Search results for: lattice%20equation

Authors: Ebtesam. E. Ateia, L. M. Salah, A. H. El-Bassuony

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The aim of the presented study was the possibility of developing a nanosized material with enhanced structural properties that was suitable for many applications. Nanostructure ferrite of composition Ni0.5 Zn0.5 Cr0.1 Fe1.9 O4 were prepared by sol–gel, co-precipitation, citrate-gel, flash and oxalate precursor methods. The Structural and micro structural analysis of the investigated samples were carried out. It was observed that the lattice parameter of cubic spinel was constant, and the positions of both tetrahedral and the octahedral bands had a fixed position. The values of the lattice parameter had a significant role in determining the stoichiometric cation distribution of the composition.The average crystalline sizes of the investigated samples were from 16.4 to 69 nm. Discussion was made on the basis of a comparison of average crystallite size of the investigated samples, indicating that the co-precipitation method was the the effective one in producing small crystallite sized samples.

Keywords: chemical preparation, ferrite, grain size, nanocomposites, sol-gel

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Authors: K. R. Phaneesh, Anirudh Bhat, G. Mukherjee, K. T. Kashyap

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Extensive Monte Carlo Potts model simulations were performed on 2D square lattice to investigate the effects of simulated higher temperatures effects on grain growth kinetics. A range of simulation temperatures (KTs) were applied on a matrix of size 10002 with Q-state 64, dispersed with a wide range of second phase particles, ranging from 0.001 to 0.1, and then run to 100,000 Monte Carlo steps. The average grain size, the largest grain size and the grain growth exponent were evaluated for all particle fractions and simulated temperatures. After evaluating several growth parameters, the critical temperature for a square lattice, with eight nearest neighbors, was found to be KTs = 0.4.

Keywords: average grain size, critical temperature, grain growth exponent, Monte Carlo steps

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Authors: Seungho Shin, Keunwoo Choi, Ali Akbar, Sukkee Um

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In this study, the nanoscale transport properties and catalyst utilization of vertically aligned carbon nanotube (VACNT) catalyst layers are computationally predicted by the three-dimensional lattice Boltzmann simulation based on the quasi-random nanostructural model in pursuance of fuel cell catalyst performance improvement. A series of catalyst layers are randomly generated with statistical significance at the 95% confidence level to reflect the heterogeneity of the catalyst layer nanostructures. The nanoscale gas transport phenomena inside the catalyst layers are simulated by the D3Q19 (i.e., three-dimensional, 19 velocities) lattice Boltzmann method, and the corresponding mass transport characteristics are mathematically modeled in terms of structural properties. Considering the nanoscale reactant transport phenomena, a transport-based effective catalyst utilization factor is defined and statistically analyzed to determine the structure-transport influence on catalyst utilization. The tortuosity of the reactant mass transport path of VACNT catalyst layers is directly calculated from the streaklines. Subsequently, the corresponding effective mass diffusion coefficient is statistically predicted by applying the pre-estimated tortuosity factors to the Knudsen diffusion coefficient in the VACNT catalyst layers. The statistical estimation results clearly indicate that the morphological structures of VACNT catalyst layers reduce the tortuosity of reactant mass transport path when compared to conventional catalyst layer and significantly improve consequential effective mass diffusion coefficient of VACNT catalyst layer. Furthermore, catalyst utilization of the VACNT catalyst layer is substantially improved by enhanced mass diffusion and electric current paths despite the relatively poor interconnections of the ion transport paths.

Keywords: Lattice Boltzmann method, nano transport phenomena, polymer electrolyte fuel cells, vertically aligned carbon nanotube

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Authors: Salman Piri

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In this study, a two-dimensional lattice Boltzmann method (LBM) was considered for the numerical simulation of fluid flow in a channel. Also, the Lagrangian method was used for particle tracking in one-way coupling. Three hundred spherical particles with specific diameters were released in the channel entry and an elliptical object was placed in the channel for flow obstruction. The effect of gravity, the drag force, the Saffman lift and the Brownian forces were evaluated in the particle motion trajectories. Also, the effect of the geometrical parameter, ellipse aspect ratio, and the flow characteristic or Reynolds number was surveyed for the transport and deposition of particles. Moreover, the influence of particle diameter between 0.01 and 10 µm was investigated. Results indicated that in small Reynolds, more inertial and gravitational trapping occurred on the obstacle surface for particles with larger diameters. Whereas, for nano-particles, influenced by Brownian diffusion and vortices behind the obstacle, the inertial and gravitational mechanisms were insignificant and diffusion was the dominant deposition mechanism. In addition, in Reynolds numbers larger than 400, there was no significant difference between the deposition of finer and larger particles. Also, in higher aspect ratios of the ellipse, more inertial trapping occurred for particles of larger diameter (10 micrometers), while in lower cases, interception and gravitational mechanisms were dominant.

