Strain-induced electronic phase transition and strong enhancement of thermopower of TiS2

Using first-principles density functional theory calculations, we show a semimetal to semiconducting electronic phase transition for bulk TiS2 by applying uniform biaxial tensile strain. This electronic phase transition is triggered by charge transfer from Ti to S, which eventually reduces the overlap between Ti-(d) and S-(p) orbitals. The electronic transport calculations show a large anisotropy in electrical conductivity and thermopower, which is due to the difference in the effective masses along the in-plane and out-of-plane directions. Strain-induced opening of band gap together with changes in dispersion of bands lead to threefold enhancement in thermopower for both p-and n-type TiS2. We further demonstrate that the uniform tensile strain, which enhances the thermoelectric performance, can be achieved by doping TiS2 with larger iso-electronic elements such as Zr or Hf at Ti sites.

An Improved Dead-Time Compensation Scheme for Voltage Source Inverters Considering the Device Switching Transition Times

Inverter dead-time, which is meant to prevent shoot-through fault, causes harmonic distortion and change in the fundamental voltage in the inverter output. Typical dead-time compensation schemes ensure that the amplitude of the fundamental output current is as desired, and also improve the current waveform quality significantly. However, even with compensation, the motor line current waveform is observed to be distorted close to the current zero-crossings. The IGBT switching transition times being significantly longer at low currents than at high currents is an important reason for this zero-crossover distortion. Hence, this paper proposes an improved dead-time compensation scheme, which makes use of the measured IGBT switching transition times at low currents. Measured line current waveforms in a 2.2 kW induction motor drive with the proposed compensation scheme are compared against those with the conventional dead-time compensation scheme and without dead-time compensation. The experimental results on the motor drive clearly demonstrate the improvement in the line current waveform quality with the proposed method.

Assessing impact of material transition and thermal comfort models on embodied and operational energy in vernacular dwellings (India)

Vernacular dwellings are well-suited climate-responsive designs that adopt local materials and skills to support comfortable indoor environments in response to local climatic conditions. These naturally-ventilated passive dwellings have enabled civilizations to sustain even in extreme climatic conditions. The design and physiological resilience of the inhabitants have coevolved to be attuned to local climatic and environmental conditions. Such adaptations have perplexed modern theories in human thermal-comfort that have evolved in the era of electricity and air-conditioned buildings. Vernacular local building elements like rubble walls and mud roofs are given way to burnt brick walls and reinforced cement concrete tin roofs. Over 60% of Indian population is rural, and implications of such transitions on thermal comfort and energy in buildings are crucial to understand. Types of energy use associated with a buildings life cycle include its embodied energy, operational and maintenance energy, demolition and disposal energy. Embodied Energy (EE) represents total energy consumption for construction of building, i.e., embodied energy of building materials, material transportation energy and building construction energy. Embodied energy of building materials forms major contribution to embodied energy in buildings. Operational energy (OE) in buildings mainly contributed by space conditioning and lighting requirements, depends on the climatic conditions of the region and comfort requirements of the building occupants. Less energy intensive natural materials are used for traditional buildings and the EE of traditional buildings is low. Transition in use of materials causes significant impact on embodied energy of vernacular dwellings. Use of manufactured, energy intensive materials like brick, cement, steel, glass etc. contributes to high embodied energy in these dwellings. This paper studies the increase in EE of the dwelling attributed to change in wall materials. Climatic location significantly influences operational energy in dwellings. Buildings located in regions experiencing extreme climatic conditions would require more operational energy to satisfy the heating and cooling energy demands throughout the year. Traditional buildings adopt passive techniques or non-mechanical methods for space conditioning to overcome the vagaries of extreme climatic variations and hence less operational energy. This study assesses operational energy in traditional dwelling with regard to change in wall material and climatic location. OE in the dwellings has been assessed for hot-dry, warm humid and moderate climatic zones. Choice of thermal comfort models is yet another factor which greatly influences operational energy assessment in buildings. The paper adopts two popular thermal-comfort models, viz., ASHRAE comfort standards and TSI by Sharma and Ali to investigate thermal comfort aspects and impact of these comfort models on OE assessment in traditional dwellings. A naturally ventilated vernacular dwelling in Sugganahalli, a village close to Bangalore (India), set in warm - humid climate is considered for present investigations on impact of transition in building materials, change in climatic location and choice of thermal comfort models on energy in buildings. The study includes a rigorous real time monitoring of the thermal performance of the dwelling. Dynamic simulation models validated by measured data have also been adopted to determine the impact of the transition from vernacular to modern material-configurations. Results of the study and appraisal for appropriate thermal comfort standards for computing operational energy has been presented and discussed in this paper. (c) 2014 K.I. Praseeda. Published by Elsevier Ltd.

