Theoretical prediction of structure,electronic and optical properties of VH2 hydrogen storage material

The vanadium hydrides have better hydrogen storage capacity in comparison to the other metal hydrides. Although the structure of VH₂ hydride has been reported, the structural stability, electronic and optical properties of VH₂ hydride are unclear. To solve these problems, we apply the first-principles method to study the structural stability, electronic and optical properties of VH₂ hydrides. Similar to the metal dihydrides, four possible VH₂ hydrides such as the cubic (Fm-3m), tetragonal (I4/mmm), tetragonal (P4₂/mnm) and orthorhombic (Pnma) are designed. The result shows that the cubic VH₂ hydride is a thermodynamic and dynamical stability. In particular, the tetragonal (I4/mmm) and the orthorhombic (Pnma) VH₂ hydrides are firstly predicted. It is found that these VH₂ hydrides show metallic behavior. The electronic interaction of V (d-state)-H (s-state) is beneficial to improve the hydrogen storage in VH₂ hydride. In addition, the formation of V–H bond can improve the structural stability of VH₂ hydride. Based on the analysis of optical properties, it is found that all VH₂ hydrides show the ultraviolet response. Compared to the tetragonal and orthorhombic VH₂ hydrides, the cubic VH₂ hydride has better storage optical properties. Therefore, we believe that the VH₂ hydride is a promising hydrogen storage material.     

Designing optical glasses by machine learning coupled with a genetic algorithm

Engineering new glass compositions have experienced a sturdy tendency to move forward from (educated) trial-and-error to data- and simulation-driven strategies. In this work, we developed a computer program that combines data-driven predictive models (in this case, neural networks) with a genetic algorithm to design glass compositions with desired combinations of properties. First, we induced predictive models for the glass transition temperature (T_g) using a dataset of 45,302 compositions with 39 different chemical elements, and for the refractive index (n_d) using a dataset of 41,225 compositions with 38 different chemical elements. Then, we searched for relevant glass compositions using a genetic algorithm informed by a design trend of glasses having high n_d (1.7 or more) and low T_g (500 °C or less). Two candidate compositions suggested by the combined algorithms were selected and produced in the laboratory. These compositions are significantly different from those in the datasets used to induce the predictive models, showing that the used method is indeed capable of exploration. Both glasses met the constraints of the work, which supports the proposed framework. Therefore, this new tool can be immediately used for accelerating the design of new glasses. These results are a stepping stone in the pathway of machine learning-guided design of novel glasses.     

Structural,optical, and electrical properties of tin iodide-based vacancy-ordered-double perovskites synthesized via mechanochemical reaction

Over the recent past, lead-based halide perovskite materials have drawn significant attention due to their excellent optical and electrical properties for solar cells and optoelectronics applications. However, the toxicity of lead elements and instability under ambient conditions leads to develop alternative compositions. Herein, we report a novel mechanochemical synthesis of tin iodide-based double perovskites (A₂SnI₆; A = Rb⁺, Cs⁺, methylammonium, and formamidinium), and their structural, optical, and electrical properties are investigated. Importantly, we found that the hydrogen iodide (HI) addition during the ball-milling process minimizes secondary phase formation in the synthesized A₂SnI₆ powders. The effects of HI addition and the A-site substitution are investigated with respect to the lattice parameters, optical bandgaps, and electrical properties of the synthesized perovskite materials. Our results demonstrate essential information to improve the understanding of halide perovskite materials and develop efficient lead-free perovskite photoelectric devices.     

Determination of optical and structural properties of lithium silicate ceramics with different ratios of Sm doped

In this study, the synthesis and luminescence characterization of Samarium (Sm³⁺) doped lithium metasilicate (Li₂SiO₃) phosphor ceramic were investigated. It was presented and discussed the results obtained on the luminescence and other optical studies such as X-ray diffraction (XRD), optical absorption and luminescence properties of Li₂SiO₃:Sm³⁺ phosphor ceramic. The Li₂SiO₃ compound was shown a characteristic phase in XRD. The doping in the lithium compound was not having a significant effect on the basic crystal structure of the material. The maximum photoluminescence (PL) emission for Sm³⁺ doped Li₂SiO₃ was observed at 554, 583, 641, 725 nm and bore resemblance to the visible region of the spectrum. The glow curves of all synthesized materials have a complex peak structure after being irradiated with a ⁹⁰Sr–⁹⁰Y beta source. In addition, the peak between 400 and 600 nm was seen in the radioluminescence (RL) spectrum because of a wide peak thought to be caused by silicate.     

