Laser processing effects on Ti−45Nb alloy surface,corrosive and biocompatible properties

The Ti−45Nb(wt.%)alloy properties were investigated in relation to its potential biomedical use.Laser surface modification was utilized to improve its performance in biological systems.As a result of the laser treatment,(Ti,Nb)O scale was formed and various morphological features appeared on the alloy surface.The electrochemical behavior of Ti−45Nb alloy in simulated body conditions was evaluated and showed that the alloy was highly resistant to corrosion deterioration regardless of additional laser surface modification treatment.Nevertheless,the improved corrosion resistance after laser treatment was evident(the corrosion current density of the alloy before laser irradiation was 2.84×10^(−8)A/cm^(2),while that after laser treatment with 5 mJ was 0.65×10^(−8)A/cm^(2))and ascribed to the rapid formation of a complex and passivating bi-modal surface oxide layer.Alloy cytotoxicity and effects of the Ti−45Nb alloy laser surface modification on the MRC-5 cell viability,morphology,and proliferation were also investigated.The Ti−45Nb alloy showed no cytotoxic effect.Moreover,cells showed improved viability and adherence to the alloy surface after the laser irradiation treatment.The highest average cell viability of 115.37%was attained for the alloy laser-irradiated with 15 mJ.Results showed that the laser surface modification can be successfully utilized to significantly improve alloy performance in a biological environment.

基于NB-IoT的公路路面状态感知系统设计

针对传输距离远、设备接入点数量大、组网复杂等公路路况监测现状,横向比较了几种常见的LPWAN低功耗广域网技术;针对公路路面状态采集需人工巡查、铺设成本高、功能单一等问题,采用终端感知-通信控制-数据处理-应用表现4层系统设计架构,充分发挥NB-IoT广覆盖、高速率、低功耗、低成本、大链接等特点,详细设计了基于NB-IoT的公路路面状态感知系统,并在实验过程中实时采集和处理了公路的路况信息、气象信息和突发事件信息,以期提高民众出行的安全系数和公路运营效率。

Haemocompatibility of Ti-3Zr-2Sn-3Mo-25Nb biomedical alloy with surface heparinization using electrostatic self assembly technology

The haemocompatibility of Ti-3Zr-2Sn-3Mo-25Nb biomedical alloy was studied after surface heparinization. A layer of sol-gel TiO2 films was applied on the alloy samples followed by active treatment in the bio-functionalized solution for introducing the OH- and groups, and then the heparin was immobilized on the active TiO2 films through the electrostatic self assembly technology. It is shown that the heparinized films are mainly composed of anatase and rutile with smooth and dense surface. In vitro blood compatibility was evaluated by haemolysis test, clotting time and platelet adhesion behavior tests. The results show that the haemocompatibility of the alloy could be significantly improved by surface heparinization.

Nb(110)表面氧原子覆盖度对氧分子解离的影响(英文)

用基于密度泛函理论的第一性原理方法研究了Nb(110)表面氧原子覆盖度分别为0.25、0.50、0.75和1.00单层时对氧分子解离的影响.结果表明,在氧原子覆盖度不大于0.50单层时,由于氧分子和表面铌原子的较强相互作用,使它们能够自发解离.然而在氧原子覆盖度为0.75单层时,氧分子只能够在未占据的洞位附近解离,同时发生严重的晶格畸变.在形成一个氧原子单层后(1.00单层),氧分子只能弱吸附在Nb(100)表面上,此时氧原子向内扩散成为氧分子继续解离的速率决定步骤.这些结果从理论上解释了在形成一个氧原子单层后,Nb(110)表面氧分子吸收速率迅速下降的原因.

{110}_(cub)切型Pb(Mg_(1/3)Nb_(2/3))O_3-PbTiO_3单晶铁电相变的研究

测试了PMNT68/32{110}cub切型单晶的介电、压电性能和电滞回线,发现单晶铁电性能与所施加的极化电场及单晶中PbTiO3含量的变化密切相关.研究结果表明,相结构的变化是引起铁电性能变化的主要原因,即在<110>取向施加电场诱导出来的正交相是本征亚稳的,它的稳定性不仅取决于所施加的极化电场大小,而且与单晶中PbTiO3含量的变化密切相关.

Nb对H13钢高温摩擦磨损性能的影响

在不同温度下,采用高温摩擦磨损试验机对不同Nb含量的H13热作模具钢进行了摩擦磨损试验,利用扫描电镜(SEM)、显微硬度计、白光干涉仪、背散射电子衍射和能谱仪等研究了试验钢的磨损表面及截面形貌和硬度,并分析了Nb含量对试验钢高温磨损性能及磨损机制的影响。结果表明:相同试验温度下,随Nb含量增加,试验钢的摩擦系数降低,在500℃时达到最低值;随Nb含量的增加,试验钢磨损率逐渐降低,耐磨性逐渐提高。Nb的加入对试验钢表面软化层的硬度下降有一定抑制作用,对氧化层的支撑作用增强,氧化层剥落机率降低,耐磨性提高。不同Nb含量的H13钢的磨损机理主要是氧化磨损。

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.

