Origin of structural defects in multiwall carbon nanotube

We investigate the walls of the defective multiwall carbon nanotube (MWCNT), and give possible mechanism for the formation of defective structure. A generalized model has been proposed for the MWCNT. which consists of (a) catalyst part, (b) embryo part and (c) full grown part. We claim that the weak embryo portion of the MWCNT, is structurally undeveloped. The stress due to pressure imbalance between inside and outside of the MWCNT during growth along with axial load at the embryo portion causes distortion, which is the source of bending and making the walls of the MWCNT off-concentric. At the later stage the stressed embryo retain the distorted structure and get transformed into fully gown defective CNT. Published by Elsevier B.V.

Structural, dielectric relaxation and piezoelectric characterization of Sr2+ substituted modified PMS-PZT ceramic

Pyrochlore phase free [Pb0.94Sr0.06] [(Mn1/3Sb2/3)(0.05)(Zr0.53Ti0.47)(0.95)] O-3 ceramics has been synthesized with pure Perovskite phase by semi-wet route using the columbite precursor method. The field dependences of the dielectric response and the conductivity have been measured in a frequency range from 50 Hz to 1 MHz and in a temperature range from 303 K to 773 K. An analysis of the real and imaginary parts of the dielectric permittivity with frequency has been performed, assuming a distribution of relaxation times. The scaling behavior of the dielectric loss spectra suggests that the distribution of the relaxation times is temperature independent. The SEM photographs of the sintered specimens present the homogenous structures and well-grown grains with a sharp grain boundary. The material exhibits tetragonal structure. When measured at frequency (100 Hz), the polarization shows a strong field dependence. Different piezoelectric figures of merit (k(p), d(33) and Q(m)) of the material have also been measured obtaining their values as 0.53, 271 pC/N and 1115, respectively, which are even higher than those of pure PZT with morphotropic phase boundary (MPB) composition. Thus the present ceramics have the optimal overall performance and are promising candidates for the various high power piezoelectric applications. (C) 2011 Elsevier B.V. All rights reserved.

Unified Dispersion Characteristics of Structural Acoustic Waveguides

In this article, we show with some formalism that infinite flexible structural acoustic waveguides have a general form for the dispersion equation. The dispersion equation of all such waveguides should conform to a generic form. This allows us to bring out the common features of structural acoustic waveguides. We take three examples to demonstrate this fact, namely, the rectangular, the circular cylindrical and the elliptical geometries. Where necessary, the equations are simplified for applicability to a particular frequency-regime before demonstrating the conformance to the generic form of the dispersion relation. It is then shown that the coupled wavenumber solutions of all these systems can be represented on a single schematic.

The study of pressure induced structural phase transition in spin-frustrated Yb2Ti2O7 pyrochlore

Our in situ x-ray diffraction and Raman measurements of Yb2Ti2O7 pyrochlore show that it undergoes a reversible structural phase transition from cubic pyrochlore to a monoclinic phase at similar to 28.6 GPa. Analysis of the x-ray data shows the transition to be thermodynamically first order and the high pressure phase to be substitutionally disordered. These experimental results are supported by our first principles calculations. (C) 2012 American Institute of Physics. [doi:10.1063/1.3681300]

Self-Assembly of Manganese(I)-Based Molecular Squares: Synthesis and Spectroscopic and Structural Characterization

Syntheses of manganese(I)-based molecular squares have been accomplished in facile one-pot reaction conditions at room temperature. Self-assembly of eight components has resulted in the formation of M4L4-type metallacyclophanes [Mn(CO)(3)Br(mu-L)(4) (1-3) using pentacarbonylbromomanganese as metal precursor and rigid azine ligands such as pyrazine, 4,4'-bipyridine, and trans-1,2-bis(4pyridyl)ethylene, respectively, as bridging ligands. The metallacyclophanes have been characterized on the basis of IR, NMR, and UV-vis spectroscopic techniques and single-crystal X-ray diffraction methods.

