Angle-resolved photoemission spectroscopy of the insulating NaxWO3: Anderson localization, polaron formation, and remnant Fermi surface

The electronic structure of the insulating sodium tungsten bronze, Na(0.025)WO(3), is investigated by high-resolution angle-resolved photoemission spectroscopy. We find that near-E(F) states are localized due to the strong disorder arising from random distribution of Na+ ions in the WO(3) lattice, which makes the system insulating. The temperature dependence of photoemission spectra provides direct evidence for polaron formation. The remnant Fermi surface of the insulator is found to be the replica of the real Fermi surface in the metallic system.     

Shock-induced structural phase transition, plasticity, and brittle cracks in aluminum nitride ceramic

Atomistic mechanisms of fracture accompanying structural phase transformation (SPT) in AlN ceramic under hypervelocity impact are investigated using a 209 x 10(6) atom molecular-dynamics simulation. The shock wave generated by the impact splits into an elastic wave and a slower SPT wave that transforms the wurtzite structure into the rocksalt phase. The interaction between the reflected elastic wave and the SPT wave front generates nanovoids and dislocations into the wurtzite phase. Nanovoids coalesce into mode I cracks while dislocations give rise to kink bands and mode II cracking.     

Model based analysis of piezoelectric transformers

Piezoelectric transformers are increasingly getting popular in the electrical devices owing to several advantages such as small size, high efficiency, no electromagnetic noise and non-flammable. In addition to the conventional applications such as ballast for back light inverter in notebook computers, camera flash, and fuel ignition several new applications have emerged such as AC/DC converter, battery charger and automobile lighting. These new applications demand high power density and wide range of voltage gain. Currently, the transformer power density is limited to 40 W/cm(3) obtained at low voltage gain. The purpose of this study was to investigate a transformer design that has the potential of providing higher power density and wider range of voltage gain. The new transformer design utilizes radial mode both at the input and output port and has the unidirectional polarization in the ceramics. This design was found to provide 30 W power with an efficiency of 98% and 30 degrees C temperature rise from the room temperature. An electro-mechanical equivalent circuit model was developed to describe the characteristics of the piezoelectric transformer. The model was found to successfully predict the characteristics of the transformer. Excellent matching was found between the computed and experimental results. The results of this study will allow to deterministically design unipoled piezoelectric transformers with specified performance. It is expected that in near future the unipoled transformer will gain significant importance in various electrical components.     

Self-propulsion of nematic drops: novel phase separation dynamics in impurity-doped nematogens

We report a novel phase separation dynamics, mediated by self-propelled motion of the nucleated drops, in a mixture of a nematogen and an isotropic dopant. We show that surface flow, induced by the gradient in the concentration of the dopant expelled by the growing drops, provides the driving force for the propulsion of nematic droplets. While the liquid crystal-isotropic transition is used here to demonstrate the phenomenon, self-propulsion should be observable in many other systems in which the dynamics of a conserved order parameter is coupled to a nonconserved order parameter.     

Contaminant concentration in environmental samples using LIBS and CF-LIBS

The present paper deals with the detection and quantification of toxic heavy metals like Cd, Co, Pb, Zn, Cr, etc. in environmental samples by using the technique of laser-induced breakdown spectroscopy (LIBS) and calibration-free LIBS (CF-LIBS). A MATLAB^TM program has been developed based on the CF-LIBS algorithm given by earlier workers and concentrations of pollutants present in industrial area soil have been determined. LIBS spectra of a number of certified reference soil samples with varying concentrations of toxic elements (Cd, Zn) have been recorded to obtain calibration curves. The concentrations of Cd and Zn in soil samples from the Jajmau area, Kanpur (India) have been determined by using these calibration curves and also by the CF-LIBS approach. Our results clearly demonstrate that the combination of LIBS and CF-LIBS is very useful for the study of pollutants in the environment. Some of the results have also been found to be in good agreement with those of ICP-OES.     

Randers change of <Emphasis Type="Italic">m</Emphasis><Superscript>th</Superscript> root metric

The present paper deals with a Randers metric that has been derived after a particular β-change in the mth root metric. Various geometers such as [7], [9], [10] etc. have studied the mth root metric and its transformations. We have obtained some tensors and theorems holding the relation between the Finsler space equipped with the mth root metric and the one obtained after its Randers change.     

