英文)

利用基于密度泛函理论的第一性原理平面波赝势法计算TiC(110)表面的结构和电子特性。对于该表面结构弛豫和表面能的计算结果表明,7层原子构型能够显示TiC的内部体相特征,弛豫后结构的变化仅发生在顶部3层,证明弛豫只影响构型的顶部3层。同时,从构型的(100)平面上的电荷密度分布中可以看到强烈的Ti—C共价键。弛豫后,由于电荷在真空层中的消耗和第一、第二层原子层之间的积累,第一、第二层原子间距减小,Ti—C化学键相应地增强。计算得到的TiC(110)表面的表面能为3.53J/m2。

Preparation and Characterization of Ni60-Cr_3C_2-WC/TiC Plasma Welding Surfacing Layer

Using plasma build-up welding technology, Ni60, WC, Cr3C2, and TiC composite powders were clad on the surface of the substrate in a certain proportion according to the metallurgical bonding method to increase the bond strength between the coating and the substrate. Scanning electron microscopy and energy dispersive spectroscopy were used to observe the microstructure of the surfacing layer and the chemical composition of the sample. The hardness and wear resistance of the surfacing layer were tested and analyzed by the HV-1000 hardness tester and the impact wear device. The results showed that in the microstructure, fishbone, spider-web, and floral-like structures appeared in the surfacing layer. When the micro-hardness was tested, the depth of the indentation reflected the hardness of the surfacing layer. When analyzing wear resistance, the amount of wear increases with time.

Yield surfaces of fcc crystals with crystallographic slip and mechanical twinning

The mixed yield surfaces of fcc single crystals for slip on ｛111｝〈110〉 and mechanical twinning on ｛111｝〈112〉 systems have been derived when their critical resolved shear stresses are equal. It has been found that there are 259 stress states that can be classified into 21 groups according to the crystal symmetry. Each group activates 5, 6 or 8 slip or/and twinning systems depending on crystallographically non equivalent slip or/and twinning systems groups. Among all those stress states, 3 groups activate 8 systems, including 21 stress states; 9 groups activate 5 systems, including 70 ones; the remaining 9 groups activate 5 systems, including 168 ones.

镍基625合金电子束熔覆TiC涂层表面改性研究

目的采用电子束表面改性技术对Inconel 625镍基合金进行电子束表面合金化(EBSA)处理,制备性能良好的TiC涂层,提高Inconel 625镍基合金的表面性能。方法采用不同的电子束扫描速度(80、100、120 mm/min)在Inconel 625镍基合金表面制备TiC涂层,使用扫描电镜(SEM)拍摄合金区横截面进行EDS能谱分析,使用电子背散射衍射仪(EBSD)对合金层进行EBSD表征分析,使用显微硬度仪测量EBSA后的表面硬度,使用摩擦磨损试验机(RTEC)测试表面耐磨性、生成摩擦曲线并拍摄磨损表面的三维形貌。结果从宏观形貌上来看,在80 mm/min扫描速度下涂层成形质量最好。微观组织测试结果表明,随着扫描速度的增大,平均晶粒尺寸增大。显微硬度测试结果表明,随着扫描速度的增大,表面硬度呈现降低的趋势,但涂层表面硬度均高于基材硬度。当扫描速度为80 mm/min时,TiC强化颗粒较多分布在表面,其表面硬度最高,为457HB,与基材相比,表面硬度提高了1.936倍。耐磨性测试结果表明,当扫描速度为80 mm/min时,磨损体积和磨损率最低,分别为0.9131 mm^(3)和3.0437,相较于基材,磨损率降低了30.48%。结论当扫描速度为80 mm/min时,采用电子束熔覆技术在Inconel 625镍基合金表面制备的TiC涂层可显著改善Inconel 625镍基合金表面的硬度、耐磨性。

Microstructure and Abrasive Mechanism of Surfacing Welding Based on TiC-VC Particle

Ultrahard titanium and vanadium carbides (TiC-VC) particles are combined among ferrotitanium (Fe-Ti), ferrovanadium (Fe-V), graphite, rutile, etc. by means of high temperature arc metallurgic reaction in deposited metal. The microstructure, properties and wear mechanism of surfacing metal were systemically studied. The results show carbides particles are embedded in Fe matrix, Microstructure of which is lath martensite. The carbides mixed in the lath martensite provide a combination of good hardness and toughness. The residual austenite transforms to martensite, which is caused by the press stress, strengthens the matrix and releases the stress. The surface layers have high abrasive resistance and cracking resistance. The integration of dispersedly distributed carbides, lath martensite and residual austenite of the surface layer results in satisfactory wear resistance.

TC4钛合金表面激光熔覆法制备Y_2O_3颗粒增强Ni/TiC复合涂层(英文)

采用激光熔覆法在TC4钛合金表面原位制备Y2O3颗粒增强Ni/TiC复合涂层,研究涂层的相组成、微结构、成分分布及性能。结果表明,复合涂层内的微结构和成分在深度方向具有分层现象,这主要是由激光熔覆过程的快速熔凝和冷却过程所致。在激光熔覆过程中,TiC粉末完全熔化并在凝固过程中析出为细小枝晶,这些TiC枝晶的尺寸随着深度的增加而减小,而Y2O3颗粒则分布在整个重熔层中。Y2O3颗粒增强Ni/TiC复合涂层具有较均匀的硬度,其最高值约为HV1380,比基体高4倍以上。由于复合涂层具有高的硬度,钛合金经过激光熔覆后其耐磨性得到大幅度提高。

TiO_2(110)面的弛豫结构及吸附O_2的密度泛函研究

采用DFT/B3LYP方法研究了TiO2 ( 110 )的完整和氧缺陷表面的弛豫构型 ,并对O2 在氧缺陷表面的三种可能吸附构型进行了优化 ,计算了它们的吸附能、振动频率和重叠布居 .分析并预测了吸附后可能产生的物种 .本文的计算结果与XPS 。