Search results for: compressible lattice Boltzmann method

Authors: Meriem Harmel, Houari Khachai

Abstract:

We have investigated the structural, electronic and optical properties of a compound perovskite CsSrF3 using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). In this approach, both the local density approximation (LDA) and the generalized gradient approximation (GGA) were used for exchange-correlation potential calculation. The ground state properties such as lattice parameter, bulk modulus and its pressure derivative were calculated and the results are compared whit experimental and theoretical data. Electronic and bonding properties are discussed from the calculations of band structure, density of states and electron charge density, where the fundamental energy gap is direct under ambient conditions. The contribution of the different bands was analyzed from the total and partial density of states curves. The optical properties (namely: the real and the imaginary parts of the dielectric function ε(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 35.0 eV. This is the first quantitative theoretical prediction of the optical properties for the investigated compound and still awaits experimental confirmations.

Keywords: DFT, fluoroperovskite, electronic structure, optical properties

Procedia PDF Downloads 426

Authors: Wenfeng Xie

Abstract:

Bulk/hull cavitation evolution induced by an underwater explosion (UNDEX) near a free surface (bulk) or a deformable structure (hull) is numerically investigated using a multiphase compressible fluid solver coupled with a one-fluid cavitation model. A series of two-dimensional computations is conducted with varying material elasticity and surface curvature. Results suggest that material elasticity and surface curvature influence the peak pressures generated from UNDEX shock and cavitation collapse, as well as the bulk/hull cavitation regions near the surface. Results also show that such effects can be different for bulk cavitation generated from UNDEX-free surface interaction and for hull cavitation generated from UNDEX-structure interaction. More importantly, results demonstrate that shock wave focusing caused by a concave solid surface can lead to a larger cavitation region and thus intensify the cavitation reload. The findings can be linked to the strength and the direction of reflected waves from the structural surface and reflected waves from the expanding bubble surface, which are functions of material elasticity and surface curvature. Shockwave focusing effects are also observed for axisymmetric simulations, but the strength of the pressure contours for the axisymmetric simulations is less than those for the 2D simulations due to the difference between the initial shock energy. The current method is limited to two-dimensional or axisymmetric applications. Moreover, the thermal effects are neglected and the liquid is not allowed to sustain tension in the cavitation model.

Keywords: cavitation, UNDEX, fluid-structure interaction, multiphase

Procedia PDF Downloads 148

Authors: Taro Komori, Toshiki Gushi, Akihito Anzai, Taku Hirose, Kaoru Toko, Shinji Isogami, Takashi Suemasu

Abstract:

Ferrimagnetic antiperovskite Mn₄₋ₓNiₓN thin film exhibits both small saturation magnetization and rather large perpendicular magnetic anisotropy (PMA) when x is small. Both of them are suitable features for application to current induced domain wall motion devices using spin transfer torque (STT). In this work, we successfully grew antiperovskite 30-nm-thick Mn₄₋ₓNiₓN epitaxial thin films on MgO(001) and STO(001) substrates by MBE in order to investigate their crystalline qualities and magnetic and magneto-transport properties. Crystalline qualities were investigated by X-ray diffraction (XRD). The magnetic properties were measured by vibrating sample magnetometer (VSM) at room temperature. Anomalous Hall effect was measured by physical properties measurement system. Both measurements were performed at room temperature. Temperature dependence of magnetization was measured by VSM-Superconducting quantum interference device. XRD patterns indicate epitaxial growth of Mn₄₋ₓNiₓN thin films on both substrates, ones on STO(001) especially have higher c-axis orientation thanks to greater lattice matching. According to VSM measurement, PMA was observed in Mn₄₋ₓNiₓN on MgO(001) when x ≤ 0.25 and on STO(001) when x ≤ 0.5, and MS decreased drastically with x. For example, MS of Mn₃.₉Ni₀.₁N on STO(001) was 47.4 emu/cm³. From the anomalous Hall resistivity (ρAH) of Mn₄₋ₓNiₓN thin films on STO(001) with the magnetic field perpendicular to the plane, we found out Mr/MS was about 1 when x ≤ 0.25, which suggests large magnetic domains in samples and suitable features for DW motion device application. In contrast, such square curves were not observed for Mn₄₋ₓNiₓN on MgO(001), which we attribute to difference in lattice matching. Furthermore, it’s notable that although the sign of ρAH was negative when x = 0 and 0.1, it reversed positive when x = 0.25 and 0.5. The similar reversal occurred for temperature dependence of magnetization. The magnetization of Mn₄₋ₓNiₓN on STO(001) increases with decreasing temperature when x = 0 and 0.1, while it decreases when x = 0.25. We considered that these reversals were caused by magnetic compensation which occurred in Mn₄₋ₓNiₓN between x = 0.1 and 0.25. We expect Mn atoms of Mn₄₋ₓNiₓN crystal have larger magnetic moments than Ni atoms do. The temperature dependence stated above can be explained if we assume that Ni atoms preferentially occupy the corner sites, and their magnetic moments have different temperature dependence from Mn atoms at the face-centered sites. At the compensation point, Mn₄₋ₓNiₓN is expected to show very efficient STT and ultrafast DW motion with small current density. What’s more, if angular momentum compensation is found, the efficiency will be best optimized. In order to prove the magnetic compensation, X-ray magnetic circular dichroism will be performed. Energy dispersive X-ray spectrometry is a candidate method to analyze the accurate composition ratio of samples.

