Surface free energies of electroless Ni–P based composite coatings

Surface free energy of a solid surface gives a direct measure of intermolecular interactions at interfaces and has a strong influence on adsorption and adhesion behaviour. However few data are available for the surface free energies of electroless Ni–P based composition coatings. In this paper, the electroless Ni–P, Ni–P-surfactant, Ni–Cu–P, Ni–P–PTFE and Ni–Cu–P–PTFE composite coatings were prepared under various coating conditions. The chemical compositions, surface morphology and thickness of the coatings were measured using an energy dispersive X-ray microanalysis (EDX), a scanning electron microscope (SEM) and a digital micrometer respectively. The contact angles of water, diiodomethane and ethylene glycol on the coatings were measured automatically using dataphysics OCA-20 contact angle analyser. The surface free energy of the coatings and their components (e.g. dispersion, polar or acid/base portions) were calculated using various methods. The experimental results showed that the incorporation of surfactant or PTFE particles into Ni–P matrixes has a significant influence on the surface free energy of the coatings, while the incorporation of copper into Ni–P matrixes has no significant influence on the surface free energy of the coatings.     

Molecular dynamics study of thermal stress and heat propagation in tungsten under thermal shock

Using molecular dynamics （MD） simulation, we study the thermal shock behavior of tungsten （W）, which has been used for the plasma facing material （PFM） of tokamaks. The thermo-elastic stress wave, corresponding to the collective displacement of atoms, is analyzed with the Lagrangian atomic stress method, of which the reliability is also analyzed. The stress wave velocity corresponds to the speed of sound in the material, which is not dependent on the thermal shock energy. The peak pressure of a normal stress wave increases with the increase of thermal shock energy. We analyze the temperature evolution of the thermal shock region according to the Fourier transformation. It can be seen that the “obvious” velocity of heat propagation is less than the velocity of the stress wave; further, that the thermo-elastic stress wave may contribute little to the transport of kinetic energy. The heat propagation can be described properly by the heat conduction equation. These results may be useful for understanding the process of the thermal shock of tungsten.     

Open critical area model and extraction algorithm based on the net flow-axis

In the integrated circuit manufacturing process, the critical area extraction is a bottleneck to the layout optimization and the integrated circuit yield estimation. In this paper, we study the problem that the missing material defects may result in the open circuit fault. Combining the mathematical morphology theory, we present a new computation model and a novel extraction algorithm for the open critical area based on the net flow-axis. Firstly, we find the net flow-axis for different nets. Then, the net flow-edges based on the net flow-axis are obtained. Finally, we can extract the open critical area by the mathematical morphology. Compared with the existing methods, the nets need not to divide into the horizontal nets and the vertical nets, and the experimental results show that our model and algorithm can accurately extract the size of the open critical area and obtain the location information of the open circuit critical area.     

Quadratic nonlinear response to 1.56-μm continuous wave laser in semi-insulating GaAs

The nonlinear photoresponse to a 1.56μm infrared continuous wave laser in semi-insulating （SI） galliu- marsenide （GaAs） is examined. The double-frequency absorption （DFA） is responsible for the nonlinear photoresponse based on the quadratic dependence of the photocurrent separately on the coupled optical power and bias voltage. The electric field-induced DFA remarkably affects the native DFA in SI GaAs. The surface electric field or the surface band-bending of SI GaAs significantly affects the magnitude variation of the Dhotocurrent and dark current     

Emission enhancement in Er^3＋/Pr^3＋-codoped germanate glasses and their use as a 2.7-μm laser material

Emission enhancement at 2.7 μm is observed in Er^3＋/Pr^3＋--codoped germanate glasses when pumped by a 980-nm laser diode. Significant reductions in 1.5-μm emission and upeonversion intensity indicate efficient energy transfer between Er^3＋ and Pr^3＋; the energy transfer efficiency is as high as 77.4%. The mechanisms of energy transfer are discussed in detail. The calculated emission cross-section of Er^3＋/Pr^3＋- codoped germanate glass is 8.44× 10 ^-21 cm^2, which suggests that Er^3＋/Pr^3＋-codoped germanate glass can be used to achieve efficient 2.7-μm emission.     