Keywords: ellipse aspect elito, particle tracking diffusion, lattice boltzman method, larangain particle tracking

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Authors: M. Yousaf, S. Usman

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The present study focused on the investigation of the effects of roughness elements on heat transfer during natural convection in a rectangular cavity using a numerical technique. Roughness elements were introduced on the bottom hot wall with a normalized amplitude (A*/H) of 0.1. Thermal and hydrodynamic behavior was studied using a computational method based on Lattice Boltzmann method (LBM). Numerical studies were performed for a laminar natural convection in the range of Rayleigh number (Ra) from 103 to 106 for a rectangular cavity of aspect ratio (L/H) 2 with a fluid of Prandtl number (Pr) 1.0. The presence of the sinusoidal roughness elements caused a minimum to the maximum decrease in the heat transfer as 7% to 17% respectively compared to the smooth enclosure. The results are presented for mean Nusselt number (Nu), isotherms, and streamlines.

Keywords: natural convection, Rayleigh number, surface roughness, Nusselt number, Lattice Boltzmann method

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Authors: Atul K. Desai, Hemal J. Shah

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The tall windmill towers are designed as monopole tower or lattice tower. In the present research, a 125-meter high hybrid tower which is a combination of lattice and monopole type is proposed. The response of hybrid tower is compared with conventional monopole tower. The towers were analyzed in finite element method software considering nonlinear seismic time history load. The synthetic seismic time history for different soil is derived using the SeismoARTIF software. From the present research, it is concluded that, in the hybrid tower, we are not getting resonance condition. The base shear is less in hybrid tower compared to monopole tower for different soil conditions.

Keywords: dynamic analysis, hybrid wind mill tower, resonance condition, synthetic time history

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Authors: František Včelař, Zuzana Pátíková

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Recently a new type of very general relational structures, the so called (L-)complete propelattices, was introduced. These significantly generalize complete lattices and completely lattice L-ordered sets, because they do not assume the technically very strong property of transitivity. For these structures also the main part of the original Tarski’s fixed point theorem holds for (L-fuzzy) isotone maps, i.e., the part which concerns the existence of fixed points and the structure of their set. In this paper, fundamental properties of (L-)complete propelattices are recalled and the so called L-fuzzy relatively isotone maps are introduced. For these maps it is proved that they also have fixed points in L-complete propelattices, even if their set does not have to be of an awaited analogous structure of a complete propelattice.

Keywords: fixed point, L-complete propelattice, L-fuzzy (relatively) isotone map, residuated lattice, transitivity

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Authors: Bing Chen, Xiang Ni, Eric Li

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With the population ageing, the number of patients suffering from chronic diseases is increasing, among which stroke is a high incidence for the elderly. In addition, there is a gradual increase in the number of patients with orthopedic or neurological conditions such as spinal cord injuries, nerve injuries, and other knee injuries. These diseases are chronic, with high recurrence and complications, and normal walking is difficult for such patients. Nowadays, robotic knee exoskeletons have been developed for individuals with knee impairments. However, the currently available robotic knee exoskeletons are generally developed with heavyweight, which makes the patients uncomfortable to wear, prone to wearing fatigue, shortening the wearing time, and reducing the efficiency of exoskeletons. Some lightweight materials, such as carbon fiber and titanium alloy, have been used for the development of robotic knee exoskeletons. However, this increases the cost of the exoskeletons. This paper illustrates the design of a new ultra-light and ultra-stiff truss type of lattice structure. The lattice structures are arranged in a fan shape, which can fit well with circular arc surfaces such as circular holes, and it can be utilized in the design of rods, brackets, and other parts of a robotic knee exoskeleton to reduce the weight. The metamaterial is formed by continuous arrangement and combination of small truss structure unit cells, which changes the diameter of the pillar section, geometrical size, and relative density of each unit cell. It can be made quickly through additive manufacturing techniques such as metal 3D printing. The unit cell of the truss structure is small, and the machined parts of the robotic knee exoskeleton, such as connectors, rods, and bearing brackets, can be filled and replaced by gradient arrangement and non-uniform distribution. Under the condition of satisfying the mechanical properties of the robotic knee exoskeleton, the weight of the exoskeleton is reduced, and hence, the patient’s wearing fatigue is relaxed, and the wearing time of the exoskeleton is increased. Thus, the efficiency and wearing comfort, and safety of the exoskeleton can be improved. In this paper, a brief description of the hardware design of the prototype of the robotic knee exoskeleton is first presented. Next, the design of the ultra-light and ultra-stiff truss type of lattice structures is proposed, and the mechanical analysis of the single-cell unit is performed by establishing the theoretical model. Additionally, simulations are performed to evaluate the maximum stress-bearing capacity and compressive performance of the uniform arrangement and gradient arrangement of the cells. Finally, the static analysis is performed for the cell-filled rod and the unmodified rod, respectively, and the simulation results demonstrate the effectiveness and feasibility of the designed ultra-light and ultra-stiff truss type of lattice structures. In future studies, experiments will be conducted to further evaluate the performance of the designed lattice structures.