Observation of a reversible isomorphous phase transition and an interplay of ``sigma-holes'' and ``pi-holes'' in Fmoc-Leu-psiCH2-NCS]

Fmoc-Leu-psiCH2NCS] undergoes a reversible isomorphous phase transition upon cooling. The crystal structure at 100 K displays a short N=C=S center dot center dot center dot N=C=S intermolecular interaction, which has been characterized based on experimental charge density analysis, as a stabilizing interaction with both sigma-holes and pi-holes acting cooperatively.

On the Two-Step Mechanism for Synthesis of Transition-Metal Nanoparticles

The two-step particle synthesis mechanism, also known as the Finke-Watzky (1997) mechanism, has emerged as a significant development in the field of nanoparticle synthesis. It explains a characteristic feature of the synthesis of transition metal nanoparticles, an induction period in precursor concentration followed by its rapid sigmoidal decrease. The classical LaMer theory (1950) of particle formation fails to capture this behavior. The two-step mechanism considers slow continuous nucleation and autocatalytic growth of particles directly from precursor as its two kinetic steps. In the present work, we test the two-step mechanism rigorously using population balance models. We find that it explains precursor consumption very well, but fails to explain particle synthesis. The effect of continued nucleation on particle synthesis is not suppressed sufficiently by the rapid autocatalytic growth of particles. The nucleation continues to increase breadth of size distributions to unexpectedly large values as compared to those observed experimentally. A number of variations of the original mechanism with additional reaction steps are investigated next. The simulations show that continued nucleation from the beginning of the synthesis leads to formation of highly polydisperse particles in all of the tested cases. A short nucleation window, realized with delayed onset of nucleation and its suppression soon after in one of the variations, appears as one way to explain all of the known experimental observations. The present investigations clearly establish the need to revisit the two-step particle synthesis mechanism.

Absolute/Convective Instability Transition in a Backward Facing Step Combustor: Fundamental Mechanism and Influence of Density Gradient

Hydrodynamic instabilities of the flow field in lean premixed gas turbine combustors can generate velocity perturbations that wrinkle and distort the flame sheet over length scales that are smaller than the flame length. The resultant heat release oscillations can then potentially result in combustion instability. Thus, it is essential to understand the hydrodynamic instability characteristics of the combustor flow field in order to understand its overall influence on combustion instability characteristics. To this end, this paper elucidates the role of fluctuating vorticity production from a linear hydrodynamic stability analysis as the key mechanism promoting absolute/convective instability transitions in shear layers occurring in the flow behind a backward facing step. These results are obtained within the framework of an inviscid, incompressible, local temporal and spatio-temporal stability analysis. Vorticity fluctuations in this limit result from interaction between two competing mechanisms-(1) production from interaction between velocity perturbations and the base flow vorticity gradient and (2) baroclinic torque in the presence of base flow density gradients. This interaction has a significant effect on hydrodynamic instability characteristics when the base flow density and velocity gradients are colocated. Regions in the space of parameters characterizing the base flow velocity profile, i.e., shear layer thickness and ratio of forward to reverse flow velocity, corresponding to convective and absolute instability are identified. The implications of the present results on understanding prior experimental studies of combustion instability in backward facing step combustors and hydrodynamic instability in other flows such as heated jets and bluff body stabilized flames is discussed.