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.

In-situ decoration of metallic Bi on BiOBr with exposed(110)facets and surface oxygen vacancy for enhanced solar light photocatalytic degradation of gaseous n-hexane

Photocatalytic degradation of gaseous pollutants on Bi-based semiconductors under solar lightirradiation has attracted significant attention.However,their application in gaseous straight-chainalkane purification is still rare.Here,a series of Bi/BiOBr composites were solvothermally synthe-sized and applied in solar-light-driven photocatalytic degradation of gaseous n-hexane.The charac-terization results revealed that both increasing number of functional groups of alcohol solvent(from methanol and ethylene glycol to glycerol)and solvothermal temperature(from 160 and 180to 200℃)facilitated the in-situ formation of metallic Bi nanospheres on BiOBr nanoplates withexposed(110)facets.Meanwhile,chemical bonding between Bi and BiOBr was observed on theseexposed facets that resulted in the formation of surface oxygen vacancy.Furthermore,the synergis-tic effect of optimum surface oxygen vacancy on exposed(110)facets led to a high visible light re-sponse,narrow band gap,great photocurrent,low recombination rate of the charge carriers,andstrong·O2-and h*formation,all of which resulted in the highest removal efficiency of 97.4%within120 min of 15 ppmv of n-hexane on Bi/BiOBr.Our findings efficiently broaden the application ofBi-based photocatalysis technology in the purification of gaseous straight-chain pollutants emittedby the petrochemical industry.

First-principles study of TiC(110) surface

The structural and electronic properties of TiC（110） surfaces are calculated using the first-principles total-energy plane-wave pseudopotential method based on density functional theory. The calculated results of structural relaxation and surface energy for TiC（110） slab indicate that slab with 7 layers shows bulk-like characteristic interiors, and the changes of slab occur on the outmost three layers, which shows that the relaxation only influences the top three layers. Meanwhile, the strong Ti—C covalent bonding can be found in the distribution of charge density on the （100） plane. The interlayer Ti—C chemical bonds are reinforced and the outermost interlayer distance is reduced as a result of the charge depletion in the vacuum and the charge accumulations in the interlayer region between the first and second layers. The surface energy of TiC（110） is calculated to be 3.53 J/m2.

基于NB-IoT的城市公园水环境在线监测与治理研究

在现代智慧城市建设的进程中,城市水环境在线监测与治理是非常重要的一环。针对传统监测与清理方法的局限性,基于NB-IoT的应用优势,提出了基于NB-IoT的城市公园水环境在线监测与治理方案。该方案将传感器节点与NB-IoT网络连接,实现了对关键参数如水质和溶解氧等的实时监测;运用配备感知技术和自主导航系统的水面垃圾清理机器人,实现对城市公园水环境的自动监测和水体表面垃圾的清理;此外,利用云计算和大数据分析技术,对监测数据进行处理和分析,使决策者和管理人员能够实时获取和分析水环境信息。通过结合基于NB-IoT的在线监测系统,可以实现数据共享和协同工作,提高治理效率和水环境保护能力。

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.

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.

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.

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_X 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_X simultaneously during the deposition.

First-Principles Study of Pd Single-Atom Catalysis to Hydrogen Desorption Reactions on MgH2（110） Surface

MgH2 is a promising and popular hydrogen storage material.In this work,the hydrogen desorption reactions of a single Pd atom adsorbed MgH2(110)surface are investigated by using first-principles density functional theory calculations.We find that a single Pd atom adsorbed on the MgH2(110)surface can significantly lower the energy barrier of the hydrogen desorption reactions from 1.802 eV for pure MgH2(110)surface to 1.154 eV for Pd adsorbed MgH2(110)surface,indicating a strong Pd single-atom catalytic effect on the hydrogen desorption reactions.Furthermore,the Pd single-atom catalysis significantly reduces the hydrogen desorption temperature from 573K to 367K,which makes the hydrogen desorption reactions occur more easily and quickly on the MgH2(110)surface.We also discuss the microscopic process of the hydrogen desorption reactions through the reverse process of hydrogen spillover mechanism on the MgH2(110)surface.This study shows that Pd/MgH2 thin films can be used as good hydrogen storage materials in future experiments.

Effects of Surface Defects on Adsorption of CO and Methyl Groups on Rutile TiO_(2)(110)

The interaction of reactants with catalysts has always been an important subject for catalytic reactions.As a promising catalyst with versatile applications,titania has been intensively studied for decades.In this work we have investigated the role of bridge bonded oxygen vacancy(O_(v))in methyl groups and carbon monoxide(CO)adsorption on rutile TiO_(2)(110)(R-TiO_(2)(110))with the temperature programmed desorption technique.The results show a clear different tendency of the desorption of methyl groups adsorbed on bridge bonded oxygen(O_(b)),and CO molecules on the five coordinate Ti^(4+)sites(Ti_(5c))as the Ovconcentration changes,suggesting that the surface defects may have crucial influence on the absorption of species on different sites of R-TiO_(2)(110).