Keywords: additive manufacturing, lattice structures, metamaterial, robotic knee exoskeleton

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Authors: Mustafa Arda, Metin Aydogdu

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Carbon nanotubes (CNTs) have many possible application areas because of their superior physical properties. Nonlocal Theory, which unlike the classical theories, includes the size dependency. Nonlocal Stress and Strain Gradient approaches can be used in nanoscale static and dynamic analysis. In the present study, torsional vibration of CNTs was investigated according to nonlocal stress and strain gradient theories. Effects of the small scale parameters to the non-dimensional frequency were obtained. Results were compared with the Molecular Dynamics Simulation and Lattice Dynamics. Strain Gradient Theory has shown more weakening effect on CNT according to the Stress Gradient Theory. Combination of both theories gives more acceptable results rather than the classical and stress or strain gradient theory according to Lattice Dynamics.

Keywords: torsional vibration, carbon nanotubes, nonlocal gradient theory, stress, strain

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Authors: Annunziata D’Orazio, Arash Karimipour, Iman Moradi

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The size and arrangement of the obstacles in the porous media has an influential effect on the fluid flow and heat transfer, even in the same porosity. Regarding to this, in the present study, several different amounts of obstacles, in both regular and stagger arrangements, in the analogous porosity have been simulated through a channel. In order to compare the effect of stagger and regular arrangements, as well as different quantity of obstacles in the same porosity, on fluid flow and heat transfer. In the present study, the Single Relaxation Time Lattice Boltzmann Method, with Bhatnagar-Gross-Ktook (BGK) approximation and D2Q9 model, is implemented for the numerical simulation. Also, the temperature field is modeled through a Double Distribution Function (DDF) approach. Results are presented in terms of velocity and temperature fields, streamlines, percentage of pressure drop and Nusselt number of the obstacles walls. Also, the correlation between tortuosity and Nusselt number of the obstacles walls, for both regular and staggered arrangements, has been proposed. On the other hand, the results illustrated that by increasing the amount of obstacles, as well as changing their arrangement from regular to staggered, in the same porosity, the rate of tortuosity and Nusselt number of the obstacles walls increased.

Keywords: lattice boltzmann method, heat transfer, porous media, pore-scale, porosity, tortuosity

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Authors: Jan Schmidt, Pierre Köhring

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Permanently excited machines are set up with magnets that are made of highly energetic magnetic materials. Inherently, the permanent magnets warm up while the machine is operating. With an increasing temperature, the electromotive force and hence the degree of efficiency decrease. The reasons for this are slot harmonics and distorted armature currents arising from frequency inverter operation. To prevent or avoid demagnetizing of the permanent magnets it is necessary to ensure that the magnets do not excessively heat up. Demagnetizations of permanent magnets are irreversible and a breakdown of the electrical machine is inevitable. For the design of an electrical machine, the knowledge of the behavior of heating under operating conditions of the permanent magnet is of crucial importance. Therefore, a calculation model is presented with which the machine designer can easily calculate the eddy current losses in the magnetic material.

Keywords: analytical model, eddy current, losses, lattice network, permanent magnet

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Authors: Athmane Bakhta, Sebastien Leclaire, David Vidal, Francois Bertrand, Mohamed Cheriet

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This work presents a new three-dimensional variational model proposed for the simulation of ink seepage into paper sheets at the fiber level. The model, inspired by the Hising model, takes into account a finite volume of ink and describes the system state through gravity, cohesion, and adhesion force interactions. At the mesoscopic scale, the paper substrate is modeled using a discretized fiber structure generated using a numerical deposition procedure. A modified Monte Carlo method is introduced for the simulation of the ink dynamics. Besides, a multiphase lattice Boltzmann method is suggested to fine-tune the mesoscopic variational model parameters, and it is shown that the ink seepage behaviors predicted by the proposed model can resemble those predicted by a method relying on first principles.

