Search results for: Lattice MonteCarlo

Authors: Wanyu Mao, Hongfang Ma, Haitao Zhang, WeixinQian, Weiyong Ying

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The nature of adsorbed species on catalytic surface over an industrial precipitated iron-based high temperature catalyst during FTS was investigated by in-situ DRIFTS and chemical trapping. The formulation of the mechanism of oxygenates formation and key intermediates were also discussed. Numerous oxygenated precursors and crucial intermediates were found by in-situ DRIFTS, such as surface acetate, acetyl and methoxide. The results showed that adsorbed molecules on surface such as methanol or acetaldehyde could react with basic sites such as lattice oxygen or free surface hydroxyls. Adsorbed molecules also had reactivity of oxidizing. Moreover, acetyl as a key intermediate for oxygenates was observed by investigation of CH3OH + CO and CH3I + CO + H2. Based on the nature of surface properties, the mechanism of oxygenates formation on precipitated iron-based high temperature catalyst was discussed.

Keywords: Iron-based catalysts, intermediates, oxygenates, in-situ DRIFTS, chemical trapping.

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Authors: Fred Lacy

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Electrical resistivity is a fundamental parameter of metals or electrical conductors. Since resistivity is a function of temperature, in order to completely understand the behavior of metals, a temperature dependent theoretical model is needed. A model based on physics principles has recently been developed to obtain an equation that relates electrical resistivity to temperature. This equation is dependent upon a parameter associated with the electron travel time before being scattered, and a parameter that relates the energy of the atoms and their separation distance. Analysis of the energy parameter reveals that the equation is optimized if the proportionality term in the equation is not constant but varies over the temperature range. Additional analysis reveals that the theoretical equation can be used to determine the mean free path of conduction electrons, the number of defects in the atomic lattice, and the ‘equivalent’ charge associated with the metallic bonding of the atoms. All of this analysis provides validation for the theoretical model and provides insight into the behavior of metals where performance is affected by temperatures (e.g., integrated circuits and temperature sensors).

Keywords: Callendar–van Dusen, conductivity, mean free path, resistance temperature detector, temperature sensor.

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Authors: Ti-An Tsai, Chun-Chih Wang, Hung-Wen Wang, I-Ling Chang, Lien-Wen Chen

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In this study, we demonstrate a high-resolution refractive index sensor based on a Magnetic Photonic Crystal (MPC) composed of a triangular lattice array of air holes embedded in Si matrix. A microcavity is created by changing the radius of an air hole in the middle of the photonic crystal. The cavity filled with gyrotropic materials can serve as a refractive index sensor. The shift of the resonant frequency of the sensor is obtained numerically using finite difference time domain method under different ambient conditions having refractive index from n = 1.0 to n = 1.1. The numerical results show that a tiny change in refractive index of  Δn = 0.0001 is distinguishable. In addition, the spectral response of the MPC sensor is studied while an external magnetic field is present. The results show that the MPC sensor exhibits a dramatic improvement in resolution.

Keywords: Magnetic photonic crystal, refractive index sensor, sensitivity, high-resolution.

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Authors: Won Song, Bo-Ra Koo, Seok Eui Choi, Yong-Taeg Oh, Dong-Chan Shin

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Optical properties of sputter-deposited ZnS thin films were investigated as potential replacements for CBD(chemical bath deposition) CdS buffer layers in the application of CIGS solar cells. ZnS thin films were fabricated on glass substrates at RT, 150oC, 200oC, and 250oC with 50 sccm Ar gas using an RF magnetron sputtering system. The crystal structure of the thin film is found to be zinc blende (cubic) structure. Lattice parameter of ZnS is slightly larger than CdS on the plane and thus better matched with that of CIGS. Within a 400-800 nm wavelength region, the average transmittance was larger than 75%. When the deposition temperature of the thin film was increased, the blue shift phenomenon was enhanced. Band gap energy of the ZnS thin film tended to increase as the deposition temperature increased. ZnS thin film is a promising material system for the CIGS buffer layer, in terms of ease of processing, low cost, environmental friendliness, higher transparency, and electrical properties

Keywords: ZnS thin film, Buffer layer, CIGS, Solar cell.

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Authors: S. A. A. Oloomi , M. Omidpanah

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Semiconductor materials with coatings have a wide range of applications in MEMS and NEMS. This work uses transfermatrix method for calculating the radiative properties. Dopped silicon is used and the coherent formulation is applied. The Drude model for the optical constants of doped silicon is employed. Results showed that for the visible wavelengths, more emittance occurs in greater concentrations and the reflectance decreases as the concentration increases. In these wavelengths, transmittance is negligible. Donars and acceptors act similar in visible wavelengths. The effect of wave interference can be understood by plotting the spectral properties such as reflectance or transmittance of a thin dielectric film versus the film thickness and analyzing the oscillations of properties due to constructive and destructive interferences. But this effect has not been shown at visible wavelengths. At room temperature, the scattering process is dominated by lattice scattering for lightly doped silicon, and the impurity scattering becomes important for heavily doped silicon when the dopant concentration exceeds1018cm-3 .