Enhanced NIR emission in Ce^3＋/Er^3＋-doped YAG induced by Bi^3＋ doping

Ce^3＋/Er^3＋/Bi^3＋ triply-doped yttrium aluminum garnet （YAG） is synthesized using co-precipitation method. The Bi^3＋ concentration-dependent near-infrared （NIR） emission behavior is systemically in- vestigated. The NIR emission of Er^3＋ ions at 1531 nm is enhanced threefold by the addition of 7 mol% Bi^3＋. Bi^3＋doping results in the formation of exciton in YAG and the variation in the local environment of the doped rare-earth ions. The enhancement in NIR luminescence is ascribed to the combined effects of the sensitization of exciton→Ce^3＋ →Er^3＋ and the Bi^3＋ doping-induced adjustment of the local environment for Ce^3＋ and Er^3＋ ions.     

二甲基亚锗基锗烯与乙醛生成螺锗杂环化合物反应机理的密度泛函理论研究

用B3LYP/6-31G*方法研究了单重态二甲基亚锗基锗烯(Me₂Ge=Ge:)与乙醛环加成反应的反应机理,根据该反应的势能面可以预言,该反应有一条主反应通道. 该反应所呈现的反应规律为：两反应物通过[2+2]环加成反应首先生成了一锗杂四元环锗烯,由于该锗杂四元环锗烯中Ge:原子的4p空轨道与乙醛的?轨道形成了π→p授受键,从而使锗杂四元环锗烯进一步与乙醛结合生成了一中间体. 由于该中间体中的Ge:原子在过渡态之后发生了sp³杂化,从而使该中间体经过渡态异构化为了一螺锗杂环化合物. 该研究结果从理论上揭示了单重态二甲基亚锗基锗烯(Me₂Ge=Ge:)与乙醛环加成反应的反应机制,奠定了亚锗基锗烯(H₂Ge=Ge:)及其衍生物(X₂Ge=Ge:, X=H, Me, F, Cl, Br, Ph, Ar?)与非对称性π键化合物环加成反应的理论基础.     

六氟偏磷酸锂的热分解动力

采用在线耦合TGA-FTIR技术,分别研究了非等温和等温两种条件下六氟磷酸锂(LiPF₆)的热分解动力学和其气态产物. 结果表明LiPF₆分解反应为单步反应,其产物为固态LiF和气态PF₅. 在两种条件下,LiPF₆分解动力学均遵循基于柱坐标对称的二维相界面移动模型. LiPF₆分解活化能为104 kJ/mol(非等温)和92 kJ/mol(等温).     

环式M(SO2)(M=Zn, Cd)分子及其阴离子的基质隔离红外光谱和密度泛函理论计算

激光溅射锌和镉原子与SO₂分子反应的低温基质隔离红外光谱实验表明,在氩和氖的惰性基质中,形成了环式M(SO₂)分子及其阴离子M(SO₂)^- (M=Zn, Cd)．相关同位素(³⁴SO₂和S¹⁸O₂)替代实验及密度泛函理论计算均证实了这一结果．此外,自然电荷布居分析表明电子从金属锌和镉的s轨道转移到了SO₂配体上形成了M⁺(SO₂)^-“离子对”复合物,且该分子中的Zn-O键以及Cd-O键均表现出强的极化共价性．而Hg原子在与SO₂反应中所表现出来的惰性可由其较强的相对论效应所致的6s价电子层收缩与高电离电位得以解     

Temporal behavior of low-amplitude dark spatial solitons in two-photon centrosymmetric photorefractive media

We investigate the temporal behavior of low-amplitude dark spatial solitons in biased centrosymmetric crystals with two-photon photorefractive effects. The expressions of time-dependent space-charge field and dynamical evolution equation are derived. The temporal behaviors of the intensity profiles and the intensity full width at half maximum (FWHM) of dark solitons are investigated by numerical method. The results indicate that a broad soliton is generated at the beginning, and as time evolves, the intensity width of solitons decrease monotonously to a minimum value toward steady state. Within the same propagation time, the higher the ratio of soliton peak intensity to the dark irradiation intensity is, the shorter the FWHM of dark solitons is.