Keywords: fibrous media, lattice Boltzmann, modelling and simulation, Monte Carlo, variational model

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Authors: Mohsen Sanayei, Jerzy Szpunar

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The present study investigates the effects of deformation strain and annealing temperature on the formation of twin boundaries, deformation and recrystallization texture evolution and grain boundary networks and connectivity. The resulting microstructures were characterized using Electron Backscatter Diffraction (EBSD) and X-Ray Diffraction (XRD) both immediately following small amount of deformation and after short time annealing at high temperature to correlate the micro and macro texture evolution of these alloys. Furthermore, this study showed that the process of grain boundary engineering, consisting cycles of deformation and annealing, is found to substantially reduce the mass and size of random boundaries and increase the proportion of low Coincidence Site Lattice (CSL) grain boundaries.

Keywords: coincidence site lattice, grain boundary engineering, electron backscatter diffraction, texture, x-ray diffraction

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Authors: Hamad R. Jappor, Zeyad Adnan Saleh, Mudar A. Abdulsattar

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The ab initio restricted Hartree-Fock method is used to simulate the electronic structure of indium phosphide (InP) nanocrystals (NCs) (216-738 atoms) with sizes ranging up to about 2.5 nm in diameter. The calculations are divided into two parts, surface, and core. The oxygenated (001)-(1×1) facet that expands with larger sizes of nanocrystals is investigated to determine the rule of the surface in nanocrystals electronic structure. Results show that lattice constant and ionicity of the core part show decreasing order as nanocrystals grow up in size. The smallest investigated nanocrystal is 1.6% larger in lattice constant and 131.05% larger in ionicity than the converged value of largest investigated nanocrystal. Increasing nanocrystals size also resulted in an increase of core cohesive energy (absolute value), increase of core energy gap, and increase of core valence. The surface states are found mostly non-degenerated because of the effect of surface discontinuity and oxygen atoms. Valence bandwidth is wider on the surface due to splitting and oxygen atoms. The method also shows fluctuations in the converged energy gap, valence bandwidth and cohesive energy of core part of nanocrystals duo to shape variation. The present work suggests the addition of ionicity and lattice constant to the quantities that are affected by quantum confinement phenomenon. The method of the present model has threefold results; it can be used to approach the electronic structure of crystals bulk, surface, and nanocrystals.

Keywords: InP, nanocrystals core, ionicity, Hartree-Fock method, large unit cell

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Authors: Noor Ul Ain Bhatti, M. Junaid Khan, Javed Ahmad, Murtaza Saleem, Shahid M. Ramay, Saadat A. Siddiqi

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Manganese oxide is being recently used as electrode material for rechargeable batteries. In this study, Al incorporated Mn₂O₃ compositions were synthesized to study the effect of Al doping on electrochemical performance of host material. Structural studies were carried out using X-ray diffraction analysis to confirm the phase stability and explore the lattice parameters, crystallite size, lattice strain, density and cell volume. Morphology and composition were analyzed using field emission scanning electron microscope and energy dispersive X-ray spectroscopy, respectively. Dynamic light scattering analysis was performed to observe the average particle size of the compositions. FTIR measurements exhibit the O-Al-O and O-Mn-O and Al-O bonding and with increasing the concentration of Al, the vibrational peaks of Mn-O become sharper. An enhanced electrochemical performance was observed in compositions with higher Al content.

Keywords: Mn2O3, electrode materials, energy storage and conversion, electrochemical performance

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Authors: H. Baltache, M. El Amine. Monir, R. Khenata, D. Rached, T. Seddik

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The first principles calculations based on the density functional theory (DFT) by using the full-potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA) in order to investigate the structural and electronic properties of Cd1-xVxS alloy at x = 0.25 in zincblende structure. For the structural properties, we have calculated the equilibrium lattice parameters, such as lattice constant, bulk modulus and first pressure derivatives of the bulk modulus. From the electronic structure, we obtain that Cd0.75V0.25S alloy is nearly half-metallic. The analysis of the density of states (DOS) curves allow to evaluate the spin-exchange splitting energies Δx(d) and Δx(pd) that are generated by V-3d states, where the effective potential for spin-down case is attractive than for spin-up case. Calculations of the exchange constants N0α (valence band) and N0β (conduction band) are served to describe the magnetic behavior of the compounds.

