Structural and optoelectronic properties of Mg substituted ZTe (Z=Zn,Cd and Hg)

Wide band gap semiconductor alloys, Mg_xZ_1−xTe (Z=Zn, Cd and Hg), are investigated over a full range of Mg compositions (0≤x≤1) using density functional theory (DFT). The variation in the lattice constant of Mg_xZ_1−xTe is linear with the composition x, and all these alloys obey Vegrd's law. The CdTe (6.50 Å) and MgTe (6.44 Å) are lattice matched compounds, therefore the lattice constant of MgCdTe decreases slightly with the concentration x, whereas the lattice constant also decreases for MgHgTe but increases for MgZnTe. It is due to the fact that Mg has larger size than Zn and smaller size than Cd and Hg. The band gap of these compounds are calculated using the modified Becke–Johnson (mBJ) exchange potential as LDA and GGA are not effective in producing the experimental band gap of a strongly correlated electron system. The calculated band gaps of these compounds cover the range 0–3.5 eV and are consistent with the experimental band gaps. The band gaps exhibit nonlinear behavior or bowing effect with the change in concentration. The frequency dependent optical properties like dielectric functions, and indices of refraction of these ternary systems are also calculated and discussed.     

Growth process of TiC clusters from Ti nanoparticles with evaporated carbon layer

Titanium carbide formation by the solid–solid reaction on the surface of Ti nanoparticles was studied in situ using a high-resolution transmission electron microscope with a heating stage. The cross-sectional image of the Ti surface was clearly observed. Vacuum-deposited carbon covered the whole the surface of Ti nanoparticles in spite of the partly evaporation on the nanoparticle surface. The diffusion of the carbon atoms inside the Ti nanoparticles depended on the size of the nanoparticles. When the Ti nanoparticle diameter was less than 30 nm, carbon atoms diffused into the Ti nanoparticle and formed TiC. The superstructure of the Ti nanoparticles was observed, which revealed the growth process of TiC to be the diffusion of carbon atoms. For Ti nanoparticles with diameter larger than 30 nm it was observed that diffusion of Ti atoms into the carbon layer was dominant, which resulted in formation of TiC in the carbon layer at the surface of Ti nanoparticles.     

Improved performance of TiO2 electrodes coated with NiO by magnetron sputtering for dye-sensitized solar cells

TiO₂ electrodes are coated with NiO by DC magnetron sputtering, and their structural, optical and electrochemical performance has been investigated. X-ray diffractometry (XRD), UV-vis spectrophotometry, scanning electron microscopy (SEM), AC impedance, and linear sweep voltammetry (LSV) are used to characterize the TiO₂/NiO electrodes. Their performance is evaluated with a computer controlled electrochemical workstation in combination with three conventional electrodes. The experimental results indicate that the surface modification of TiO₂ electrodes with sputtered NiO reduces trap sites on TiO₂ and improves the electrochemical performance of dye-sensitized solar cells (DSSCs). Sputtering NiO for 7 min, which is about 21 nm thick, on 6.5 μm thick TiO₂ greatly improves the DSSC parameters, and the conversion efficiency increases from 3.21 to 4.16%. Mechanisms of the influence of the NiO coating on electrochemical performance are discussed.     

重氢原子进入钛晶体中引起的晶体结构转变与电解重水过程中“过热”现象的关系

对重氢原子进入钯或钛晶体中可能引起常温核聚变的机理探讨与实验研究结果，已在文献［１］中作了报导。后来又对钛阴极材料，在使用前后进行了Ｘ射线结构分析。发现在电解过程中发生过“过热”现象的钛阴极材料的晶体结构由原来的密排六方结构转变为立方结构，而没有发生“过热”现象的钛阴极材料的晶体仍然保持电解前的密排六方结构     

Hydrogen adsorption on Mo1−xRex(110) (x=0–0.25) surfaces

The effects of adsorbed H on the Mo_1−xRe_x(110), x=0, 0.05, 0.15, and 0.25, surfaces have been investigated using low-energy electron diffraction (LEED) and high-resolution electron energy loss spectroscopy (HREELS). For the x=0.15 alloy only, a c(2×2) LEED pattern is observed at a coverage Θ0.25 ML. A (2×2) pattern is observed for H coverages around Θ0.5 ML from surfaces with x=0, 0.05, and 0.15. Both c(2×2) and (2×2) patterns are attributed to reconstruction of the substrate. At higher coverages, a (1×1) pattern is observed. For the alloy surface with x=0.25, only a (1×1) pattern is obtained for all H coverages. Two H vibrations are observed in HREELS spectra for all Re concentrations, which shift to higher energies at intermediate coverages. Both peaks exhibit an isotopic shift, confirming their assignment to hydrogen. For Re concentrations of x=0.15 and higher, a third HREELS peak appears at 50 meV as H (D) coverage approaches saturation. This peak does not shift in energy with isotopic substitution, yet cannot be explained by contamination. The intrinsic width of the loss peaks depends on the Re concentration in the surface region and becomes broader with increasing x. This broadening can be attributed to surface inhomogeneity, but may also reflect increased delocalization of the adsorbed hydrogen atom.     