Keywords: Dopant Concentrations, Radiative Properties, Nanoscale Multilayer, Coherent Formulation, Visible Wavelengths

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Authors: Fuyang Peng, Donghong Li

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The aim of information systems integration is to make all the data sources, applications and business flows integrated into the new environment so that unwanted redundancies are reduced and bottlenecks and mismatches are eliminated. Two issues have to be dealt with to meet such requirements: the software architecture that supports resource integration, and the adaptor development tool that help integration and migration of legacy applications. In this paper, a service-enabled dependable integration environment (SDIE), is presented, which has two key components, i.e., a dependable service integration platform and a legacy application integration tool. For the dependable platform for service integration, the service integration bus, the service management framework, the dependable engine for service composition, and the service registry and discovery components are described. For the legacy application integration tool, its basic organization, functionalities and dependable measures taken are presented. Due to its service-oriented integration model, the light-weight extensible container, the service component combination-oriented p-lattice structure, and other features, SDIE has advantages in openness, flexibility, performance-price ratio and feature support over commercial products, is better than most of the open source integration software in functionality, performance and dependability support.

Keywords: Application integration, dependability, legacy, SOA.

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Authors: A. Escoffier, A. Albrecht, F. Consigny

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In order to host the Football Euro in 2016, many French cities have launched architectural competitions in recent years to improve the quality of their stadiums. The winning project in Nice was designed by Wilmotte architects together with Elioth structural engineers. It has a capacity of 35,000 seats.Its roof structure consists of a complex 3D shape timber and steel lattice and is covered by 25,000m² of ETFE, 10,500m² of PES-PVC fabric and 8,500m² of photovoltaic panels.

This paper focuses on the ETFE part of the cover. The stadium is one of the first constructions to use flat single layer ETFE on such a big area. Due to its relatively recent appearance in France, ETFE structures are not yet covered by any regulations and the existing codes for fabric structures cannot be strictly applied. Rather, they are considered as cladding systems and therefore have to be approved by an “Appréciation Technique d’Expérimentation” (ATEx), during which experimental tests have to be performed. We explain the method that we developed to justify the ETFE, which eventually led to bi-axial tests to clarify the allowable stress in the film.

Keywords: Biaxial test, creep, ETFE, single layer, stadium roof.

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Authors: Mousavi Shirazi, Seyed Alireza, Rastayesh, Sima

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Whereas in the third generation nuclear reactors, dimensions of core and also the kind of coolant and enrichment percent of fuel have significantly changed than the second generation, therefore in this article the aim is based on a comparative investigation between two same power reactors of second and third generations, that the neutronic parameters of both reactors such as: K∞, Keff and its details and thermal hydraulic parameters such as: power density, specific power, volumetric heat rate, released power per fuel volume unit, volume and mass of clad and fuel (consisting fissile and fertile fuels), be calculated and compared together. By this comparing the efficiency and modification of third generation nuclear reactors than second generation which have same power can be distinguished. In order to calculate the cited parameters, some information such as: core dimensions, the pitch of lattice, the fuel matter, the percent of enrichment and the kind of coolant are used. For calculating the neutronic parameters, a neutronic program entitled: SIXFAC and also related formulas have been used. Meantime for calculating the thermal hydraulic and other parameters, analytical method and related formulas have been applied.

Keywords: Nuclear reactor, second generation, third generation, thermo-neutronics parameters.

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Authors: B. Kahouadji, L. Guerbous, L. Lamiri, A. Mendoud

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Recently, nanomaterials are developed in the form of nano-films, nano-crystals and nano-pores. Lanthanide phosphates as a material find extensive application as laser, ceramic, sensor, phosphor, and also in optoelectronics, medical and biological labels, solar cells and light sources. Among the different kinds of rare-earth orthophosphates, yttrium orthophosphate has been shown to be an efficient host lattice for rare earth activator ions, which have become a research focus because of their important role in the field of light display systems, lasers, and optoelectronic devices. It is in this context that the 4fⁿ- « 4f^n-1 5d transitions of rare earth in insulating materials, lying in the UV and VUV, are the aim of large number of studies .Though there has been a few reports on Eu³⁺, Nd³⁺, Pr³⁺,Er³⁺, Ce³⁺, Tm³⁺ doped YPO₄. The 4fⁿ- « 4f^n-1 5d transitions of the rare earth dependent to the host-matrix, several matrices ions were used to study these transitions, in this work we are suggesting to study on a very specific class of inorganic material that are orthophosphate doped with rare earth ions. This study focused on the effect of Ce³⁺ concentration on the structural and optical properties of Ce³⁺ doped YPO₄ yttrium orthophosphate with powder form prepared by the Sol Gel method.

