Effect of the Edge Type and Strain on the Structural, Electronic and Magnetic Properties of the BNRs

We present the effect of edge structures on the edge energy and stress of BN nanoribbons. Ab initio density functional calculations show that the armchair edge is lower in energy than the zigzag edge by 0.43 eV/angstrom. Both types of the edges are under the compressive stress. The zigzag edges are mechanically more stable than the armchair edges. Based on the calculated edge energies, the equilibrium shape of the BN flakes are found to be regular hexagonal, and dominated by the armchair edges. The zigzag ribbons are found to be half-metallic, whereas the armchair ribbons are semiconducting.

Strain induced phase transition in CdSe nanowires: Effect of size and temperature

Using all-atom molecular dynamics simulation, we have studied the effect of size and temperature on the strain induced phase transition of wurtzite CdSe nanowires. The wurtzite structure transforms into a five-fold coordinated structure under uniaxial strain along the c axis. Our results show that lower temperature and smaller size of the nanowires stabilize the five-fold coordinated phase which is not a stable structure in bulk CdSe. High reversibility of this transformation with a very small heat loss will make these nanowires suitable for building efficient nanodevices. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4734990]

An equivalent undercooling model to account for flow effect on binary alloy dendrite growth rate

A theoretical analysis is carried out to observe the influence of important flow parameters such as Nusselt number and Sherwood number on the tip speed of an equiaxed dendrite growing in a convecting alloy melt. The effect of thermal and solutal transfer at the interface due to convection is equated to an undercooling of the melt, and an expression is derived for this equivalent undercooling in terms of the flow Nusselt number and Sherwood number. Results for the equivalent undercooling are compared with corresponding numerical values obtained by performing simulations based on the enthalpy method. This method represents a relatively simple procedure to analyze the effects of melt convection on the growth rate of dendrites. (C) 2013 Elsevier Ltd. All rights reserved.

Effect of side confining walls on the growth rate of compressible mixing layers

Model free simulations are performed to study the effect of the presence of side wall in compressible mixing of two parallel dissimilar gaseous streams with significant temperature difference. The turbulence statistics shows the three dimensional nature of the flow with and without the presence of side walls. The presence of side wall neither makes the flow field two dimensional, nor suppresses three dimensional disturbances. However, the comparison of shear layer growth rate and wall pressures reveal a better match with the two dimensional simulation results. This better match is explained on the basis of formation of oblique structures due to the presence of side walls which also suppress the distribution of momentum in third direction making the pressures to be higher as compared with the case without side walls. (C) 2013 Elsevier Ltd. All rights reserved.

Effect of strain on electronic and thermoelectric properties of few layers to bulk MoS2

The sensitive dependence of the electronic and thermoelectric properties of MoS2 on applied strain opens up a variety of applications in the emerging area of straintronics. Using first-principles-based density functional theory calculations, we show that the band gap of a few layers of MoS2 can be tuned by applying normal compressive (NC) strain, biaxial compressive (BC) strain, and biaxial tensile (BT) strain. A reversible semiconductor-to-metal transition (S-M transition) is observed under all three types of strain. In the case of NC strain, the threshold strain at which the S-M transition occurs increases when the number of layers increase and becomes maximum for the bulk. On the other hand, the threshold strain for the S-M transition in both BC and BT strains decreases when the number of layers increase. The difference in the mechanisms for the S-M transition is explained for different types of applied strain. Furthermore, the effect of both strain type and the number of layers on the transport properties are also studied using Botzmann transport theory. We optimize the transport properties as a function of the number of layers and the applied strain. 3L- and 2L-MoS2 emerge as the most efficient thermoelectric materials under NC and BT strain, respectively. The calculated thermopower is large and comparable to some of the best thermoelectric materials. A comparison among the feasibility of these three types of strain is also discussed.

Effect of epitaxial strain on phase separation in thin films

In epitaxially grown alloy thin films, spinodal decomposition may be promoted or suppressed depending on the sign of the epitaxial strain. We study this asymmetry by extending Cahn's linear theory of spinodal decomposition to systems with a composition dependent lattice parameter and modulus (represented by Vegard's law coefficients, GRAPHICS] and y, respectively), and an imposed (epitaxial) strain (e). We show analytically (and confirm using simulations) that the asymmetric effect of epitaxial strains arises only in elastically inhomogeneous systems. Specifically, we find good agreement between analytical and simulation results for the wave number GRAPHICS] of the fastest growing composition fluctuation. The asymmetric effect due to epitaxial strain also extends to microstructure formation: our simulations show islands of elastically softer (harder) phase with (without) a favourable imposed strain. We discuss the implications of these results to GeSi thin films on Si and Ge substrates, as well as InGaAs films on GaAs substrates.