Keywords: first-principles calculations, structural properties, electronic properties

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Authors: Emre Kara, Ali Kurşun, Halil Aykul

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The lightweight sandwiches obtained with the use of various core materials such as foams, honeycomb, lattice structures etc., which have high energy absorbing capacity and high strength to weight ratio, are suitable for several applications in transport industry (automotive, aerospace, shipbuilding industry) where saving of fuel consumption, load carrying capacity increase, safety of vehicles and decrease of emission of harmful gases are very important aspects. While the sandwich structures with foams and honeycombs have been applied for many years, there is a growing interest on a new generation sandwiches with micro lattice cores. In order to produce these core structures, various production methods were created with the development of the technology. One of these production technologies is an additive manufacturing technique called selective laser sintering/melting (SLS/SLM) which is very popular nowadays because of saving of production time and achieving the production of complex topologies. The static bending and the dynamic low velocity impact tests of the sandwiches with carbon fiber/epoxy skins and the micro lattice cores produced via SLS/SLM were already reported in just a few studies. The goal of this investigation was the analysis of the flexural response of the sandwiches consisting of glass fiber reinforced plastic (GFRP) skins and the micro lattice cores manufactured via SLS under thermo-mechanical loads in order to compare the results in terms of peak load and absorbed energy values respect to the effect of core cell size, temperature and support span length. The micro lattice cores were manufactured using SLS technology that creates the product drawn by a 3D computer aided design (CAD) software. The lattice cores which were designed as body centered cubic (BCC) model having two different cell sizes (d= 2 and 2.5 mm) with the strut diameter of 0.3 mm were produced using titanium alloy (Ti6Al4V) powder. During the production of all the core materials, the same production parameters such as laser power, laser beam diameter, building direction etc. were kept constant. Vacuum Infusion (VI) method was used to produce skin materials, made of [0°/90°] woven S-Glass prepreg laminates. The combination of the core and skins were implemented under VI. Three point bending tests were carried out by a servo-hydraulic test machine with different values of support span distances (L = 30, 45, and 60 mm) under various temperature values (T = 23, 40 and 60 °C) in order to analyze the influences of support span and temperature values. The failure mode of the collapsed sandwiches has been investigated using 3D computed tomography (CT) that allows a three-dimensional reconstruction of the analyzed object. The main results of the bending tests are: load-deflection curves, peak force and absorbed energy values. The results were compared according to the effect of cell size, support span and temperature values. The obtained results have particular importance for applications that require lightweight structures with a high capacity of energy dissipation, such as the transport industry, where problems of collision and crash have increased in the last years.

Keywords: light-weight sandwich structures, micro lattice cores, selective laser sintering, transport application

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Authors: Liyew Yizengaw Yitayih

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This nanotechnology study focuses on how potassium ions (K+) affect lithium-ion (Li-ion) battery performance. By adding potassium ions (K+) to the lithium tin oxide (LiSnO) anode and employing styrene-butadiene rubber (SBR) as a binder, the doping of K+ was specifically studied. The methods employed in this study include computer modeling and simulation, material fabrication, and electrochemical characterization. The potassium ions (Li+) were successfully doped into the LiSnO lattice during charge/discharge cycles, which increased the lithium-ion diffusivity and electrical conductivity within the anode. However, it was found that internal doping of potassium ions (K+) into the LiSnO lattice occurred at high potassium ion concentrations (>16.6%), which hampered lithium ion transfer because of repulsion and physical blockage. The electrochemical efficiency of lithium-ion batteries was improved by this comprehensive study's presentation of potassium ions' (K+) potential advantages when present in the appropriate concentrations in electrode materials.

Keywords: lithium-ion battery, LiSnO anode, potassium doping, lithium-ion diffusivity, electronic conductivity

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Authors: J. van Vuuren, D. J. van Vuuren, R. Muigai

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In recent times, South Africa has experienced extensive droughts that created the need for reliable small water reservoirs. These reservoirs have comparatively quick fabrication and installation times compared to market alternatives. An elevated water tank has inherent potential energy, resulting in that no additional water pumps are required to sustain water pressure at the outlet point – thus ensuring that, without electricity, a water source is available. The initial construction formwork and the complex geometric shape of concrete towers that requires casting can become time-consuming, rendering steel towers preferable. Reinforced concrete foundations, cast in advance, are required to be of sufficient strength. Thereafter, the prefabricated steel supporting structure and tank, which consist of steel panels, can be assembled and erected on site within a couple of days. Due to the time effectiveness of this system, it has become a popular solution to aid drought-stricken areas. These sites are normally in rural, schools or farmland areas. As these tanks can contain up to 2000kL (approximately 19.62MN) of water, combined with supporting lattice steel structures ranging between 5m and 30m in height, failure of one of the supporting members will result in system failure. Thus, there is a need to gain a comprehensive understanding of the operation conditions because of wind loadings on both the tank and the supporting structure. The aim of the research is to investigate the relationship between the theoretical wind loading on a lattice steel tower in combination with an elevated sectional steel tank, and the current wind loading codes, as applicable to South Africa. The research compares the respective design parameters (both theoretical and wind loading codes) whereby FEA analyses are conducted on the various design solutions. The currently available wind loading codes are not sufficient to design slender cantilever latticed steel towers that support elevated water storage tanks. Numerous factors in the design codes are not comprehensively considered when designing the system as these codes are dependent on various assumptions. Factors that require investigation for the study are; the wind loading angle to the face of the structure that will result in maximum load; the internal structural effects on models with different bracing patterns; the loading influence of the aspect ratio of the tank; and the clearance height of the tank on the structural members. Wind loads, as the variable that results in the highest failure rate of cantilevered lattice steel tower structures, require greater understanding. This study aims to contribute towards the design process of elevated steel tanks with lattice tower supporting structures.

