金刚石膜的计算机虚拟制备技术中的分子动力学模拟

综述了近年来金刚石薄膜形成过程的分子动力学（Molecular Dynamics，简称MD）模拟研究，详细地阐述了原子间相互作用势的选取，总结了不同沉积条件下MD的计算模型和几种典型情况下的模拟结果。研究表明：在原子尺度上，MD方法能较全面地提供有关膜生长的信息，对进一步了解金刚石膜形成的微观机制以及为细观层次仿真提供基本信息均具有重要意义。     

The Synthesis of Sulfated Titanium Oxide Nanotubes

TiO₂ nanotubes can be prepared in gram quantities by treating anatase TiO₂ powder with concentrated NaOH solution. These TiO₂ nanotubes acquired strong acidity after being impregnated with sulfuric acid solution and calcined at 300 °C. The anatase TiO₂ powder used to prepare the nanotube did not catalyze the esterification between cyclohexanol and acetic acid, while sulfated TiO₂ nanotubes were very reactive toward the esterification reaction.     

Growth Stresses in the Oxide Scales on TiAl Alloys at 800 and 900°C

In the oxidation of TiAl alloys, the role of scale-growth stresses formed during oxidation has, thus far, been unknown. In the present paper the oxide-growth stresses were investigated by the deflection-test method in monofacial oxidation (DTMO) accompanied by acoustic-emission measurements. On unmodified surfaces the growth stresses are compressive and reach levels of around –100 MPa. At the same time, significant acoustic emission occurs indicating that even under isothermal conditions, stresses are relieved by a scale-cracking mechanism. For oxide scales on TiAl surfaces, which had been ion implanted with chlorine before oxidation, a very thin protective alumina layer is formed which, however, develops growth stresses in the range of several GPa, accompanied by intensive acoustic emission. In all stress–time curves, a dynamic situation is observed. This consists of phases of stress relief by scale microcracking and phases of stresses increase due to crack healing and further oxide growth. As a result, the level of stress as a function of oxidation time, is characterized by an oscillating course.     

Preparation and photochromism of nanocomposite thin film based on polyoxometalate and polyethyleneglycol

A photochromic nanocomposite based on Keggin structure phosphomolybdic acid (PMoA) well dispersed in polyethyleneglycol (PEG) was fabricated. TEM image showed that PMoA nanoparticles with narrow size distribution were finely dispersed in polymer matrix. FT-IR results showed that the Keggin geometry of polyoxometalates was still preserved inside the composites and strong coulombic interaction was built between PMoA and polymer matrix. Under UV irradiation, the film was reduced photochemically to yield a blue species, which was in accordance with a charge-transfer mechanism.     

Corner flow in free liquid films

A lubrication-flow model for a free film in a corner is presented. The model, written in the hyperbolic coordinate system ξ = x ² −y ², η = 2xy, applies to films that are thin in the η-direction. The lubrication approximation yields two coupled evolution equations for the film thickness and the velocity field which, to lowest order, describes plug flow in the hyperbolic coordinates. A free film in a corner evolving under surface tension and gravity is investigated. The rate of thinning of a free film is compared to that of a film evolving over a solid substrate. Viscous shear and normal stresses are both captured in the model and are computed for the entire flow domain. It is shown that normal stress dominates over shear stress in the far field, while shear stress dominates close to the corner. This revised version was published online in October 2005 with corrected page numbers.     

熔融碳酸盐燃料电池阴极材料的导电性

通过交流阻抗方法研究了熔融碳酸盐燃料电池阴极材料锂镍氧化物、锂钴氧化物和锂铁氧化物的导电性能。结果表明:锂镍氧化物电极的导电性最好,锂钴氧化物电极的导电性次之,锂铁氧化物电极的导电性最差;它们的导电性都随着温度的升高而按指数规律增加;在合成锂钴氧化物(或锂铁氧化物)的过程中,使Li2CO3轻微过量,可以提高锂钴氧化物(或锂铁氧化物)电极的导电性,而且在同一温度下,随着nLi∶nCo(或nLi∶nFe,摩尔比)值的增大,锂钴氧化物(或锂铁氧化物)电极的导电性显著增加。     

Relating catalyst structure and composition to the water–gas shift activity of Cu–Zn-based mixed-oxide catalysts

In order to investigate the effect of cerium oxide on Cu–Zn-based mixed-oxide catalysts four catalyst samples were characterized by means of XRD, in situ XANES and thermogravimetric analysis. The activity of the catalyst samples was tested for the forward water–gas shift reaction. Cerium oxide was found to increase the crystallinity of the ZnO phase indicating a segregation of the Cu and ZnO phases. The TOF of the water–gas shift reaction based on chemisorption data was found to be independent of composition and preparation conditions of the four catalyst samples. In contrast, the catalyst stability depends on composition and preparation conditions. Cerium oxide impregnated before calcination of the hydrotalcite-based Cu–Zn precursors leads to a more stable water–gas shift catalyst.     

Optical switching properties of RCo2-type alloy thin films by electrochemical hydrogenation

The switchable optical properties of Pd-protected RCo₂-type Ho_0.6Mm_0.4Co₂ alloy thin films have been investigated in a KOH electrolyte. The reversible optical switching has been carried out simultaneously by measuring transmitted light through the thin film during electrochemical charging–discharging of hydrogen. The dependence of switching speed and cyclic durability of the film on the charging and discharging current density as well as concentration of KOH electrolyte has been studied. In addition, cyclic voltammetric measurements have been performed to examine the hydride formation and decomposition reactions.     

Effects of compressive and tensile stress on the growth mode of epitaxial oxide films

Oxide films were deposited on different substrates by laser molecular beam epitaxy. Reflection high-energy electron diffraction was performed to in situ investigate the change of growth mode and the lattice relaxation during the growth. An asymmetrical phenomenon was found in the two kinds of strain states, compressive stress and tensile stress of heterostructures with different lattice mismatch. In the case of BaTiO₃/SrTiO₃ (2.2%), 2D layer-by-layer growth mode without lattice relaxation can be maintained for a longer period for BTO films on STO with compressive stress, comparing to STO films on BTO with tensile stress. When MgO films were deposited on SrTiO₃ with a large mismatch of 7.8%, compressive stress leads to rapid lattice relaxation with a very thin wet layer, and 3D strained island were observed. As a comparison, SrTiO₃ films on MgO with tensile stress were configured. No RHEED patterns can be observed duo to a large tensile stress.