Keywords: compensation, ferrimagnetism, Mn₄N, PMA

Procedia PDF Downloads 103

Authors: Sebastien Relave, Christophe Desrayaud, Aurelien Vilani, Alexey Sova

Abstract:

Laser beam melting (LBM) is an additive manufacturing process that enables complex 3D parts to be designed. This process is now commonly employed for various applications such as chemistry or energy, requiring the use of stainless steel grades. LBM can offer comparable and sometimes superior mechanical properties to those of wrought materials. However, we observed an anisotropic microstructure which results from the process, caused by the very high thermal gradients along the building axis. This microstructure can be harmful depending on the application. For this reason, control and prediction of the microstructure are important to ensure the improvement and reproducibility of the mechanical properties. This study is focused on the 316L SS grade and aims at understanding the solidification and transformation mechanisms during process. Experiments to analyse the nucleation and growth of the microstructure obtained by the LBM process according to several conditions. These samples have been designed on different type of support bulk and lattice. Samples are produced on ProX DMP 200 LBM device. For the two conditions the analysis of microstructures, thanks to SEM and EBSD, revealed a single phase Austenite with preferential crystallite growth along the (100) plane. The microstructure was presented a hierarchical structure consisting columnar grains sizes in the range of 20-100 µm and sub grains structure of size 0.5 μm. These sub-grains were found in different shapes (columnar and cellular). This difference can be explained by a variation of the thermal gradient and cooling rate or element segregation while no sign of element segregation was found at the sub-grain boundaries. A high dislocation concentration was observed at sub-grain boundaries. These sub-grains are separated by very low misorientation walls ( < 2°) this causes a lattice of curvature inside large grain. A discussion is proposed on the occurrence of these microstructures formation, in regard of the LBM process conditions.

Keywords: selective laser melting, stainless steel, microstructure

Procedia PDF Downloads 124

Authors: Mohammadjavad Yaghoubi, Arul Arulrajah, Mahdi M. Disfani, Suksun Horpibulsuk, Myint W. Bo, Stephen P. Darmawan

Abstract:

Utilising waste materials, such as fly ash (FA) and slag (S) stockpiled in landfills, has drawn the attention of researchers and engineers in the recent years. There is a great potential for usage of these wastes in ground improvement projects, especially where deep deposits of soft compressible soils exist. This paper investigates the changes in the strength development of a high water content soft soil stabilised with alkaline activated FA and S, termed as geopolymer binder, to use in deep soil mixing technology. The strength improvement and the changes in the microstructure of the mixtures have been studied. The results show that using FA and S-based geopolymers can increases the strength significantly. Furthermore, utilising FA and S in ground improvement projects, where large amounts of binders are required, can be a solution to the disposal of these wastes.

Keywords: alkaline activation, fly ash, geopolymer, slag, strength development

Procedia PDF Downloads 229

Authors: Dyah Purwaningsih, Roto Roto, Hari Sutrisno

Abstract:

Manganese dioxide (MnO₂) and its derivatives are among the most widely used materials for the positive electrode in both primary and rechargeable lithium batteries. The MnO₂ derivative compound of LiMₓMn₂₋ₓO₄ (M: Co, Ni, Cr) is one of the leading candidates for positive electrode materials in lithium batteries as it is abundant, low cost and environmentally friendly. Over the years, synthesis of LiMₓMn₂₋ₓO₄ (M: Co, Ni, Cr) has been carried out using various methods including sol-gel, gas condensation, spray pyrolysis, and ceramics. Problems with these various methods persist including high cost (so commercially inapplicable) and must be done at high temperature (environmentally unfriendly). This research aims to: (1) synthesize LiMₓMn₂₋ₓO₄ (M: Co, Ni, Cr) by reflux technique; (2) develop microstructure analysis method from XRD Powder LiMₓMn₂₋ₓO₄ data with the two-stage method; (3) study the electrical conductivity of LiMₓMn₂₋ₓO₄. This research developed the synthesis of LiMₓMn₂₋ₓO₄ (M: Co, Ni, Cr) with reflux. The materials consisting of Mn(CH₃COOH)₂. 4H₂O and Na₂S₂O₈ were refluxed for 10 hours at 120°C to form β-MnO₂. The doping of Co, Ni and Cr were carried out using solid-state method with LiOH to form LiMₓMn₂₋ₓO₄. The instruments used included XRD, SEM-EDX, XPS, TEM, SAA, TG/DTA, FTIR, LCR meter and eight-channel battery analyzer. Microstructure analysis of LiMₓMn₂₋ₓO₄ was carried out on XRD powder data by two-stage method using FullProf program integrated into WinPlotR and Oscail Program as well as on binding energy data from XPS. The morphology of LiMₓMn₂₋ₓO₄ was studied with SEM-EDX, TEM, and SAA. The thermal stability test was performed with TG/DTA, the electrical conductivity was studied from the LCR meter data. The specific capacity of LiMₓMn₂₋ₓO₄ as lithium battery cathode was tested using an eight-channel battery analyzer. The results showed that the synthesis of LiMₓMn₂₋ₓO₄ (M: Co, Ni, Cr) was successfully carried out by reflux. The optimal temperature of calcination is 750°C. XRD characterization shows that LiMn₂O₄ has a cubic crystal structure with Fd3m space group. By using the CheckCell in the WinPlotr, the increase of Li/Mn mole ratio does not result in changes in the LiMn₂O₄ crystal structure. The doping of Co, Ni and Cr on LiMₓMn₂₋ₓO₄ (x = 0.02; 0.04; 0; 0.6; 0.08; 0.10) does not change the cubic crystal structure of Fd3m. All the formed crystals are polycrystals with the size of 100-450 nm. Characterization of LiMₓMn₂₋ₓO₄ (M: Co, Ni, Cr) microstructure by two-stage method shows the shrinkage of lattice parameter and cell volume. Based on its range of capacitance, the conductivity obtained at LiMₓMn₂₋ₓO₄ (M: Co, Ni, Cr) is an ionic conductivity with varying capacitance. The specific battery capacity at a voltage of 4799.7 mV for LiMn₂O₄; Li₁.₀₈Mn₁.₉₂O₄; LiCo₀.₁Mn₁.₉O₄; LiNi₀.₁Mn₁.₉O₄ and LiCr₀.₁Mn₁.₉O₄ are 88.62 mAh/g; 2.73 mAh/g; 89.39 mAh/g; 85.15 mAh/g; and 1.48 mAh/g respectively.

Keywords: LiMₓMn₂₋ₓO₄, solid-state, reflux, two-stage method, ionic conductivity, specific capacity

Procedia PDF Downloads 151

Authors: Benallou Yassine, Amara Kadda, Bouazza Boubakar, Soudini Belabbes, Arbouche Omar, M. Zemouli

Abstract:

The study of the pressure effect on the materials, their functionality and their properties is very important, insofar as it provides the opportunity to identify others applications such the optical properties in the alkaline earth chalcogenides, as like the SrS. Here we present the first-principles calculations which have been performed using the full potential linearized augmented plane wave method (FP-LAPW) within the Generalized Gradient Approximation developed by Perdew–Burke–Ernzerhor for solids (PBEsol). The calculated structural parameters like the lattice parameters, the bulk modulus B and their pressure derivative B' are in reasonable agreement with the available experimental and theoretical data. In addition, the elastic properties such as elastic constants (C11, C12, and C44), the shear modulus G, the Young modulus E, the Poisson’s ratio ν and the B/G ratio are also given. The treatments of exchange and correlation effects were done by the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential for the electronic. The pressure effect on the electronic properties was visualized by calculating the variations of the gap as a function of pressure. The obtained results are compared to available experimental data and to other theoretical calculations

Keywords: SrS, GGA-PBEsol+TB-MBJ, density functional, Perdew–Burke–Ernzerhor, FP-LAPW, pressure effect

Procedia PDF Downloads 535

Authors: O. M. Lemine

Abstract:

The effect of milling parameters on the structural and magnetic properties of nickel powder was investigated. The samples were characterized by X-ray powder diffraction and vibrating sample magnetometer (VSM). The results did not reveal any phase change of nickel during the milling. The average crystallite size decreases with a prolongation of milling times, whereas the lattice parameters increase. The hysteresis loop reveals the intrinsic magnetic behaviour. It was observed an increase in the magnetization which can be correlated to the volume expansion showed by XRD results.