Keywords: YPO4, Ce3+, 4fn- <->4fn-1 5d transitions, scintillator.

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Authors: S. M. Thahab, H. Abu Hassan, Z. Hassan

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The InAlGaN alloy has only recently began receiving serious attention into its growth and application. High quality InGaN films have led to the development of light emitting diodes (LEDs) and blue laser diodes (LDs). The quaternary InAlGaN however, represents a more versatile material since the bandgap and lattice constant can be independently varied. We report an ultraviolet (UV) quaternary InAlGaN multi-quantum wells (MQWs) LD study by using the simulation program of Integrated System Engineering (ISE TCAD). Advanced physical models of semiconductor properties were used in order to obtain an optimized structure. The device performance which is affected by piezoelectric and thermal effects was studied via drift-diffusion model for carrier transport, optical gain and loss. The optical performance of the UV LD with different numbers of quantum wells was numerically investigated. The main peak of the emission wavelength for double quantum wells (DQWs) was shifted from 358 to 355.8 nm when the forward current was increased. Preliminary simulated results indicated that better output performance and lower threshold current could be obtained when the quantum number is four, with output power of 130 mW and threshold current of 140 mA.

Keywords: Nitride semiconductors, InAlGaN quaternary, UVLD, numerical simulation.

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Authors: H. Dehghan, E. Mahdavi, M. M. Heyhat

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In pressure vessels contain hydrogen, the role of hydrogen will be important because of hydrogen cracking problem. It is difficult to predict what is happened in metallurgical field spite of a lot of studies have been searched. The main role in controlling the mass diffusion as driving force is related to stress. In this study, finite element analysis is implemented to estimate material-s behavior associated with hydrogen embrittlement. For this purpose, one model of a pressure vessel is introduced that it has definite boundary and initial conditions. In fact, finite element is employed to solve the sequentially coupled mass diffusion with stress near a crack front in a pressure vessel. Modeling simulation intergrarnular fracture of AISI 4135 steel due to hydrogen is investigated. So, distribution of hydrogen and stress are obtained and they indicate that their maximum amounts occur near the crack front. This phenomenon is happened exactly the region between elastic and plastic field. Therefore, hydrogen is highly mobile and can diffuse through crystal lattice so that this zone is potential to trap high volume of hydrogen. Consequently, crack growth and fast fracture will be happened.

Keywords: Stress Intensity Factor, Mass Diffusion, FEM, Pressure Vessel

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Authors: Andrey V. Osipov, Sergey A. Kukushkin, Andrey V. Luk’yanov

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A method is developed for the solid-phase synthesis of epitaxial layers when the substrate itself is involved into a topochemical reaction and the reaction product grows in the interior of substrate layer. It opens up new possibilities for the relaxation of the elastic energy due to the attraction of point defects formed during the topochemical reaction in anisotropic media. The presented method of silicon carbide (SiC) formation employs a topochemical reaction between the single-crystalline silicon (Si) substrate and gaseous carbon monoxide (CO). The corresponding theory of interaction of point dilatation centers in anisotropic crystals is developed. It is eliminated that the most advantageous location of the point defects is the direction (111) in crystals with cubic symmetry. The single-crystal SiC films with the thickness up to 200 nm have been grown on Si (111) substrates owing to the topochemical reaction with CO. Grown high-quality single-crystal SiC films do not contain misfit dislocations despite the huge lattice mismatch value of ~20%. Also the possibility of growing of thick wide-gap semiconductor films on these templates SiC/Si(111) and, accordingly, its integration into Si electronics, is demonstrated. Finally, the ab initio theory of SiC formation due to the topochemical reaction has been developed.

Keywords: Epitaxy, silicon carbide, topochemical reaction, wide-bandgap semiconductors.

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Authors: Janisse Vivas, Doug Stead, Davide Elmo, Charles Hunt

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This paper presents the results of a study on the influence of varying percentages of rock bridges along a basal surface defining a biplanar failure mode. A pseudo-coupled-hydromechanical brittle fracture analysis is adopted using the state-of-the-art code Slope Model. Model results show that rock bridge failure is strongly influenced by the incorporation of groundwater pressures. The models show that groundwater pressure can promote total failure of a 5% rock bridge along the basal surface. Once the percentage of the rock bridges increases to 10 and 15%, although, the rock bridges are broken, full interconnection of the surface defining the basal surface of the biplanar mode does not occur. Increased damage is caused when the rock bridge is located at the daylighting end of the basal surface in proximity to the blast damage zone. As expected, some cracking damage is experienced in the blast damage zone, where properties representing a good quality controlled damage blast technique were assumed. Model results indicate the potential increase of permeability towards the blast damage zone.