Optimization of corona discharge process using Box–Behnken design of experiments

The corona discharge process was studied using Box–Behnken design of experiments in conjunction with response surface methodology of analysis. The single as well as interaction effects of process factors namely applied voltage, time of charging, and distance between electrodes on the surface potential of meltblown nonwoven electret media were examined. The response surface model predicting the surface potential of the electrets displayed a very good correspondence with the experimental results. The optimized corona discharge process run by keeping the predicted levels of process factors yielded surface potential of the electret media very close to that predicted from the model.     

A total reflection X‐ray fluorescence method for the determination of chlorine at trace levels in nuclear materials without sample dissolution

A total reflection X‐ray fluorescence (TXRF) method for the determination of chlorine at trace levels in nuclear fuel samples is described. Chlorine present in trace concentrations in nuclear fuel materials such as U₃O₈, (U,Pu)C, PuO₂ and Pu‐alloys was first separated from the solid matrix by pyrohydrolysis as HCl and was collected in 5 mM NaOH solution. This solution was analyzed for chlorine by TXRF spectrometry using Cl Kα analytical line excited by W Lα. Cobalt was used as internal standard. The precision for such chlorine determination was found to be within 27% (n = 4) when the analysis was carried out in air atmosphere. This could be improved to 8% by making TXRF measurement in flowing helium atmosphere. The results obtained from TXRF determinations were also compared with those obtained from ion chromatography (IC) and were in good agreement. The collection of distillate during pyrohydrolysis in NaOH helped in counterchecking loss of chlorine during TXRF sample preparation. The average deviation of TXRF‐determined values in helium‐purged TXRF measurements with IC determined values (as chloride) was 15% at a chlorine concentration level in the range of 1–70 µg/mL. Copyright © 2012 John Wiley & Sons, Ltd.     

DFT study on abstraction reaction mechanism of oh radical with 2‐methoxyphenol

Reaction mechanism of 2‐methoxyphenol (2MP) (guaiacol) with OH radical has been performed using density functional theory methods BH&HLYP and MPW1K method with 6‐311++G(d,p) basis set. Single‐point energy calculations were done using CCSD(T)/6‐311++G(d,p). The theoretical results reveal that the hydrogen abstraction from methoxy group is found to be the dominant reaction channel with an energy barrier of 9.31 kcal/mol. Also, time‐dependent density functional theory calculations have been performed using BH&HLYP/6‐311++G(d,p) level of theory, and the results reveal that the reactions occur in ground state than the excited state. The results of reaction force profile indicate that structural rearrangements are most influential with high percentage than the relaxation process. The calculated theoretical rate constants (12.19 × 10^?11 cm³ molecule^?1 s^?1) are in good agreement with the experimental rate constant. The atmospheric lifetime of 2‐methoxyphenol with respect to OH radicals is 2.27 hours, which implies that OH radical plays an important role in the degradation of 2MP. The Wiberg bond index of the abstraction reaction reveals that the bond order is concerted, partially synchronic. The reactant‐like transition state satisfies Hammond postulate, which eventually results in an exothermic reaction, and the product‐like transition state reveals in endothermic nature.     

Thermal, structural and complex impedance analysis of Mn modified BaTiO3 electroceramic

The polycrystalline samples of BaTi_1−xMn_xO₃ (BMT) ferroelectric ceramics with x=0, 0.04, 0.07, 0.10 have been prepared using a solid-state reaction technique. The calcination temperature of the samples was optimized by thermal gravimetric analysis and repeated firing. Preliminary structural study using X-ray diffraction technique at room temperature suggests that structure of Mn modified compounds (BMT) change into orthorhombic crystal system from tetragonal crystal system. The field emission scanning electron micrographs (FE-SEM) show uniform grain distribution throughout the surface of the samples. Complex impedance analysis (CIS) has been carried out to investigate the electrical properties of BMT. The real and imaginary part of complex impedance plots exhibit semicircle(s) in the complex plane. The bulk resistance of the material decreases with rise in temperatures similar to a semiconductor. The variation of bulk ac conductivity with frequency shows that the compounds exhibit dispersive type electrical conductivity.