Structural characterisation of reaction zone for friction stir welded aluminium-stainless steel joint

In the present investigation, commercially pure Al has been joined with 304 stainless steel (SS) by friction stir welding. The assembly finds widespread application in the field of cryogenics, nuclear, structural industries and domestic appliances. Microstructural characterisation was carried out using scanning and transmission electron microscopes. It has been found that diffusion of Fe, Cr and Ni is substantial within Al; however, diffusion of Al within 304SS is limited. Owing to interdiffusion of chemical species across the bondline, discrete islands of Fe3Al intermetallic form within the reaction zone. The rubbing action of tool over the butting edge of 304SS removed fine particles from 304SS, which were embedded in the stirring zone of Al matrix. Subsequently, austenite underwent phase transformation to ferrite due to large strain within this grain. Fracture path mainly moves through stirring zone of Al alloy under tensile loading; however, in some places, presence of Fe3Al compound has been also found.

Structural Transformations, Composition Anomalies and a Dramatic Collapse of Linear Polymer Chains in Dilute Ethanol-Water Mixtures

Water-ethanol mixtures exhibit many interesting anomalies, such as negative excess partial molar volume of ethanol, excess sound absorption coefficient at low concentrations, and positive deviation from Raoult's law for vapor pressure, to mention a few. These anomalies have been attributed to different, often contradictory origins, but a quantitative understanding is still lacking. We show by computer simulation and theoretical analyses that these anomalies arise from the sudden emergence of a bicontinuous phase that occurs at a relatively low ethanol concentration of x(eth) approximate to 0.06-0.10 (that amounts to a volume fraction of 0.17-0.26, which is a significant range!). The bicontinuous phase is formed by aggregation of ethanol molecules, resulting in a weak phase transition whose nature is elucidated. We find that the microheterogeneous structure of the mixture gives rise to a pronounced nonmonotonic composition dependence of local compressibility and nonmonotonic dependence in the peak value of the radial distribution function of ethyl groups. A multidimensional free energy surface of pair association is shown to provide a molecular explanation of the known negative excess partial volume of ethanol in terms of parallel orientation and hence better packing of the ethyl groups in the mixture due to hydrophobic interactions. The energy distribution of the ethanol molecules indicates additional energy decay channels that explain the excess sound attenuation coefficient in aqueous alcohol mixtures. We studied the dependence of the solvation of a linear polymer chain on the composition of the water-ethanol solvent. We find that there is a sudden collapse of the polymer at x(eth) approximate to 0.05-a phenomenon which we attribute to the formation of the microheterogeneous structures in the binary mixture at low ethanol concentrations. Together with recent single molecule pulling experiments, these results provide new insight into the behavior of polymer chain and foreign solutes, such as enzymes, in aqueous binary mixtures.

Dimethyl sulfoxide induced structural transformations and non-monotonic concentration dependence of conformational fluctuation around active site of lysozyme

Experimental studies have observed significant changes in both structure and function of lysozyme (and other proteins) on addition of a small amount of dimethyl sulfoxide (DMSO) in aqueous solution. Our atomistic molecular dynamic simulations of lysozyme in water-DMSO reveal the following sequence of changes on increasing DMSO concentration. (i) At the initial stage (around 5% DMSO concentration) protein's conformational flexibility gets markedly suppressed. From study of radial distribution functions, we attribute this to the preferential solvation of exposed protein hydrophobic residues by the methyl groups of DMSO. (ii) In the next stage (10-15% DMSO concentration range), lysozome partially unfolds accompanied by an increase both in fluctuation and in exposed protein surface area. (iii) Between 15-20% concentration ranges, both conformational fluctuation and solvent accessible protein surface area suddenly decrease again indicating the formation of an intermediate collapse state. These results are in good agreement with near-UV circular dichroism (CD) and fluorescence studies. We explain this apparently surprising behavior in terms of a structural transformation which involves clustering among the methyl groups of DMSO. (iv) Beyond 20% concentration of DMSO, the protein starts its final sojourn towards the unfolding state with further increase in conformational fluctuation and loss in native contacts. Most importantly, analysis of contact map and fluctuation near the active site reveal that both partial unfolding and conformational fluctuations are centered mostly on the hydrophobic core of active site of lysozyme. Our results could offer a general explanation and universal picture of the anomalous behavior of protein structure-function observed in the presence of cosolvents (DMSO, ethanol, tertiary butyl alcohol, dioxane) at their low concentrations. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3694268]