Keywords: Slope model, lattice spring, blasting damage zone.

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Authors: Kasthurirangan Gopalakrishnan, Siddhartha Khaitan, Anshu Manik

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Cluster analysis is the name given to a diverse collection of techniques that can be used to classify objects (e.g. individuals, quadrats, species etc). While Kohonen's Self-Organizing Feature Map (SOFM) or Self-Organizing Map (SOM) networks have been successfully applied as a classification tool to various problem domains, including speech recognition, image data compression, image or character recognition, robot control and medical diagnosis, its potential as a robust substitute for clustering analysis remains relatively unresearched. SOM networks combine competitive learning with dimensionality reduction by smoothing the clusters with respect to an a priori grid and provide a powerful tool for data visualization. In this paper, SOM is used for creating a toroidal mapping of two-dimensional lattice to perform cluster analysis on results of a chemical analysis of wines produced in the same region in Italy but derived from three different cultivators, referred to as the “wine recognition data" located in the University of California-Irvine database. The results are encouraging and it is believed that SOM would make an appealing and powerful decision-support system tool for clustering tasks and for data visualization.

Keywords: Artificial neural networks, cluster analysis, Kohonen maps, wine recognition.

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Authors: Imran Khan Pathan, Anil Bhandari, Peeyush K. Sharma, Rakesh K. Patel, Suresh Purohit

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Floating tablets of Marichyadi Vati were developed with an aim to prolong its gastric residence time and increase the bioavailability of drug. Rapid gastrointestinal transit could result in incomplete drug release from the drug delivery system above the absorption zone leading to diminished efficacy of the administered dose. The tablets were prepared by wet granulation technique, using HPMC E50 LV act as Matrixing agent, Carbopol as floating enhancer, microcrystalline cellulose as binder, Sodium bi carbonate as effervescent agent with other excipients. The simplex lattice design was used for selection of variables for tablets formulation. Formulation was optimized on the basis of floating time and in vitro drug release. The results showed that the floating lag time for optimized formulation was found to be 61 second with about 97.32 % of total drug release within 3 hours. The vitro release profiles of drug from the formulation could be best expressed zero order with highest linearity r² = 0.9943. It was concluded that the gastroretentive drug delivery system can be developed for Marichyadi Vati containing Piperine to increase the residence time of the drug in the stomach and thereby increasing bioavailability.

Keywords: Piperine, Marichyadi Vati, Gastroretentive drug delivery, Floating tablet.

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Authors: Sara Ansari, Mohammad Hadi Sadreddini

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The increasing importance of data stream arising in a wide range of advanced applications has led to the extensive study of mining frequent patterns. Mining data streams poses many new challenges amongst which are the one-scan nature, the unbounded memory requirement and the high arrival rate of data streams. In this paper, we propose a new approach for mining itemsets on data stream. Our approach SFIDS has been developed based on FIDS algorithm. The main attempts were to keep some advantages of the previous approach and resolve some of its drawbacks, and consequently to improve run time and memory consumption. Our approach has the following advantages: using a data structure similar to lattice for keeping frequent itemsets, separating regions from each other with deleting common nodes that results in a decrease in search space, memory consumption and run time; and Finally, considering CPU constraint, with increasing arrival rate of data that result in overloading system, SFIDS automatically detect this situation and discard some of unprocessing data. We guarantee that error of results is bounded to user pre-specified threshold, based on a probability technique. Final results show that SFIDS algorithm could attain about 50% run time improvement than FIDS approach.

Keywords: Data stream, frequent itemset, stream mining.

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Authors: Stefan Menzel

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As a result of the daily workflow in the design development departments of companies, databases containing huge numbers of 3D geometric models are generated. According to the given problem engineers create CAD drawings based on their design ideas and evaluate the performance of the resulting design, e.g. by computational simulations. Usually, new geometries are built either by utilizing and modifying sets of existing components or by adding single newly designed parts to a more complex design. The present paper addresses the two facets of acquiring components from large design databases automatically and providing a reasonable overview of the parts to the engineer. A unified framework based on the topographic non-negative matrix factorization (TNMF) is proposed which solves both aspects simultaneously. First, on a given database meaningful components are extracted into a parts-based representation in an unsupervised manner. Second, the extracted components are organized and visualized on square-lattice 2D maps. It is shown on the example of turbine-like geometries that these maps efficiently provide a wellstructured overview on the database content and, at the same time, define a measure for spatial similarity allowing an easy access and reuse of components in the process of design development.

Keywords: Design decomposition, topographic non-negative matrix factorization, parts-based representation, self-organization, unsupervised feature extraction.

