140 resultados para Embedded-atom-method


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We present a generalization of the finite volume evolution Galerkin scheme [M. Lukacova-Medvid'ova,J. Saibertov'a, G. Warnecke, Finite volume evolution Galerkin methods for nonlinear hyperbolic systems, J. Comp. Phys. (2002) 183 533-562; M. Luacova-Medvid'ova, K.W. Morton, G. Warnecke, Finite volume evolution Galerkin (FVEG) methods for hyperbolic problems, SIAM J. Sci. Comput. (2004) 26 1-30] for hyperbolic systems with spatially varying flux functions. Our goal is to develop a genuinely multi-dimensional numerical scheme for wave propagation problems in a heterogeneous media. We illustrate our methodology for acoustic waves in a heterogeneous medium but the results can be generalized to more complex systems. The finite volume evolution Galerkin (FVEG) method is a predictor-corrector method combining the finite volume corrector step with the evolutionary predictor step. In order to evolve fluxes along the cell interfaces we use multi-dimensional approximate evolution operator. The latter is constructed using the theory of bicharacteristics under the assumption of spatially dependent wave speeds. To approximate heterogeneous medium a staggered grid approach is used. Several numerical experiments for wave propagation with continuous as well as discontinuous wave speeds confirm the robustness and reliability of the new FVEG scheme.

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Taylor (1948) suggested the method for determination of the settlement, d, corresponding to 90% consolidation utilizing the characteristics of the degree of consolidation, U, versus the square root of the time factor, square root of T, plot. Based on the properties of the slope of U versus square root of T curve, a new method is proposed to determine d corresponding to any U above 70% consolidation for evaluation of the coefficient of consolidation, Cn. The effects of the secondary consolidation on the Cn value at different percentages of consolidation can be studied. Cn, closer to the field values, can be determined in less time as compared to Taylor's method. At any U in between 75 and 95% consolidation, Cn(U) due to the new method lies in between Taylor's Cn and Casagrande's Cn.

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We report results of molecular dynamics investigations into neutral impurity diffusing within an amorphous solid as a function of the size of the diffusant and density of the host amorphous matrix. We find that self diffusivity exhibits an anomalous maximum as a function of the size of the impurity species. An analysis of properties of the impurity atom with maximum diffusivity shows that it is associated with lower mean square force, reduced backscattering of velocity autocorrelation function, near-exponential decay of the intermediate scattering function (as compared to stretched-exponential decay for other sizes of the impurity species) and lower activation energy. These results demonstrate the existence of size-dependent diffusivity maximum in disordered solids. Further, we show that the diffusivity maximum is observed at lower impurity diameters with increase in density. This is explained in terms of the Levitation parameter and the void structure of the amorphous solid. We demonstrate that these results imply contrasting dependence of self diffusivity (D) on the density of the amorphous matrix, p. D increases with p for small sizes of the impurity but shows an increase followed by a decrease for intermediate sizes of the impurity atom. For large sizes of the impurity atom, D decreases with increase in p. These contrasting dependence arises naturally from the existence of Levitation Effect.

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A rapid, highly selective and simple method has been developed for the quantitative determination of pyro-, tri- and orthophosphates. The method is based on the formation of a solid complex of bis(ethylenediamine)cobalt(III) species with pyrophosphate at pH 4.2-4.3, with triphosphate at pH 2.0-2.1 and with orthophosphate at pH 8.2-8.6. The proposed method for pyro- and triphosphates differs from the available method, which is based on the formation of an adduct with tris(ethylenediamine)cobalt(III) species. The complexes have the composition [Co(en)(2)HP2O7]4H(2)O and [Co(en)(2)H2P3O10]2H(2)O, respectively. The precipitation is instantaneous and quantitative under the recommended optimum conditions giving 99.5% gravimetric yield in both cases. There is no interferences from orthophosphate, trimetaphosphate and pyrophosphate species in the triphosphate estimation up to 5% of each component. The efficacy of the method has been established by determining pyrophosphate and triphosphate contents in various matrices. In the case of orthophosphate, the proposed method differs from the available methods such as ammonium phosphomolybdate, vanadophosphomolybdate and quinoline phosphomolybdate, which are based on the formation of a precipitate, followed by either titrimetry or gravimetry. The precipitation is instantaneous and the method is simple. Under the recommended pH and other reaction conditions, gravimetric yields of 99.6-100% are obtainable. The method is applicable to orthophosphoric acid and a variety of phosphate salts.

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A one step, clean and efficient, conversion of arylaldehydes, ketones and ketals into the corresponding hydrocarbon using ionic hydrogenation conditions employing sodium cyanoborohydride in the presence of two to three equivalents of BF3. OEt(2) is described.

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Time-frequency analysis of various simulated and experimental signals due to elastic wave scattering from damage are performed using wavelet transform (WT) and Hilbert-Huang transform (HHT) and their performances are compared in context of quantifying the damages. Spectral finite element method is employed for numerical simulation of wave scattering. An analytical study is carried out to study the effects of higher-order damage parameters on the reflected wave from a damage. Based on this study, error bounds are computed for the signals in the spectral and also on the time-frequency domains. It is shown how such an error bound can provide all estimate of error in the modelling of wave propagation in structure with damage. Measures of damage based on WT and HHT is derived to quantify the damage information hidden in the signal. The aim of this study is to obtain detailed insights into the problem of (1) identifying localised damages (2) dispersion of multifrequency non-stationary signals after they interact with various types of damage and (3) quantifying the damages. Sensitivity analysis of the signal due to scattered wave based on time-frequency representation helps to correlate the variation of damage index measures with respect to the damage parameters like damage size and material degradation factors.