Structural, vibrational and thermal studies of a new nonlinear optical material: L-Asparagine-L-tartaric acid

Crystals of a new nonlinear optical (NLO) material, viz., L-asparagine-L-tartaric acid (LALT)(1) were grown by slow evaporation of an aqueous solution containing equimolar concentrations of L-asparagine and t-tartaric acid. The structure of the title compound which crystallizes in the non-centrosymmetric monoclinic space group P2(1) consists of a molecule of L-asparagine and a molecule of free L-tartaric acid both of which are interlinked by three varieties of H-bonding interactions namely O-H center dot center dot center dot O, N-H center dot center dot center dot O and C-H center dot center dot center dot O. The UV-Vis-NIR spectrum of 1 reveals its transparent nature while the vibrational spectra confirm the presence of the functional groups in 1. The thermal stability and second harmonic generation (SHG) conversion efficiency of 1 were investigated. (C) 2012 Elsevier B.V. All rights reserved.

Structural, EPR, photo and thermoluminescence properties of ZnO:Fe nanoparticles

Zn(1-x)Fe(x)O(1+0.5x) (x = 0.5-5 mol%) nanoparticles were synthesized by a low temperature solution combustion route. The structural characterization of these nanoparticles by PXRD, SEM and TEM confirmed the phase purity of the samples and indicated a reduction in the particle size with increase in Fe content. A small increase in micro strain in the Fe doped nanocrystals is observed from W-H plots. EPR spectrum exhibits an intense resonance signal with effective g values at g approximate to 2.0 with a sextet hyperfine structure (hfs) besides a weak signal at g approximate to 4.13. The signal at g approximate to 2.0 with a sextet hyperfine structure might be due to manganese impurity where as the resonance signal at g approximate to 4.13 is due to iron. The optical band gap E-g was found to decrease with increase of Fe content. Raman spectra exhibit two non-polar optical phonon (E-2) modes at low and high frequencies at 100 and 435 cm(-1) in Fe doped samples. These modes broaden and disappear with increase of Fe do pant concentration. TL measurements of gamma-irradiated (1-5 kGy) samples show a main glow peak at 368 degrees C at a warming rate of 6.7 degrees Cs-1. The thermal activation parameters were estimated from Glow peak shape method. The average activation energy was found to be in the range 0.34-2.81 eV. (C) 2012 Elsevier B.V. All rights reserved.

Relaxor Ferroelectric Behavior and Structural Aspects of SrNaBi2Nb3O12 Ceramics

The SrNaBi2Nb3O12 (SNBN) powder was prepared via the conventional solid-state reaction method. X-ray structural studies confirmed the phase to be a three-layered member of the Aurivillius family of oxides. The SNBN ceramics exhibited the typical characteristics of relaxor ferroelectrics, associated with broad and dispersive dielectric maxima. The variation of temperature of dielectric maxima (T-m) with frequency obeyed the Vogel-Fulcher relationship. Relaxor behavior was believed to be arising from the cationic disorder at A-site. Pinched ferroelectric hysteresis loops were observed well above T-m.

Residual strength evaluation of concrete structural components under fatigue loading

This paper presents methodologies for residual strength evaluation of concrete structural components using linear elastic and nonlinear fracture mechanics principles. The effect of cohesive forces due to aggregate bridging has been represented mathematically by employing tension softening models. Various tension softening models such as linear, bilinear, trilinear, exponential and power curve have been described with appropriate expressions. These models have been validated by predicting the remaining life of concrete structural components and comparing with the corresponding experimental values available in the literature. It is observed that the predicted remaining life by using power model and modified bi-linear model is in good agreement with the corresponding experimental values. Residual strength has also been predicted using these tension softening models and observed that the predicted residual strength is in good agreement with the corresponding analytical values in the literature. In general, it is observed that the variation of predicted residual moment with the chosen tension softening model follows the similar trend as in the case of remaining life. Linear model predicts large residual moments followed by trilinear, bilinear and power models.