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Authors: Amin Aghatabar Roodbary, Mohammad Hassan Bastani

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One of the defects of stepped frequency radar systems is their sensitivity to target motion. In such systems, target motion causes range cell shift, false peaks, Signal to Noise Ratio (SNR) reduction and range profile spreading because of power spectrum interference of each range cell in adjacent range cells which induces distortion in High Resolution Range Profile (HRRP) and disrupt target recognition process. Thus Target Motion Parameters (TMPs) effects compensation should be employed. In this paper, such a method for estimating TMPs (velocity and acceleration) and consequently eliminating or suppressing the unwanted effects on HRRP based on entropy minimization has been proposed. This method is carried out in two major steps: in the first step, a discrete search method has been utilized over the whole acceleration-velocity lattice network, in a specific interval seeking to find a less-accurate minimum point of the entropy function. Then in the second step, a 1-D search over velocity is done in locus of the minimum for several constant acceleration lines, in order to enhance the accuracy of the minimum point found in the first step. The provided simulation results demonstrate the effectiveness of the proposed method.

Keywords: ATR, HRRP, motion compensation, SFW, TMP.

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Authors: Grace Sahaya Sheba, P. Omegala Priyakumari, M. Gunasekaran

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L-asparagine admixture Paranitrophenol (LAPNP) single crystals were grown successfully by solution method with slow evaporation technique at room temperature. Crystals of size 12mm×5 mm×3mm have been obtained in 15 days. The grown crystals were Brown color and transparent. The solubility of the grown samples has been found out at various temperatures. The lattice parameters of the grown crystals were determined by X-ray diffraction technique. The reflection planes of the sample were confirmed by the powder X-ray diffraction study and diffraction peaks were indexed. Fourier transform infrared (FTIR) studies were used to confirm the presence of various functional groups in the crystals. UV–visible absorption spectrum was recorded to study the optical transparency of grown crystal. The nonlinear optical (NLO) property of the grown crystal was confirmed by Kurtz–Perry powder technique and a study of its second harmonic generation efficiency in comparison with potassium dihydrogen phosphate (KDP) has been made. The mechanical strength of the crystal was estimated by Vickers hardness test. The grown crystals were subjected to thermo gravimetric and differential thermal analysis (TG/DTA). The dielectric behavior of the sample was also studied

Keywords: Characterization, Microhardnes, Non-linear optical materials, Solution growth, Spectroscopy, XRD.

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Authors: Abada Ahmed, Hiadsi Said, Ouahrani Tarik, Amrani Bouhalouane, Amara Kadda

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Using the first-principles full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT), we have investigated the electronic structure and magnetism of full Heusler alloys Co2ZrGe and Co2NbB. These compounds are predicted to be half-metallic ferromagnets (HMFs) with a total magnetic moment of 2.000
B per formula unit, well consistent with the Slater-Pauling rule. Calculations show that both the alloys have an indirect band gaps, in the minority-spin channel of density of states (DOS), with values of 0.58 eV and 0.47 eV for Co2ZrGe and Co2NbB, respectively. Analysis of the DOS and magnetic moments indicates that their magnetism is mainly related to the d-d hybridization between the Co and Zr (or Nb) atoms. The half-metallicity is found to be relatively robust against volume changes. In addition, an atom inside molecule AIM formalism and an electron localization function ELF were also adopted to study the bonding properties of these compounds, building a bridge between their electronic and bonding behavior. As they have a good crystallographic compatibility with the lattice of semiconductors used industrially and negative calculated cohesive energies with considerable absolute values these two alloys could be promising magnetic materials in the spintronic field.

Keywords: Electronic properties, full Heusler alloys, halfmetallic ferromagnets, magnetic properties.

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Authors: Yohei Saika, Tatsuya Uezu

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We constructed a method of phase unwrapping for a typical wave-front by utilizing the maximizer of the posterior marginal (MPM) estimate corresponding to equilibrium statistical mechanics of the three-state Ising model on a square lattice on the basis of an analogy between statistical mechanics and Bayesian inference. We investigated the static properties of an MPM estimate from a phase diagram using Monte Carlo simulation for a typical wave-front with synthetic aperture radar (SAR) interferometry. The simulations clarified that the surface-consistency conditions were useful for extending the phase where the MPM estimate was successful in phase unwrapping with a high degree of accuracy and that introducing prior information into the MPM estimate also made it possible to extend the phase under the constraint of the surface-consistency conditions with a high degree of accuracy. We also found that the MPM estimate could be used to reconstruct the original wave-fronts more smoothly, if we appropriately tuned hyper-parameters corresponding to temperature to utilize fluctuations around the MAP solution. Also, from the viewpoint of statistical mechanics of the Q-Ising model, we found that the MPM estimate was regarded as a method for searching the ground state by utilizing thermal fluctuations under the constraint of the surface-consistency condition.