Effective synthesis of carbon nanotubes via catalytic decomposition of methane: Influence of calcination temperature on metal–support interaction of Co–Mo/MgO catalyst

The present work investigated the influence of calcination temperature for bimetallic Co–Mo/MgO catalyst on the synthesis of carbon nanotubes (CNTs) via catalytic chemical vapor deposition (CCVD) of methane. The experimental results showed that variation in the catalyst calcination temperature affected carbon yield, diameter distribution and quality of the CNTs. Increasing the catalyst calcination temperature enabled Co–Mo/MgO catalysts in growing CNTs at higher yield, narrower diameter distribution and better degree of graphitization, credited to the strong metal–support interaction (MSI) formed between CoO species and MgO support. We also discovered that the catalysts of weak MSI were beneficial to the nucleation and growth of CNTs, meanwhile the catalysts with strong MSI provoked the growth of CNTs with narrow diameter distribution. The catalyst calcined at 700 °C, possessing moderate MSI, was found to be the most suitable catalyst for the growth of high quality CNTs with the diameter of 7.70±0.77 nm and the carbon yield of as high as 647.4%.     

Sonocatalytic degradation of EDTA in the presence of Ti and Ti@TiO2 nanoparticles

The sonocatalytic degradation of EDTA (C₀ = 5 10⁻³ M) in aqueous solutions was studied under 345 kHz (P_ac = 0.25 W mL⁻¹) ultrasound at 22–51 °C, Ar/20%O₂, Ar or air, and in the presence of metallic titanium (Ti⁰) or core-shell Ti@TiO₂ nanoparticles (NPs). Ti@TiO₂ NPs have been obtained using simultaneous action of hydrothermal conditions (100–214 °C, autogenic pressure P = 1.0–19.0 bar) and 20 kHz ultrasound, called sonohydrothermal (SHT) treatment, on Ti⁰ NPs in pure water. Ti⁰ is composed of quasi-spherical particles (30–150 nm) of metallic titanium coated with a metastable titanium suboxide Ti₃O. SHT treatment at 150–214 °C leads to the oxidation of Ti₃O and partial oxidation of Ti⁰ and formation of nanocrystalline shell (10–20 nm) composed of TiO₂ anatase. It was found that Ti⁰ NPs do not exhibit catalytic activity in the absence of ultrasound. Moreover, Ti⁰ NPs remain inactive under ultrasound in the absence of oxygen. However, significant acceleration of EDTA degradation was achieved during sonication in the presence of Ti⁰ NPs and Ar/20%O₂ gas mixture. Coating of Ti⁰ with TiO₂ nanocrystalline shell reduces sonocatalytic activity. Pristine TiO₂ anatase nanoparticles do not show a sonocatalytic activity in studied system. Suggested mechanism of EDTA sonocatalytic degradation involves two reaction pathways: (i) sonochemical oxidation of EDTA by OH/HO₂ radicals in solution and (ii) EDTA oxidation at the surface of Ti⁰ NPs in the presence of oxygen activated by cavitation event. Ultrasonic activation most probably occurs due to the local heating of Ti⁰/O₂ species at cavitation bubble/solution interface.     

Spectral Evidence for a 2:1 Complex Between Titanium Tetrachloride and Ethyl Benzoate

Abstract

Infrared spectra of codeposited ethyl benzoate with excess titanium tetrachloride at 80 K revealed a novel 2:1 complex, where the inorganic entity is proposed to be a dimeric, triple bridged titanium tetrachloride unit. The ester is complexed to one of the octahedral titanium units through the carbonyl group. Compared to the 2:2 complex there are ν_c=o' ν _α-C-Oand ν_Ti-O shifts of -40/-47, +4/+24 and +16/17 cm^?1, depending on which of the ¹⁸O-carbonyl or d⁵-ethyl isotopic congeners is considered.     

Effect of initial orientation on twinning in commercially pure titanium

Abstract

The effect of initial orientation on twinning micro-mechanisms during tensile deformation of commercially pure titanium has been studied using micro focus X-ray diffraction and electron back scatter diffraction (EBSD) in a scanning electron microscope. Three orientations A, B and C obtained from a rolled and annealed block of commercially pure titanium were deformed in uniaxial tension till failure and the tested specimens were characterised with regard to bulk texture, microstructure and crystal orientation mapping using EBSD. Orientation B along the transverse direction in ND-TD plane exhibits higher strength and lower strain hardening compared to orientations A and C along the rolling direction in TD-RD and ND-RD plane, respectively. This is attributed to different texture of sample B compared to samples A and C leading to dissimilar twinning micro-mechanisms and characteristic variation in nature of twinning. It is observed that limited twin nucleation and prominent lateral growth plays a dominant role in orientation B while multiple twin nucleation with significant non-Schmid behaviour is dominant for the other two orientations. It is proposed from this study that conventional factors associated with twin formation like Schmid factor play a main role in twin nucleation and propagation, however, growth or lateral thickening of the twins is explained by elastic stiffness variation across twins and their parent grains.     

Radiation effects and pulsed laser deposition of titanium by Nd:Yag laser

A study of Ti laser irradiation and thin film deposition produced by an Nd:Yag pulsed laser is presented. The laser pulse, 9?ns width, has a power density of the order of 10¹⁰?W/cm². The titanium etching rate is of the order of 1?µg/pulse, it increases with the laser fluence and shows a threshold value at about 30?J/cm² laser fluence. The angular distribution of ejected atoms (neutrals and ions) is peaked along the normal of the target surface. At high fluence, the fractional ionization of the plasma produced by the laser is of the order of 10%. Time-of-flight measurements demonstrate that the titanium ions, at high laser fluence, may reach kinetic energies of about 1?keV. Obtained results can be employed to produce energetic titanium ions, to produce coverage of thin films of titanium and to realize high adherent titanium-substrate interfaces. The obtained results can be employed to produce energetic titanium ions, to produce a coverage of thin titanium films on polymers, and to realize highly adherent titanium–substrate interfaces.