Keywords: aspect ratio, bracing patterns, clearance height, elevated steel tanks, lattice steel tower, wind loads

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Authors: Hong Seung Kim, Chang Hoi Kim, Lili Yue

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Single-phase, high band gap energy Zn0.5Mg0.5O films were grown under oxygen pressure, using pulse laser deposition with a Zn0.5Mg0.5O target. Structural characterization studies revealed that the crystal structures of the ZnX-1MgXO films could be controlled via changes in the oxygen pressure. TEM analysis showed that the thickness of the deposited Zn1-xMgxO thin films was 50–75 nm. As the oxygen pressure increased, we found that one axis of the crystals did not show a very significant increase in the crystallization compared with that observed at low oxygen pressure. The X-ray diffraction peak intensity for the hexagonal-ZnMgO (002) plane increased relative to that for the cubic-ZnMgO (111) plane. The corresponding c-axis of the h-ZnMgO lattice constant increased from 5.141 to 5.148 Å, and the a-axis of the c-ZnMgO lattice constant decreased from 4.255 to 4.250 Å. EDX analysis showed that the Mg content in the mixed-phase ZnMgO films decreased significantly, from 54.25 to 46.96 at.%. As the oxygen pressure was increased from 100 to 150 mTorr, the absorption edge red-shifted from 3.96 to 3.81 eV; however, a film grown at the highest oxygen pressure tested here (200 mTorr).

Keywords: MgO, UV LED, ZnMgO, ZnO

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Authors: L. Foudia, K. Haddadi, M. Reffas

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First principles study of structural, elastic, electronic and optical properties of the monoclinic perovskite type ScRhO₃ has been reported using the pseudo-potential plane wave method within the local density approximation. The calculated lattice parameters, including the lattice constants and angle β, are in excellent agreement with the available experimental data, which proving the reliability of the chosen theoretical approach. Pressure dependence up to 20 GPa of the single crystal and polycrystalline elastic constants has been investigated in details using the strain-stress approach. The mechanical stability, ductility, average elastic wave velocity, Debye temperature and elastic anisotropy were also assessed. Electronic band structure and density of states (DOS) demonstrated its semiconducting nature showing a direct band gap of 1.38 eV. Furthermore, several optical properties, such as absorption coefficient, reflectivity, refractive index, dielectric function, optical conductivity and electron energy loss function, have been calculated for radiation up to 40 eV.

Keywords: ab-initio, perovskite, DFT, band gap

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Authors: Nikhil Jain, Yang Xu, Bin Yu

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The material behavior of graphene, a single layer of carbon lattice, is extremely sensitive to its dielectric environment. We demonstrate improvement in electronic performance of graphene nanowire interconnects with full encapsulation by lattice-matching, chemically inert, 2D layered insulator hexagonal boron nitride (h- BN). A novel layer-based transfer technique is developed to construct the h-BN/MLG/h-BN heterostructures. The encapsulated graphene wires are characterized and compared with that on SiO2 or h-BN substrate without passivating h-BN layer. Significant improvements in maximum current-carrying density, breakdown threshold, and power density in encapsulated graphene wires are observed. These critical improvements are achieved without compromising the carrier transport characteristics in graphene. Furthermore, graphene wires exhibit electrical behavior less insensitive to ambient conditions, as compared with the non-passivated ones. Overall, h-BN/graphene/h- BN heterostructure presents a robust material platform towards the implementation of high-speed carbon-based interconnects.

Keywords: two-dimensional nanosheet, graphene, hexagonal boron nitride, heterostructure, interconnects

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Authors: L. Foudia, K. Haddadi, M. Reffas

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First principles study of structural, elastic, electronic and optical properties of the monoclinic perovskite type ScRhO₃ has been reported using the pseudo-potential plane wave method within the local density approximation. The calculated lattice parameters, including the lattice constants and angle β are in excellent agreement with the available experimental data, which proving the reliability of the chosen theoretical approach. Pressure dependence up to 20 GPa of the single crystal and polycrystalline elastic constants has been investigated in details using the strain-stress approach. The mechanical stability, ductility, average elastic wave velocity, Debye temperature and elastic anisotropy were also assessed. Electronic band structure and density of states (DOS) demonstrated its semiconducting nature showing a direct band gap of 1.38 eV. Furthermore, several optical properties, such as absorption coefficient, reflectivity, refractive index, dielectric function, optical conductivity and electron energy loss function have been calculated for radiation up to 40 eV.