Keywords: nickel powders, nanocrystallines, XRD, VSM

Procedia PDF Downloads 291

Authors: Shahin A. Abdel-Naby, James P. Colgan, Michael S. Pindzola

Abstract:

A time-dependent close-coupling method is developed to calculate a total, double and triple autoionization rates for hollow atomic ions of four-electron systems. This work was motivated by recent observations of the four-electron Auger process in near K-edge photoionization of C+ ions. The time-dependent close-coupled equations are solved using lattice techniques to obtain a discrete representation of radial wave functions and all operators on a four-dimensional grid with uniform spacing. Initial excited states are obtained by relaxation of the Schrodinger equation in imaginary time using a Schmidt orthogonalization method involving interior subshells. The radial wave function grids are partitioned over the cores on a massively parallel computer, which is essential due to the large memory requirements needed to store the coupled-wave functions and the long run times needed to reach the convergence of the ionization process. Total, double, and triple autoionization rates are obtained by the propagation of the time-dependent close-coupled equations in real-time using integration over bound and continuum single-particle states. These states are generated by matrix diagonalization of one-electron Hamiltonians. The total autoionization rates for each L excited state is found to be slightly above the single autoionization rate for the excited configuration using configuration-average distorted-wave theory. As expected, we find the double and triple autoionization rates to be much smaller than the total autoionization rates. Future work can be extended to study electron-impact triple ionization of atoms or ions. The work was supported in part by grants from the American University of Sharjah and the US Department of Energy. Computational work was carried out at the National Energy Research Scientific Computing Center (NERSC) in Berkeley, California, USA.

Keywords: hollow atoms, autoionization, auger rates, time-dependent close-coupling method

Procedia PDF Downloads 120

Authors: Y. Benallou, K. Amara, O. Arbouche

Abstract:

In this paper, we report a density functional study of the structural, electronic and elastic properties of the ordered phases of SrxPb1-xS ternary semiconductor alloys namely rocksalt compounds: PbS and SrS and the rocksalt-based compounds: SrPb3S4, SrPbS2, and Sr3PbS4. These First-principles calculations have been performed using the full potential linearized augmented plane wave method (FP-LAPW) within the Generalized Gradient Approximation developed by Perdew–Burke–Ernzerhor for solids (PBEsol). The calculated structural parameters like the lattice parameters, the bulk modulus B and their pressure derivative B' are in reasonable agreement with the available experimental and theoretical data. In addition, the elastic properties such as elastic constants (C11, C12, and C44), the shear modulus G, the Young modulus E, the Poisson’s ratio ν and the B/G ratio are also given. For the electronic properties calculations, the exchange and correlation effects were treated by the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential to prevent the shortcoming of the underestimation of the energy gaps in both LDA and GGA approximations. The obtained results are compared to available experimental data and to other theoretical calculations.

Keywords: SrxPb1-xS, GGA-PBEsol+TB-MBJ, density functional, Perdew–Burke–Ernzerhor, FP-LAPW

Procedia PDF Downloads 354

Authors: Mohammad Reza Akhavan Khaleghi

Abstract:

This paper shows changes done to the Reduced Finite Element Method (RFEM) that its result will be the most powerful numerical method that has been proposed so far (some forms of this method are so powerful that they can approximate the most complex equations simply Laplace equation!). Finite Element Method (FEM) is a powerful numerical method that has been used successfully for the solution of the existing problems in various scientific and engineering fields such as its application in CFD. Many algorithms have been expressed based on FEM, but none have been used in popular CFD software. In this section, full monopoly is according to Finite Volume Method (FVM) due to better efficiency and adaptability with the physics of problems in comparison with FEM. It doesn't seem that FEM could compete with FVM unless it was fundamentally changed. This paper shows those changes and its result will be a powerful method that has much better performance in all subjects in comparison with FVM and another computational method. This method is not to compete with the finite volume method but to replace it.