Influence of Al3+ doping for V5+ on the structural,optical, thermal and electrical properties of V2-xAlxO5-δ (x=0–0.20) ceramics

This paper reports an investigation on the structure-properties correlation of trivalent metal oxide (Al₂O₃)-doped V₂O₅ ceramics synthesized by the melt-quench technique. XRD patterns confirmed a single orthorhombic V₂O₅ phase formation with increasing strain on the doping of Al₂O₃ in place of V₂O₅ in the samples estimated by Williamson-Hall analysis. FTIR and Raman investigations revealed a structural change as [VO₅] polyhedra converts into [VO₄] polyhedra on the doping of Al₂O₃ into V₂O₅. The optical band gap was found in a wide semiconductor range as confirmed by UV–visible spectroscopy analysis. The thermal and conductivity behavior of the prepared samples were studied using thermal gravimetric analysis (TGA) and impedance analyzer, respectively. All the prepared ceramics exhibit good DC conductivity (0.22–0.36 Sm^-1) at 400 ?C. These materials can be considered for intermediate temperature solid oxide fuel cell (IT-SOFC)/battery applications due to their good conductivity and good thermal stability.     

Spray pressure variation effect on the properties of CdS thin films for photodetector applications

Herein, we report the photosensing property of CdS thin films. CdS thin films were coated onto glass substrates via a spray pyrolysis method using different spray pressures. Prepared films were characterized using X-ray diffraction (XRD), scanning electron microscopy (SEM), and optical and photoluminescence spectroscopy. XRD analysis demonstrated the growth of crystalline CdS films with crystallite sizes varying from 26 to 29 nm depending on the pressure. The SEM and EDAX analyses revealed nearly-stoichiometric CdS films with smooth surfaces and slight variation in grain morphology due to pressure changes. Optical measurements showed a direct bandgap varying from 2.37 eV to 2.42 eV due to pressure changes. A photodetector was also fabricated using the grown CdS films; the fabricated photodetector exhibited good performance depending on the spray pressure. A spray pressure of 1.5 GPa resulted in high photoresponsivity and external quantum efficiency.     

On optical flow techniques applied to breaking surges

Surface wave breaking is a challenging two-phase flow process which plays an important role in numerous physical processes. A highly-turbulent unsteady breaking surge was investigated experimentally in a large facility, and substantial aeration occurred in the roller. The application of three optical flow techniques (Lucas-Kanade, Horn-Schunck and Farnback) to the air-water region was tested. The results indicated that the Farnback technique provided most accurate results, although some misleading results could be obtained near the air-water boundaries of the roller. The bore generation by a rapid gate closure showed a highly-unsteady complicated velocity field, with substantial free-surface deformations, wave breaking and formation of large coherent structures before the surge detached from the gate. Further upstream, the surge propagated as a hydraulic jump in translation and the data showed a marked shear region with a recirculation zone above, showing air-water flow features comparable to stationary hydraulic jumps. The upper and lower bounds of air-water flow region yielded data implying an air-to-water velocity ratio about 4–5 for a Froude number Fr₁ = 2.1.     

Residual strain in cadmium telluride/gallium arsenide (001) heterostructures as a function of temperature

Optical studies of residual strain in cadmium telluride (CdTe) films grown using molecular beam epitaxy on gallium arsenide (GaAs) substrate have been performed using photoreflectance techniques. Measurements have been conducted to determine the fundamental transition energy, heavy-hole and light-hole transition energy critical-point parameters in a range of temperatures between 12 and 300 K. There are problems inherent in the fabrication of optoelectronic devices using high-quality CdTe films, due to strain effects resulting from both the lattice mismatch (CdTe: 14.6%) and the thermal expansion coefficient difference. The CdTe film exhibits compressive stress causing valence-band splitting for light and heavy holes. We have used different models to fit the obtained experimental data and, although the critical thickness for the CdTe has been surpassed, the strain due to the lattice mismatch is still significant. However, the strain due to the thermal expansion is dominant. We have found that the fundamental transition energy, E₀, is affected by the compressive strain and the characteristic values are smaller than those reported. In addition, the total strain is compressive for the full measured range, since the strain due to the lattice mismatch is one order of magnitude higher than that calculated from the thermal expansion.     

Damage identification in concrete using impact non-linear reverberation spectroscopy

High amplitude non-linear acoustic methods have shown potential for the identification of micro damage in brittle materials such as concrete. Commonly, these methods evaluate a non-linearity parameter from the relative change in frequency and attenuation with strain amplitude. Here, a novel attenuation model is introduced to describe the free reverberation from a standard impact resonance frequency test, together with an algorithm for estimating the unknown model coefficients. The non-linear variation can hereby by analyzed over a wider dynamic range as compared to conventional methods. The experimental measurement is simple and fully compatible with the standardized free-free linear impact frequency test.     

Characterization of sea water ageing effects on mechanical properties of carbon/epoxy composites for tidal turbine blades

In recent years, many tidal turbine projects have been developed using composites blades. Tidal turbine blades are subject to ocean forces and sea water aggressions, and the reliability of these components is crucial to the profitability of ocean energy recovery systems. The majority of tidal turbine developers have preferred carbon/epoxy blades, so there is a need to understand how prolonged immersion in the ocean affects these composites. In this study the long term behaviour of different carbon/epoxy composites has been studied using accelerated ageing tests. A significant reduction of composite strengths has been observed after saturation of water in the material. For longer immersions only small further changes in these properties occur. No significant changes have been observed for moduli nor for composite toughness. The effect of sea water ageing on damage thresholds and kinetics has been studied and modelled. After saturation, the damage threshold is modified while kinetics of damage development remain the same.