Keywords: ab-initio, perovskite, DFT, band gap.

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Authors: M. Khalfa, H. Khachai, F. Chiker, K. Bougherara, R. Khenata, G. Murtaza, M. Harmel

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A theoretical study of structural, elastic, electronic and thermodynamic properties of Fe2VX, (with X = Al and Ga), were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbitals method. For exchange and correlation potential we used both generalized-gradient approximation (GGA) and local-density approximation (LDA). Our calculated ground state properties like as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA approximation, and these results agree very well with the available experimental and theoretical data. Further, prediction of the thermal effects on some macroscopic properties of Fe2VAl and Fe2VGa are given in this paper using the quasi-harmonic Debye model in which the lattice vibrations are taken into account. We have obtained successfully the variations of the primitive cell volume, volume expansion coefficient, heat capacities and Debye temperature with pressure and temperature in the ranges of 0–40 GPa and 0–1500 K.

Keywords: full Heusler, FP-LAPW, electronic properties, thermal properties

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Authors: Nikhil Jain, Bin Yu

Abstract:

The material behavior of graphene, a single layer of carbon lattice, is extremely sensitive to its dielectric environment. We demonstrate improvement in electronic performance of graphene nanowire interconnects with full encapsulation by lattice-matching, chemically inert, 2D layered insulator hexagonal boron nitride (h-BN). A novel layer-based transfer technique is developed to construct the h-BN/MLG/h-BN heterostructures. The encapsulated graphene wires are characterized and compared with that on SiO2 or h-BN substrate without passivating h-BN layer. Significant improvements in maximum current-carrying density, breakdown threshold, and power density in encapsulated graphene wires are observed. These critical improvements are achieved without compromising the carrier transport characteristics in graphene. Furthermore, graphene wires exhibit electrical behavior less insensitive to ambient conditions, as compared with the non-passivated ones. Overall, h-BN/graphene/h-BN heterostructure presents a robust material platform towards the implementation of high-speed carbon-based interconnects.

Keywords: two-dimensional nanosheet, graphene, hexagonal boron nitride, heterostructure, interconnects

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Authors: Ali Abdul Kadhim, Fue Lien

Abstract:

Solid particle distribution on an impingement surface has been simulated utilizing a graphical processing unit (GPU). In-house computational fluid dynamics (CFD) code has been developed to investigate a 3D turbulent impinging jet using the lattice Boltzmann method (LBM) in conjunction with large eddy simulation (LES) and the multiple relaxation time (MRT) models. This paper proposed an improvement in the LBM-cellular automata (LBM-CA) probabilistic method. In the current model, the fluid flow utilizes the D3Q19 lattice, while the particle model employs the D3Q27 lattice. The particle numbers are defined at the same regular LBM nodes, and transport of particles from one node to its neighboring nodes are determined in accordance with the particle bulk density and velocity by considering all the external forces. The previous models distribute particles at each time step without considering the local velocity and the number of particles at each node. The present model overcomes the deficiencies of the previous LBM-CA models and, therefore, can better capture the dynamic interaction between particles and the surrounding turbulent flow field. Despite the increasing popularity of LBM-MRT-CA model in simulating complex multiphase fluid flows, this approach is still expensive in term of memory size and computational time required to perform 3D simulations. To improve the throughput of each simulation, a single GeForce GTX TITAN X GPU is used in the present work. The CUDA parallel programming platform and the CuRAND library are utilized to form an efficient LBM-CA algorithm. The methodology was first validated against a benchmark test case involving particle deposition on a square cylinder confined in a duct. The flow was unsteady and laminar at Re=200 (Re is the Reynolds number), and simulations were conducted for different Stokes numbers. The present LBM solutions agree well with other results available in the open literature. The GPU code was then used to simulate the particle transport and deposition in a turbulent impinging jet at Re=10,000. The simulations were conducted for L/D=2,4 and 6, where L is the nozzle-to-surface distance and D is the jet diameter. The effect of changing the Stokes number on the particle deposition profile was studied at different L/D ratios. For comparative studies, another in-house serial CPU code was also developed, coupling LBM with the classical Lagrangian particle dispersion model. Agreement between results obtained with LBM-CA and LBM-Lagrangian models and the experimental data is generally good. The present GPU approach achieves a speedup ratio of about 350 against the serial code running on a single CPU.