Structural transition and enhanced phase transition properties of Se doped Ge2Sb2Te5 alloys

Amorphous Ge2Sb2Te5 (GST) alloy, upon heating crystallize to a metastable NaCl structure around 150 degrees C and then to a stable hexagonal structure at high temperatures (>= 250 degrees C). It has been generally understood that the phase change takes place between amorphous and the metastable NaCl structure and not between the amorphous and the stable hexagonal phase. In the present work, it is observed that the thermally evaporated (GST)(1-x)Se-x thin films (0 <= x <= 0.50) crystallize directly to the stable hexagonal structure for x >= 0.10, when annealed at temperatures >= 150 degrees C. The intermediate NaCl structure has been observed only for x, 0.10. Chemically ordered network of GST is largely modified for x >= 0.10. Resistance, thermal stability and threshold voltage of the films are found to increase with the increase of Se. The contrast in electrical resistivity between the amorphous and crystalline phases is about 6 orders of magnitude. The increase in Se shifts the absorption edge to lower wavelength and the band gap widens from 0.63 to 1.05 eV. Higher resistance ratio, higher crystallization temperature, direct transition to the stable phase indicate that (GST)(1-x)Se-x films are better candidates for phase change memory applications.

Semiconductor to metal transition in bilayer phosphorene under normal compressive strain

Phosphorene, a two-dimensional analog of black phosphorous, has been a subject of immense interest recently, due to its high carrier mobilities and a tunable bandgap. So far, tunability has been predicted to be obtained with very high compressive/tensile in-plane strains, and vertical electric field, which are difficult to achieve experimentally. Here, we show using density functional theory based calculations the possibility of tuning electronic properties by applying normal compressive strain in bilayer phosphorene. A complete and fully reversible semiconductor to metal transition has been observed at similar to 13.35% strain, which can be easily realized experimentally. Furthermore, a direct to indirect bandgap transition has also been observed at similar to 3% strain, which is a signature of unique band-gap modulation pattern in this material. The absence of negative frequencies in phonon spectra as a function of strain demonstrates the structural integrity of the sheets at relatively higher strain range. The carrier mobilities and effective masses also do not change significantly as a function of strain, keeping the transport properties nearly unchanged. This inherent ease of tunability of electronic properties without affecting the excellent transport properties of phosphorene sheets is expected to pave way for further fundamental research leading to phosphorene-based multi-physics devices.

Anisotropic isometric fluctuation relations in experiment and theory on a self-propelled rod

The isometric fluctuation relation (IFR) P. I. Hurtado et al., Proc. Natl. Acad. Sci. USA 108, 7704 (2011)] relates the relative probability of current fluctuations of fixed magnitude in different spatial directions. We test its validity in an experiment on a tapered rod, rendered motile by vertical vibration and immersed in a sea of spherical beads. We analyze the statistics of the velocity vector of the rod and show that they depart significantly from the IFR of Hurtado et al. Aided by a Langevin-equation model we show that our measurements are largely described by an anisotropic generalization of the IFR R. Villavicencio et al., Europhys. Lett. 105, 30009 (2014)], with no fitting parameters, but with a discrepancy in the prefactor whose origin may lie in the detailed statistics of the microscopic noise. The experimentally determined large-deviation function of the velocity vector has a kink on a curve in the plane.