Effect of Grain Size on Structural and Magnetic Properties of CuFe2O4 Nanograins Synthesized by Chemical Co-Precipitation

CuFe2O4 nanograins have been prepared by the chemical co-precipitation technique and calcined in the temperature range of 200-1200 degrees C for 3 h. A wide range of grain sizes has been observed in this sintering temperature range, which has been determined to be 4 to 56 nm. Formation of ferrite has also been confirmed by FTIR measurement through the presence of wide band near 600 and 430 cm(-1) for the samples in the as-dried condition. Systematic variation of wave number has been observed with the variation of the calcination temperature. B-H loops exhibit transition from superparamagnetic to ferrimagnetic state above the calcination temperature of 900 degrees C. Coercivity of the samples at lower calcination temperature of 900 degrees C reduces significantly and tends towards zero coercivity, which is suggestive of superparamagnetic transition for the samples sintered below this temperature. Frequency spectrum of the real and imaginary part of complex initial permeability have been measured for the samples calcined at different temperature, which shows wide range of frequency stability. Curie temperature, T-c has been measured from temperature dependence initial permeability at a fixed frequency of 100 kHz. Although there is small variation of T-c with sintering temperature, the reduction of permeability with temperature drastically reduce for lower sintering temperature, which is in conformity with the change of B-H loops with the variation of sintering temperatures.

Swift heavy ion induced structural, iono and photoluminescence properties of beta-CaSiO3:Dy3+ nanophosphor

CaSiO3:Dy3+ (1-5 mol%) nanophosphors have been prepared by a low temperature solution combustion method. The structural and luminescence (ionoluminescence; IL and photoluminescence; PL) studies have been carried out for pristine and ion irradiated samples. The XRD patterns of pristine sample show a prominent peak at (320) for the monoclinic structure of beta-CaSiO3. Upon ion irradiation, the intensity of the prominent peak is decreased at the fluence of 7.81 x 10(12) ions cm(-2) and at higher fluence of 15.62 x 10(12) ions cm(-2), the prominent peak completely vanishes. The decrease in peak intensity might be due to the stress induced point defects. On-line IL and in situ PL studies have been carried out on pelletized samples bombarded with 100 MeV Si7+ ions with fluences in the range (7.81-15.62) x 10(12) ions cm(-2). The characteristic emission peaks at 481,574, 664 and 754 nm recorded in both IL and PL are attributed to the luminescence centers activated by Dy3+ ions. It is found that IL and PL emissions intensity decreases with increase in Si7+ ion fluence. The decrease in intensity can be due to the destruction of Si-O-Si and O-Si-O type species present on the surface of the sample. FTIR studies also confirm the Si-O-Si and O-Si-O type species observed to be sensitive for swift heavy ion (SHI) irradiated samples. (C) 2012 Elsevier B.V. All rights reserved.

Unusual co-crystal of isonicotinamide: the structural landscape in crystal engineering

The idea of a structural landscape is based on the fact that a large number of crystal structures can be associated with a particular organic molecule. Taken together, all these structures constitute the landscape. The landscape includes polymorphs, pseudopolymorphs and solvates. Under certain circumstances, it may also include multicomponent crystals (or co-crystals) that contain the reference molecule as one of the components. Under still other circumstances, the landscape may include the crystal structures of molecules that are closely related to the reference molecule. The idea of a landscape is to facilitate the understanding of the process of crystallization. It includes all minima that can, in principle, be accessed by the molecule in question as it traverses the path from solution to the crystal. Isonicotinamide is a molecule that is known to form many co-crystals. We report here a 2 : 1 co-crystal of this amide with 3,5-dinitrobenzoic acid, wherein an unusual N-H center dot center dot center dot N hydrogen-bonded pattern is observed. This crystal structure offers some hints about the recognition processes between molecules that might be implicated during crystallization. Also included is a review of other recent results that illustrate the concept of the structural landscape.