Keywords: CUDA, GPU parallel programming, LES, lattice Boltzmann method, MRT, multi-phase flow, probabilistic model

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Authors: Navneet Dabra, Baljinder Kaur, Lakhbir Singh, V. Annapu Reddy, R. Nath, Dae-Yong Jeong, Jasbir S. Hundal

Abstract:

The ferroelectric properties of fused potassium nitrate (KNO3)- polyvinyl alcohol (PVA) composite films have been investigated. The composite films of KNO3-PVA have been prepared by solvant cast technique and then fused over the brass substrate. The ferroelectric hysteresis loops (P-E) have been obtained at room temperature using modified Sawyer-Tower circuit. Percentage of back switching and differential dielectric constant has been derived from P-V loops. The x-ray diffraction (XRD) studies confirm the formation of ferroelectric phase (phase III) in these composite films. The AFM and FE-SEM studies have been used to study the surface morphology of these composite films. The values of remanemt polarization, coercive field, back switching, crystallite size, lattice parameters, and surface roughness have been estimated and correlated.

Keywords: ferroelectric polymer composite, remanemt polarization, back switching, crystallite size, lattice parameters and surface roughness

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Authors: Nir Schreiber, Reuven Cohen, Simi Haber

Abstract:

The Potts model has been widely explored in the literature for the last few decades. While many analytical and numerical results concern with the traditional two site interaction model in various geometries and dimensions, little is yet known about models where more than two spins simultaneously interact. We consider a ferromagnetic four site interaction Potts model on the square lattice (FFPS), where the four spins reside in the corners of an elementary square. Each spin can take an integer value 1,2,...,q. We write the partition function as a sum over clusters consisting of monochromatic faces. When the number of faces becomes large, tracing out spin configurations is equivalent to enumerating large lattice animals. It is known that the asymptotic number of animals with k faces is governed by λᵏ, with λ ≈ 4.0626. Based on this observation, systems with q < 4 and q > 4 exhibit a second and first order phase transitions, respectively. The transition nature of the q = 4 case is borderline. For any q, a critical giant component (GC) is formed. In the finite order case, GC is simple, while it is fractal when the transition is continuous. Using simple equilibrium arguments, we obtain a (zero order) bound on the transition point. It is claimed that this bound should apply for other lattices as well. Next, taking into account higher order sites contributions, the critical bound becomes tighter. Moreover, for q > 4, if corrections due to contributions from small clusters are negligible in the thermodynamic limit, the improved bound should be exact. The improved bound is used to relate the critical point to the finite correlation length. Our analytical predictions are confirmed by an extensive numerical study of FFPS, using the Wang-Landau method. In particular, the q=4 marginal case is supported by a very ambiguous pseudo-critical finite size behavior.

Keywords: entropic sampling, lattice animals, phase transitions, Potts model

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Authors: Nadeem Akhtar, Hira Javed

Abstract:

An important aspect of research is literature survey. Availability of a large amount of literature across different domains triggers the need for optimized systems which provide relevant literature to researchers. We propose a search system based on keywords for text documents. This experimental approach provides a hierarchical structure to the document corpus. The documents are labelled with keywords using KEA (Keyword Extraction Algorithm) and are automatically organized in a lattice structure using Formal Concept Analysis (FCA). This groups the semantically related documents together. The hierarchical structure, based on keywords gives out only those documents which precisely contain them. This approach open doors for multi-domain research. The documents across multiple domains which are indexed by similar keywords are grouped together. A hierarchical relationship between keywords is obtained. To signify the effectiveness of the approach, we have carried out the experiment and evaluation on Semeval-2010 Dataset. Results depict that the presented method is considerably successful in indexing of scientific papers.

Keywords: formal concept analysis, keyword extraction algorithm, scientific documents, lattice

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Authors: G. Farkas, K. Mathis, J. Pilch, P. Minarik

Abstract:

Deformation mechanisms in an Mg-Al-Ca alloy reinforced with short alumina fibres were studied by acoustic emission and in-situ neutron diffraction method. The fibres plane orientation with respect to the loading axis was found to be a key parameter, which influences the acting deformation processes, such as twinning or dislocation slip. In-situ neutron diffraction tests were measured at different temperatures from room temperature (RT) to 200°C. The measurement shows the lattice strain changes in the matrix and also in the reinforcement phase depending on macroscopic compressive deformation and stress. In case of parallel fibre plane orientation, the increment of compressive lattice strain is lower in the matrix and higher in the fibres in comparison to perpendicular fibre orientation. Furthermore, acoustic emission results indicate a larger twinning activity and more frequent fibre cracking in sample with perpendicular fibre plane orientation. Both types of mechanisms are more dominant at elevated temperatures.

Keywords: neutron diffraction, acoustic emission, magnesium based composite, deformation mechanisms

Procedia PDF Downloads 128