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Arc discharge between graphite electrodes under a relatively high pressure of hydrogen yields graphene flakes generally containing 2-4 layers in the inner wall region of the arc chamber. The graphene flakes so obtained have been characterized by X-ray diffraction, atomic force microscopy, transmission electron microscopy, and Raman spectroscopy. The method is eminently suited to dope graphene with boron and nitrogen by carrying out arc discharge in the presence of diborane and pyridine respectively.

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It is shown that prop-2-ynyl esters are useful protecting groups for carboxylic acids and that they are selectively deprotected in the presence of other esters on treatment with tetrathiomolybdate under mild conditions.

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In this paper an attempt has been made to evaluate the spatial variability of the depth of weathered and engineering bedrock in Bangalore, south India using Multichannel Analysis of Surface Wave (MASW) survey. One-dimensional MASW survey has been carried out at 58 locations and shear-wave velocities are measured. Using velocity profiles, the depth of weathered rock and engineering rock surface levels has been determined. Based on the literature, shear-wave velocity of 330 ± 30 m/s for weathered rock or soft rock and 760 ± 60 m/s for engineering rock or hard rock has been considered. Depths corresponding to these velocity ranges are evaluated with respect to ground contour levels and top surface levels have been mapped with an interpolation technique using natural neighborhood. The depth of weathered rock varies from 1 m to about 21 m. In 58 testing locations, only 42 locations reached the depths which have a shear-wave velocity of more than 760 ± 60 m/s. The depth of engineering rock is evaluated from these data and it varies from 1 m to about 50 m. Further, these rock depths have been compared with a subsurface profile obtained from a two-dimensional (2-D) MASW survey at 20 locations and a few selected available bore logs from the deep geotechnical boreholes.

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Neural data are inevitably contaminated by noise. When such noisy data are subjected to statistical analysis, misleading conclusions can be reached. Here we attempt to address this problem by applying a state-space smoothing method, based on the combined use of the Kalman filter theory and the Expectation–Maximization algorithm, to denoise two datasets of local field potentials recorded from monkeys performing a visuomotor task. For the first dataset, it was found that the analysis of the high gamma band (60–90 Hz) neural activity in the prefrontal cortex is highly susceptible to the effect of noise, and denoising leads to markedly improved results that were physiologically interpretable. For the second dataset, Granger causality between primary motor and primary somatosensory cortices was not consistent across two monkeys and the effect of noise was suspected. After denoising, the discrepancy between the two subjects was significantly reduced.

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As the conventional MOSFET's scaling is approaching the limit imposed by short channel effects, Double Gate (DG) MOS transistors are appearing as the most feasible candidate in terms of technology in sub-45nm technology nodes. As the short channel effect in DG transistor is controlled by the device geometry, undoped or lightly doped body is used to sustain the channel. There exits a disparity in threshold voltage calculation criteria of undoped-body symmetric double gate transistors which uses two definitions, one is potential based and the another is charge based definition. In this paper, a novel concept of "crossover point'' is introduced, which proves that the charge-based definition is more accurate than the potential based definition.The change in threshold voltage with body thickness variation for a fixed channel length is anomalous as predicted by potential based definition while it is monotonous for charge based definition.The threshold voltage is then extracted from drain currant versus gate voltage characteristics using linear extrapolation and "Third Derivative of Drain-Source Current'' method or simply "TD'' method. The trend of threshold voltage variation is found same in both the cases which support charge-based definition.

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As the conventional MOSFETs scaling is approaching the limit imposed by short channel effects, Double Gate (DG) MOS transistors are appearing as the most feasible andidate in terms of technology in sub-45nm technology nodes. As the short channel effect in DG transistor is controlled by the device geometry, undoped or lightly doped body, is used to sustain the channel. There exits a disparity in threshold voltage calculation criteria of undoped-body symmetric double gate transistors which uses two definitions, one is potential based and the another is charge based definition. In this paper, a novel concept of "crossover point" is introduced, which proves that the charge-based definition is more accurate than the potential based definition. The change in threshold voltage with body thickness variation for a fixed channel length is anomalous as predicted by, potential based definition while it is monotonous for change based definition. The threshold voltage is then extracted from drain currant versus gate voltage characteristics using linear extrapolation and "Third Derivative of Drain-Source Current" method or simply "TD" method. The trend of threshold voltage variation is found some in both the cases which support charge-based definition.

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Direct precipitation of fine powders of lead zirconate titanate (PZT) in the complete range of solid solution, is investigated under hydrothermal conditions, starting from lead oxide and titania/zirconia mixed gels. The perovskite phase is formed in the temperature range of 165 – 340°C. Sequence of the hydrothermal reactions is studied by identifying the intermediate phases. The initial formation of PbO: TiO2 solid solution is followed by the reaction of the same with the remaining mixed gels giving rise to X-ray amorphous PZT phase. Further, through crystallite growth, the X-ray crystalline PZT is formed. This method can be extended for the preparation of PLZT powder as well. The resulting powders are sinterable to high density ceramics.

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A modified method has been developed for the deposition of transparent semiconducting thin films of tin oxide, involving the chemical vapour phase oxidation of tin iodide. These films show sheet resistances greater than 100 Ω/□ and an average optical transmission in the visible range exceeding 80%. The method avoids uncontrolled contamination, resulting in better reproducibility of the films. The films showed direct and indirect transitions and the possibility of an indirect forbidden transition. X-ray diffraction studies reveal that the films are polycrystalline. The low mobility values of the films have been attributed to the grain boundary scattering effect.