Keywords: Bayesian inference, maximizer of the posterior marginal estimate, phase unwrapping, Monte Carlo simulation, statistical mechanics

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Authors: Nidhal Jamia, Sami El-Borgi

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In this paper, the problem of a mixed-Mode crack embedded in an infinite medium made of a functionally graded piezoelectric material (FGPM) with crack surfaces subjected to electro-mechanical loadings is investigated. Eringen’s non-local theory of elasticity is adopted to formulate the governing electro-elastic equations. The properties of the piezoelectric material are assumed to vary exponentially along a perpendicular plane to the crack. Using Fourier transform, three integral equations are obtained in which the unknown variables are the jumps of mechanical displacements and electric potentials across the crack surfaces. To solve the integral equations, the unknowns are directly expanded as a series of Jacobi polynomials, and the resulting equations solved using the Schmidt method. In contrast to the classical solutions based on the local theory, it is found that no mechanical stress and electric displacement singularities are present at the crack tips when nonlocal theory is employed to investigate the problem. A direct benefit is the ability to use the calculated maximum stress as a fracture criterion. The primary objective of this study is to investigate the effects of crack length, material gradient parameter describing FGPMs, and lattice parameter on the mechanical stress and electric displacement field near crack tips.

Keywords: Functionally graded piezoelectric material, mixed-mode crack, non-local theory, Schmidt method.

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Authors: Amid Ranjkesh, Milan Ambrožič, Samo Kralj

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We study the typical domain size and configuration character of a randomly perturbed system exhibiting continuous symmetry breaking. As a model system we use rod-like objects within a cubic lattice interacting via a Lebwohl–Lasher-type interaction. We describe their local direction with a headless unit director field. An example of such systems represents nematic LC or nanotubes. We further introduce impurities of concentration p, which impose the random anisotropy field-type disorder to directors. We study the domain-type pattern of molecules as a function of p, anchoring strength w between a neighboring director and impurity, temperature, history of samples. In simulations we quenched the directors either from the random or homogeneous initial configuration. Our results show that a history of system strongly influences: i) the average domain coherence length; and ii) the range of ordering in the system. In the random case the obtained order is always short ranged (SR). On the contrary, in the homogeneous case, SR is obtained only for strong enough anchoring and large enough concentration p. In other cases, the ordering is either of quasi long range (QLR) or of long range (LR). We further studied memory effects for the random initial configuration. With increasing external ordering field B either QLR or LR is realized.

Keywords: Lebwohl-Lasher model, liquid crystals, disorder, memory effect, orientational order.

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Authors: Murtaza Adil, Sen Yang, Zhou Chao, Song Xiaoping

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The morphotropic phase boundary (MPB) recently has attracted constant interest in ferromagnetic systems for obtaining enhanced large magnetoelastic response. In the present study, structural and magnetoelastic properties of MPB involved ferromagnetic Tb_1-xGd_xFe₂ (0≤x≤1) system has been investigated. The change of easy magnetic direction from <111> to <100> with increasing x up MPB composition of x=0.9 is detected by step-scanned [440] synchrotron X-ray diffraction reflections. The Gd substitution for Tb changes the composition for the anisotropy compensation near MPB composition of x=0.9, which was confirmed by the analysis of detailed scanned XRD, magnetization curves and the calculation of the first anisotropy constant K₁. The spin configuration diagram accompanied with different crystal structures for Tb_1-xGd_xFe₂ was designed. The calculated first anisotropy constant K₁ shows a minimum value at MPB composition of x=0.9. In addition, the large ratio between magnetostriction, and the absolute values of the first anisotropy constant │λ_S∕K₁│ appears at MPB composition, which makes it a potential material for magnetostrictive application. Based on experimental results, a theoretically approach was also proposed to signify that the facilitated magnetization rotation and enhanced magnetoelastic effect near MPB composition are a consequence of the anisotropic flattening of free energy of ferromagnetic crystal. Our work specifies the universal existence of MPB in ferromagnetic materials which is important for substantial improvement of magnetic and magnetostrictive properties and may provide a new route to develop advanced functional materials.

Keywords: Free energy, lattice distortion, magnetic anisotropy, magnetostriction, morphotropic phase boundary.

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Authors: Shams-ul-Islam, Raheela Manzoor, Zhou Chao Ying

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A two-dimensional numerical study for flow past a square cylinder in presence of flat plate both at upstream and downstream position is carried out using the single-relaxation-time lattice Boltzmann method for gap spacing 0.5 and 1. We select Reynolds numbers from 80 to 200. The wake structure mechanism within gap spacing and near wake region, vortex structures around and behind the main square cylinder in presence of flat plate are studied and compared with flow pattern around a single square cylinder. The results are obtained in form of vorticity contour, streamlines, power spectra analysis, time trace analysis of drag and lift coefficients. Four different types of flow patterns were observed in both configurations, named as (i) Quasi steady flow (QSF), (ii) steady flow (SF), (iii) shear layer reattachment (SLR), (iv) single bluff body (SBB). It is observed that upstream flat plate plays a vital role in significant drag reduction. On the other hand, rate of suppression of vortex shedding is high for downstream flat plate case at low Reynolds numbers. The reduction in mean drag force and root mean square value of drag force for upstream flat plate case are89.1% and 86.3% at (Re, g) = (80, 0.5d) and (120, 1d) and reduction for downstream flat plate case for mean drag force and root mean square value of drag force are 11.10% and 97.6% obtained at (180, 1d) and (180, 0.5d).