Effect of Anisotropy of Fibers on the Stress-Strain Response of Fiber-Reinforced Soil

Reinforcing soil with fibers is a useful method for improving the strength and settlement response of soil. The soil and fiber characteristics and their interaction are some of the major factors affecting the strength of reinforced soil. The fibers are usually randomly distributed in the soil, and their orientation has a significant effect on the behavior of the reinforced soil. In the paper, a study of the effect of anisotropic distribution of fibers on the stress-strain response is presented. Based on the concept of the modified Cam clay model, an analytical model was formulated for the fiber-reinforced soil, and the effect of fiber orientation on the stress-strain behavior of soil was studied in detail. The results show that, as the inclination of fibers with the horizontal plane increased, the contribution of fibers in improving the strength of fiber-reinforced soil decreased. The effect of fibers is maximum when they are in the direction of extension, and vice versa. (C) 2014 American Society of Civil Engineers.

Study on effect of optical wavelength on photo induced strain sensitivity in carbon nanotubes using fiber Bragg grating

In this work, the role of optical wavelength on the photo induced strain in carbon nanotubes (CNT) is probed using a Fiber Bragg Grating (FBG), upon exposure to infrared (IR) (21 mu epsilon mW(-1)) and visible (9 mu epsilon mW(-1)) radiations. The strain sensitivity in CNT is monitored over a smaller range (10(-3) to 10(-9) epsilon) by exposing to a low optical power varying in the range 10(-3) to 10(-6) W. In addition, the wavelength dependent response and recovery periods of CNT under IR (tau(rise) = 150 ms, tau(fall) = 280 ms) and visible (tau(rise) = 1.07 s, tau(fall) = 1.18 s) radiations are evaluated in detail. This study can be further extended to measure the sensitivity of nano-scale photo induced strains in nano materials and opens avenues to control mechanical actuation using various optical wavelengths.

Effect of H-2/CO Composition on Extinction Strain Rates of Counterflow Syngas Flames

This work presents a detailed experimental and numerical investigation of the effect of H-2/CO composition on extinction characteristics of premixed and nonpremixed syngas flames. Experimental measurements of local and global extinction strain rates in counterflow diffusion flames have been reported at atmospheric pressure for six different compositions of syngas fuel. The concentration of H-2 was varied from 5 to 20% with a 3% increment, and correspondingly, CO was decreased from 35 to 20% in steps of 3%. Particle imaging velocimetry has been used to determine the local extinction strain rates. Local extinction strain rates increased with an increase in the H-2/CO ratio in both nonpremixed and premixed flames. The predicted extinction strain rates for both nonpremixed and premixed counterflow flames using five different mechanisms available in the literature were compared with measurements. The Davis H-2/CO and Ranzi H-2/CO mechanisms predicted extinction strain rates within 10% of experimental values irrespective of the H-2/CO ratio. In the nonpremixed case, the Cl mechanism by Li et al., GRI 3.0, and the Ranzi H-2/CO mechanism predicted extinction strain rates well for low H-2/CO ratios (from 5:35 to 14:26) but deviated from experiments for higher H-2/CO values (17:23 and 20:20). In addition to kinetics, preferential diffusion effects were found to affect the reaction zone significantly and create distinct localized reaction zone structures in nonpremixed flames, which could contribute to discrepancies in extinction predictions.

Modeling of Effect of Nucleation Rate and Electrodes' Resistance on Discharge Characteristics of Lead-Acid Batteries

Classical models are not successful in describing discharge characteristics of a lead-acid battery when the current density is varied over a wide range. A model is developed in this work to overcome this lacuna by introducing into the standard models two mechanisms that have not been used earlier. Lead sulfate particles nucleate and grow on active materials of electrodes during discharge, resulting in coverage of active area. Increasing rate of discharge builds supersaturation of lead sulfate rapidly, and causes increased extents of nucleation and coverage. Electrodes behave almost like an insulator due to deposition of lead sulfate when active materials are converted to a critical extent, and this can stop discharge process. Influence of this mechanism is also rate dependent. The new model developed is tested against data on polarization behavior, and capacity drawn as a function of current. The model successfully predicts both polarization curves and Peukert behavior. The model is used to predict charge that can be drawn at a current after partial discharge at a different current. Model suggests that altering nucleation behavior can be useful in enhancing capacity available for discharge. (C) 2015 The Electrochemical Society.