Importance of structural distortions in enhancement of transition temperature in FeSe1-xTex superconductors

Temperature (12 K <= T <= 300 K) dependent extended x-ray absorption fine structure (EXAFS) studies at the Fe K edge in FeSe1-xTex (x = 0, 0.5 and 1.0) compounds have been carried out to understand the reasons for the increase in T-C upon Te doping in FeSe. While local distortions are present near superconducting onset in FeSe and FeSe0.5Te0.5, they seem to be absent in non superconducting FeTe. Of crucial importance is the variation of anion height. In FeSe0.5Te0.5, near the superconducting onset, the two heights, h(Fe-Se) and h(Fe-Te) show a nearly opposite behaviour. These changes indicate a possible correlation between Fe-chalcogen hybridization and the superconducting transition temperature in these Fe-chalcogenides.

An Implementation of Partitioned Scheduling Scheme for Hard Real-Time Tasks in Multicore Linux with Fair Share for Linux Tasks

The correctness of a hard real-time system depends its ability to meet all its deadlines. Existing real-time systems use either a pure real-time scheduler or a real-time scheduler embedded as a real-time scheduling class in the scheduler of an operating system (OS). Existing implementations of schedulers in multicore systems that support real-time and non-real-time tasks, permit the execution of non-real-time tasks in all the cores with priorities lower than those of real-time tasks, but interrupts and softirqs associated with these non-real-time tasks can execute in any core with priorities higher than those of real-time tasks. As a result, the execution overhead of real-time tasks is quite large in these systems, which, in turn, affects their runtime. In order that the hard real-time tasks can be executed in such systems with minimal interference from other Linux tasks, we propose, in this paper, an integrated scheduler architecture, called SchedISA, which aims to considerably reduce the execution overhead of real-time tasks in these systems. In order to test the efficacy of the proposed scheduler, we implemented partitioned earliest deadline first (P-EDF) scheduling algorithm in SchedISA on Linux kernel, version 3.8, and conducted experiments on Intel core i7 processor with eight logical cores. We compared the execution overhead of real-time tasks in the above implementation of SchedISA with that in SCHED_DEADLINE's P-EDF implementation, which concurrently executes real-time and non-real-time tasks in Linux OS in all the cores. The experimental results show that the execution overhead of real-time tasks in the above implementation of SchedISA is considerably less than that in SCHED_DEADLINE. We believe that, with further refinement of SchedISA, the execution overhead of real-time tasks in SchedISA can be reduced to a predictable maximum, making it suitable for scheduling hard real-time tasks without affecting the CPU share of Linux tasks.

Molecular dynamics insight to phase transition in n-alkanes with carbon nanofillers

The present work aims to investigate the phase transition, dispersion and diffusion behavior of nanocomposites of carbon nanotube (CNT) and straight chain alkanes. These materials are potential candidates for organic phase change materials(PCMs) and have attracted flurry of research recently. Accurate experimental evaluation of the mass, thermal and transport properties of such composites is both difficult as well as economically taxing. Additionally it is crucial to understand the factors that results in modification or enhancement of their characteristic at atomic or molecular level. Classical molecular dynamics approach has been extended to elucidate the same. Bulk atomistic models have been generated and subjected to rigorous multistage equilibration. To reaffirm the approach, both canonical and constant-temperature, constant-pressure ensembles were employed to simulate the models under consideration. Explicit determination of kinetic, potential, non-bond and total energy assisted in understanding the enhanced thermal and transport property of the nanocomposites from molecular point of view. Crucial parameters including mean square displacement and simulated self diffusion coefficient precisely define the balance of the thermodynamic and hydrodynamic interactions. Radial distribution function also reflected the density variation, strength and mobility of the nanocomposites. It is expected that CNT functionalization could improve the dispersion within n-alkane matrix. This would further ameliorate the mass and thermal properties of the composite. Additionally, the determined density was in good agreement with experimental data. Thus, molecular dynamics can be utilized as a high throughput technique for theoretical investigation of nanocomposites PCMs. (C) 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.