Keywords: Detached flat plates, drag and lift coefficients, Reynolds numbers, square cylinder, Strouhal number.

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Authors: Pedro Pablo González Pérez, Hiram I. Beltrán, Arturo Rojo-Domínguez, Máximo EduardoSánchez Gutiérrez

Abstract:

Multi-agent system approach has proven to be an effective and appropriate abstraction level to construct whole models of a diversity of biological problems, integrating aspects which can be found both in "micro" and "macro" approaches when modeling this type of phenomena. Taking into account these considerations, this paper presents the important computational characteristics to be gathered into a novel bioinformatics framework built upon a multiagent architecture. The version of the tool presented herein allows studying and exploring complex problems belonging principally to structural biology, such as protein folding. The bioinformatics framework is used as a virtual laboratory to explore a minimalist model of protein folding as a test case. In order to show the laboratory concept of the platform as well as its flexibility and adaptability, we studied the folding of two particular sequences, one of 45-mer and another of 64-mer, both described by an HP model (only hydrophobic and polar residues) and coarse grained 2D-square lattice. According to the discussion section of this piece of work, these two sequences were chosen as breaking points towards the platform, in order to determine the tools to be created or improved in such a way to overcome the needs of a particular computation and analysis of a given tough sequence. The backwards philosophy herein is that the continuous studying of sequences provides itself important points to be added into the platform, to any time improve its efficiency, as is demonstrated herein.

Keywords: multi-agent systems, blackboard-based agent architecture, bioinformatics framework, virtual laboratory, protein folding.

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Authors: Raoudha Chaabane, Faouzi Askri, Sassi Ben Nasrallah

Abstract:

Simultaneous transient conduction and radiation heat transfer with heat generation is investigated. Analysis is carried out for both steady and unsteady situations. two-dimensional gray cylindrical enclosure with an absorbing, emitting, and isotropically scattering medium is considered. Enclosure boundaries are assumed at specified temperatures. The heat generation rate is considered uniform and constant throughout the medium. The lattice Boltzmann method (LBM) was used to solve the energy equation of a transient conduction-radiation heat transfer problem. The control volume finite element method (CVFEM) was used to compute the radiative information. To study the compatibility of the LBM for the energy equation and the CVFEM for the radiative transfer equation, transient conduction and radiation heat transfer problems in 2-D cylindrical geometries were considered. In order to establish the suitability of the LBM, the energy equation of the present problem was also solved using the the finite difference method (FDM) of the computational fluid dynamics. The CVFEM used in the radiative heat transfer was employed to compute the radiative information required for the solution of the energy equation using the LBM or the FDM (of the CFD). To study the compatibility and suitability of the LBM for the solution of energy equation and the CVFEM for the radiative information, results were analyzed for the effects of various parameters such as the boundary emissivity. The results of the LBMCVFEM combination were found to be in excellent agreement with the FDM-CVFEM combination. The number of iterations and the steady state temperature in both of the combinations were found comparable. Results are found for situations with and without heat generation. Heat generation is found to have significant bearing on temperature distribution.

Keywords: heat generation, cylindrical coordinates; RTE;transient; coupled conduction radiation; heat transfer; CVFEM; LBM

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Authors: Sudip Dasgupta, Debosmita Pani, Kanchan Maji

Abstract:

