Optimized hydrogen positions for aluminium and iron containing hydroxide minerals

The structures of a number of hydroxide and oxyhydroxide minerals have previously been reported without the hydrogen positions explicitly defined. Here we use two atomic scale computer simulation techniques, one based on classical ionic potentials, the other on density functional theory (DFT), to predict these positions. The aim is not only to provide data that can be used as the basis for future experimental structure optimizations but also model parameters that can be used to predict complex hydroxide structures. The efficacy of the approach is demonstrated through the comparison of predicted and experimental data for minerals whose hydrogen positions are known.     

Electrical characterization of carbon nanotube Y-junctions: a foundation for new nanoelectronics

A review on the syntheses and electrical characterization of Y-shaped multi-walled carbon nanotube morphologies is presented. Modified thermal CVD processes, using Ti precursors, are used to grow Y-junctions of different geometries and distribution of catalyst particles. It has been established that novel electrical switching behavior is feasible, where any one of the three branches of the Y-junction can be used for modulating the electrical current flow through the other two branches. Current blocking behavior, leading to perfect rectification, is seen which could be related to the interplay of the carrier lifetime and the transit time. The overall goal is to investigate the possibility of obtaining novel functionality at the nanoscale, which can lead to new device paradigms.     

On the non-destructive detection of fatigue damage in industrial aluminium alloys by positron annihilation

The average positron lifetime has been determined non-destructively and in-situ during fully symmetric push-pull fatigue experiments in the bulk material of the aluminium alloys 2024 T3 and 7075 T6 using a servo-hydraulic fatigue testing system equipped with a mobile positron beam produced by a ⁷²Se/⁷²As generator (initial activity of ≈ 0.9 MBq; average positron penetration depth ≥1 mm). Contrary to earlier investigations on stainless steel using the same experimental approach, no variation of the average positron lifetime could be observed during fatigue and neither early nor late stages of fatigue damage could be revealed. It is concluded that fatigue induced changes of the defect spectra in technologically relevant aluminium alloys are masked for the present method by saturation trapping in precipitates. A sufficiently high increase of the dislocation density and the creation of vacancy clusters must be confined to the vicinity of propagating fatigue cracks or the fatal fatigue crack. Therefore the zone with sufficient detectable fatigue damage has not enough statistical weight to modify the average positron lifetime of the aluminium alloy bulk material.     

Critical slowing down in lead magnesium niobate–zirconate ceramic

Dielectric relaxation behaviour of (1 − x)PMN − xPZ, for x = 0.10, 0.30 and 0.40 have been studied. The nature of relaxational behaviour was found to change with PZ concentration. A crossover from a static freezing to critical slowing down like behaviour is observed with increase in Zr⁴⁺ concentration. We have used Glazounov and Tangastev criterion to distinguish freezing and critical slowing down like behaviour.     

Probing the thermal decomposition process of layered double hydroxides through in situ <Superscript>57</Superscript>Fe Mössbauer and in situ X-ray diffraction experiments

The thermal decomposition properties of Mg–Fe hydrotalcites were studied through in situ ⁵⁷Fe Mössbauer spectroscopy and in situ X-ray diffraction. Abrupt changes in the quadrupolar splitting measured in the Mössbauer spectra revealed a phase transition from the starting lamellar structure to a new crystalline arrangement. By analyzing the Mössbauer parameters we show that the material is highly disordered in the 300–400 °C temperature range. This hypothesis is confirmed by the X-ray results whose diffractograms indicated the collapse of the lamellar structure and the formation of a solid solution.     

Modelling of effects of ultrastructural morphology on the hygroelastic properties of wood fibres

Wood fibres constitute the structural framework of e.g. wood, paper, board and composites, where stiffness and dimensional stability are of importance. An analytical modelling approach has been used for prediction of hygroelastic response, and assessment of the stresses in thick-walled cylinder models of wood fibres. A wood fibre was idealised as a multilayered hollow cylinder made of orthotropic material with helical orientation. The hygroelastic response of the layered assembly due to axisymmetric loading and moisture content changes was obtained by solving the corresponding boundary value problem of elasticity. A simple solution scheme based on the state space approach and the transfer matrix method was employed. This was combined with an analytical ultrastructural homogenisation method, used to link hygroelastic properties of constituent wood polymers to properties of each layer. Predicted hygroelastic response captured experimentally measured behaviour. Fibres that were constrained not to twist showed a stiffer response than fibres allowed twisting under uniaxial loading. It was also shown that the ultrastructure, i.e. the microfibril angle, will control the hygroexpansion in the same way as it controls the compliance of the cell wall. Qualitative failure trends comparable with experimental observations could be established with stress analysis and a simple plane-stress failure criterion.     

Effect of gamma irradiation on the optical properties of CR-39 polymer

The UV-Visible absorption spectra of virgin and gamma irradiated (20–800 kGy) CR-39 polymer have been deduced by using Shimadzu Double beam Double Monochromator UV-Visible Spectrophotometer (UV-2550). The existence of the peaks, their shifting and broadening as a result of gamma irradiation has been discussed. Finally the indirect and direct band gap in virgin and gamma irradiated CR-39 has been determined. The values of indirect band gap have been found to be lower than the corresponding values of direct band gap.     

Dielectric and thermal characteristics of gel grown single crystals of ytterbium tartrate trihydrate

Dielectric and thermal characteristics of gel grown single crystals of ytterbium tartrate trihydrate have been carried out. The dielectric constant has been measured as a function of frequency in the range 2 kHz–1 MHz and temperature range 30–300 °C. The dielectric constant increases with temperature, attains a peak near 215 °C, and then decreases as the temperature exceeds 215 °C. The dielectric anomaly at 215 °C is suggested to be due to phase transition brought about in the material. The dielectric behaviour of the material is correlated with the results on thermal analysis. Thermogravimetric and differential thermal analysis have been used to study the thermal characteristics of the material. The experimental results show that the material is thermally stable up to 200 °C. The decomposition process occurs in two stages until ytterbium oxide is formed at 700 °C. The non-isothermal kinetic parameters e.g., activation energy and the frequency factor have been evaluated for each stage of thermal decomposition by using the integral method, applying the Coats–Redfern approximation.     

Hydrogen adsorption studies in micro-size cobalt dots

Hydrogen desorption curves were obtained from a sample composed of a square arrangement of Co dots with average diameter of 4.4 μm, separated by a distance of 11.6 μm. A macroscopic sample of Co dots grown on a 2.5 × 2.5 cm Si substrate was made by standard lithographic techniques and used in these experiments. Thermal programmed desorption (TPD) was performed under ultra-high vacuum conditions. Hydrogen TPD curves were obtained from a 1 × 1 cm Co dots samples displaying a maximum of intensity at 425 K. Hydrogen TPD curve was also obtained from 1 cm× 1 cm samples of Co films and Co foils for comparison. The hydrogen TPD curves have decreasing intensity from the Co foils to the Co dots and finally to the Co films. This indicates that there are more sites for hydrogen adsorption on the Co dots than in the Co films. This is a surprising result because there is approximately 8.7 times less Co atoms exposed in the Co dots that in the Co film sample. A desorption energy of 27 kcal/mol was obtained for the Co dots suggesting that hydrogen is adsorbed on an hcp hollow site of the Co dot crystalline structure.