Effect of the nature of a transition metal dopant in BaTiO3 perovskite on the catalytic reduction of nitrobenzene

In the present study, we have synthesized Fe, Co and Ni doped BaTiO3 catalyst by a wet chemical synthesis method using oxalic acid as a chelating agent. The concentration of the metal dopant varies from 0 to 5 mol% in the catalysts. The physical and chemical properties of doped BaTiO3 catalysts were studied using various analytical methods such as X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), BET surface area and Transmission electron microscopy (TEM). The acidic strength of the catalysts was measured using a n-butylamine potentiometric titration method. The bulk BaTiO3 catalyst exhibits a tetragonal phase with the P4mm space group. A structural transition from tetrahedral to cubic phase was observed for Fe, Co and Ni doped BaTiO3 catalysts with an increase in doped metal concentration from 1 to 5 mol%. The particle sizes of the catalysts were calculated from TEM images and are in the range of 30-80 nm. All the catalysts were tested for the catalytic reduction of nitrobenzene to azoxybenzene. The BaTiO3 catalyst was found to be highly active and less selective compared to the doped catalysts which are active and highly selective towards azoxybenzene. The increase in selectivity towards azoxybenzene is due to an increase in acidic strength and reduction ability of the doped metal. It was also observed that the nature of the metal dopant and their content at the B-site has an impact on the catalytic reduction of nitrobenzene. The Co doped BaTiO3 catalyst showed better activity with only 0.5 mol% doping than Fe and Ni doped BaTiO3 catalysts with maximum nitrobenzene conversion of 91% with 78% selectivity to azoxybenzene. An optimum Fe loading of 2.5 mol% in BaTiO3 is required to achieve 100% conversion with 93% selectivity whereas Ni with 5 mol% showed a conversion of 93% and a azoxybenzene selectivity of 84%.

Metal-insulator transition characteristics of vanadium dioxide thin films synthesized by ultrasonic nebulized spray pyrolysis of an aqueous combustion mixture

We report the synthesis of high quality vanadium dioxide (VO2) thin films by a novel spray pyrolysis technique, namely ultrasonic nebulized spray pyrolysis of aqueous combustion mixture (UNSPACM). This simple and cost effective two step process involves synthesis of a V2O5 film on an LaAlO3 substrate followed by a controlled reduction to form single phase VO2. The formation of M1 phase (p21/c) is confirmed by Raman spectroscopic studies. A thermally activated metal-insulator transition (MIT) was observed at 61 degrees C, where the resistivity changes by four orders of magnitude. Activation energies for the low conduction phase and the high conduction phase were obtained from temperature variable resistance measurements. The infrared spectra also show a dramatic change in reflectance from 13% to over 90% in the wavelength range of 7-15 mu m. This indicates the suitability of the films for optical switching applications at infrared frequencies.

Tuning the metal-insulator transition in NdNiO3 heterostructures via Fermi surface instability and spin fluctuations

We employed in situ pulsed laser deposition (PLD) and angle-resolved photoemission spectroscopy (ARPES) to investigate the mechanism of the metal-insulator transition (MIT) in NdNiO3 (NNO) thin films, grown on NdGaO3(110) and LaAlO3(100) substrates. In the metallic phase, we observe three-dimensional hole and electron Fermi surface (FS) pockets formed from strongly renormalized bands with well-defined quasiparticles. Upon cooling across the MIT in NNO/NGO sample, the quasiparticles lose coherence via a spectral weight transfer from near the Fermi level to localized states forming at higher binding energies. In the case of NNO/LAO, the bands are apparently shifted upward with an additional holelike pocket forming at the corner of the Brillouin zone. We find that the renormalization effects are strongly anisotropic and are stronger in NNO/NGO than NNO/LAO. Our study reveals that substrate-induced strain tunes the crystal field splitting, which changes the FS properties, nesting conditions, and spin-fluctuation strength, and thereby controls the MIT via the formation of an electronic order parameter with QAF similar to (1/4,1/4,1/4 +/- delta).