Calcium Phosphate Cement (CPC) due to its high bioactivity and optimum bioresorbability shows excellent bone regeneration capability. Despite it has limited applications as bone implant due to its macro-porous microstructure causing its poor mechanical strength. The reinforcement of apatitic CPCs with biocompatible fibre glass phase is an attractive area of research to improve upon its mechanical strength. Here, we study the setting behaviour of Si-doped and un-doped α tri calcium phosphate (α - TCP) based CPC and its reinforcement with addition of E-glass fibre. Alpha Tri calcium phosphate powders were prepared by solid state sintering of CaCO3 , CaHPO4 and Tetra Ethyl Ortho Silicate (TEOS) was used as silicon source to synthesize Si doped α-TCP powders. Both initial and final setting time of the developed cement was delayed because of Si addition. Crystalline phases of HA (JCPDS 9- 432), α-TCP (JCPDS 29-359) and β-TCP (JCPDS 9-169) were detected in the X-ray diffraction (XRD) pattern after immersion of CPC in simulated body fluid (SBF) for 0 hours to 10 days. As Si incorporation in the crystal lattice stabilized the TCP phase, Si doped CPC showed little slower rate of conversion into HA phase as compared to un-doped CPC. The SEM image of the microstructure of hardened CPC showed lower grain size of HA in un-doped CPC because of premature setting and faster hydrolysis of un-doped CPC in SBF as compared that in Si-doped CPC. Premature setting caused generation of micro and macro porosity in un-doped CPC structure which resulted in its lower mechanical strength as compared to that in Si-doped CPC. It was found that addition of 10 wt% of E-glass fibre into Si-doped α-TCP increased the average DTS of CPC from 8 MPa to 15 MPa as the fibres could resists the propagation of crack by deflecting the crack tip. Our study shows that biocompatible E-glass fibre in optimum proportion in CPC matrix can enhance the mechanical strength of CPC without affecting its biocompatibility. 

Keywords: Calcium phosphate cement, biocompatibility, e-glass fibre, diametral tensile strength.

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Authors: Sunglim Lee, Susumu Fujii, Koji Okamura

Abstract:

Smart grid is a new approach for electric power grid that uses information and communications technology to control the electric power grid. Smart grid provides real-time control of the electric power grid, controlling the direction of power flow or time of the flow. Control devices are installed on the power lines of the electric power grid to implement smart grid. The number of the control devices should be determined, in relation with the area one control device covers and the cost associated with the control devices. One approach to determine the number of the control devices is to use the data on the surplus power generated by home solar generators. In current implementations, the surplus power is sent all the way to the power plant, which may cause power loss. To reduce the power loss, the surplus power may be sent to a control device and sent to where the power is needed from the control device. Under assumption that the control devices are installed on a lattice of equal size squares, our goal is to figure out the optimal spacing between the control devices, where the power sharing area (the area covered by one control device) is kept small to avoid power loss, and at the same time the power sharing area is big enough to have no surplus power wasted. To achieve this goal, a simulation using landscape ecology method is conducted on a sample area. First an aerial photograph of the land of interest is turned into a mosaic map where each area is colored according to the ratio of the amount of power production to the amount of power consumption in the area. The amount of power consumption is estimated according to the characteristics of the buildings in the area. The power production is calculated by the sum of the area of the roofs shown in the aerial photograph and assuming that solar panels are installed on all the roofs. The mosaic map is colored in three colors, each color representing producer, consumer, and neither. We started with a mosaic map with 100 m grid size, and the grid size is grown until there is no red grid. One control device is installed on each grid, so that the grid is the area which the control device covers. As the result of this simulation we got 350m as the optimal spacing between the control devices that makes effective use of the surplus power for the sample area.

Keywords: Landscape ecology, IT, smart grid, aerial photograph, simulation.

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Authors: S. S. Sharma, Jagannath K, P. R. Prabhu

Abstract:

Metal matrix composites consists of a metallic matrix combined with dispersed particulate phase as reinforcement. Aluminum alloys have been the primary material of choice for structural components of aircraft since about 1930. Well known performance characteristics, known fabrication costs, design experience, and established manufacturing methods and facilities, are just a few of the reasons for the continued confidence in 7XXX Al alloys that will ensure their use in significant quantities for the time to come. Particulate MMCs are of special interest owing to the low cost of their raw materials (primarily natural river sand here) and their ease of fabrication, making them suitable for applications requiring relatively high volume production. 7XXX Al alloys are precipitation hardenable and therefore amenable for thermomechanical treatment. Al–Zn alloys reinforced with particulate materials are used in aerospace industries in spite of the drawbacks of susceptibility to stress corrosion, poor wettability, poor weldability and poor fatigue resistance. The resistance offered by these particulates for the moving dislocations impart secondary hardening in turn contributes strain hardening. Cold deformation increases lattice defects, which in turn improves the properties of solution treated alloy. In view of this, six different Al–Zn–Mg alloy composites reinforced with silica (3 wt. % and 5 wt. %) are prepared by conventional semisolid synthesizing process. The cast alloys are solution treated and aged. The solution treated alloys are further severely cold rolled to enhance the properties. The hardness and strength values are analyzed and compared with silica free Al – Zn-Mg alloys. Precipitation hardening phenomena is accelerated due to the increased number of potential sites for precipitation. Higher peak hardness and lesser aging time are the characteristics of thermo mechanically treated samples. For obtaining maximum hardness, optimum number and volume of precipitate particles are required. The Al-5Zn-1Mg with 5% SiO₂ alloy composite shows better result.

Keywords: Dislocation, hardness, matrix, thermomechanical, precipitation hardening, reinforcement.

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