Keywords: reduced finite element method, new computational package, new finite element formulation, new higher-order form, new isogeometric analysis

Procedia PDF Downloads 74

Authors: C. Nakib, N. Ammouchi, A. Otmani, A. Djekoun, J. M. Grenèche

Abstract:

B2-structured FeAl was synthesized by an abrupt reaction during mechanical alloying (MA) of the elemental powders of Fe, Al and Ni. The structural, microstructural and morphological changes occurring in the studied material during MA were investigated by X-ray diffraction (XRD) and scanning electron microscopy (SEM). Two crystalline phases were found, the major one corresponding to FeAl bcc phase with a crystallite size less than 10 nm, a lattice strain up to 1.6% and a dislocation density of about 2.3 1016m-2. The other phase in low proportion was corresponding to Fe (Al,Ni) solid solution. SEM images showed an irregular morphology of powder particles.

Keywords: mechanical alloying, ternary composition, dislocation density, structural properties

Procedia PDF Downloads 244

Authors: O. Acan, Y. Keskin

Abstract:

In this study, we will carry out a comparative study between the reduced differential transform method, the adomian decomposition method, the variational iteration method and the homotopy analysis method. These methods are used in many fields of engineering. This is been achieved by handling a kind of 2-Dimensional and forth-order partial differential equations called the Kuramoto–Sivashinsky equations. Three numerical examples have also been carried out to validate and demonstrate efficiency of the four methods. Furthermost, it is shown that the reduced differential transform method has advantage over other methods. This method is very effective and simple and could be applied for nonlinear problems which used in engineering.

Keywords: reduced differential transform method, adomian decomposition method, variational iteration method, homotopy analysis method

Procedia PDF Downloads 400

Authors: Alaeddine Kaouka

Abstract:

The properties and characterization of Ti-6Al-4V alloys with different contents of Mo were investigated. Microstructure characterization and hardness are considered. The alloy structure was characterized by X-ray diffraction, SEM and optical microscopy. The results showed that the addition of Mo stabilized the β-phase in the treated solution condition. The Mo element added to titanium alloys changes the lattice parameters of phases. Microstructural observations indicate an obvious reduction in the prior grain size. The hardness has increased with the increase in β-phase stability, while Young’s modulus and ductility have decreased.

Keywords: characterization, mechanical properties, molybdenum, titanium alloy

Procedia PDF Downloads 221

Authors: Souici Abdelaziz, Tehami Mohamed, Rahal Nacer, Said Mohamed Bekkouche, Berthet Jean-Fabien

Abstract:

In this paper, the influence of the concrete slab creep on the initial deformability of a bent composite beam is modelled. This deformability depends on the rate of creep. This means the rise in value of the longitudinal strain ε c(x,t), the displacement D eflec(x,t) and the strain energy E(t). The variation of these three parameters can easily affect negatively the good appearance and the serviceability of the structure. Therefore, an analytical approach is designed to control the status of the deformability of the beam at the instant t. This approach is based on the Boltzmann’s superposition principle and very particularly on the irreversible law of deformation. For this, two conditions of compatibility and two other static equilibrium equations are adopted. The two first conditions are set according to the rheological equation of Dischinger. After having done a mathematical arrangement, we have reached a system of two differential equations whose integration allows to find the mathematical expression of each generalized internal force in terms of the ability of the concrete slab to creep.

Keywords: composite section, concrete, creep, deformation, differential equation, time

Procedia PDF Downloads 357

Authors: D.Rached, M.Rabah

Abstract:

First principles calculations are carried out to investigate the structural, electronic, and elastic properties of the utraincompressible materials, namely, noble metal carbide of Rhenium carbide (ReC) in four phases, the rocksalt (NaCl-B1), zinc blende (ZB-B2), the tungsten carbide(Bh) (WC), and the nickel arsenide (NiAs-B8).The ground state properties such as the equilibrium lattice constant, elastic constants, the bulk modulus its pressure derivate, and the hardness of ReC in these phases are systematically predicted by calculations from first–principles. The corresponding calculated bulk modulus is comparable with that of diamond, especially for the B8 –type rhenium carbide (ReC), the incompressibility along the c axis is demonstrated to exceed the linear incompressibility of diamond. Our calculations confirm in the nickel arsenide (B8) structure the ReC is found to be stable with a large bulk modulus B=440 GPa and the tungsten carbide (WC) structure becomes the most more favourable with to respect B3 and B1 structures, which ReC- WC is meta-stable. Furthermore, the highest bulk modulus values in the zinc blende (B3), rock salt (B1), tungsten carbide (WC), and the nickel arsenide (B8) structures (294GPa, 401GPa, 415GPa and 447 GPa, respectively) indicates that ReC is a hard material, and is superhard compound H(B8)= 36 GPa compared with the H(diamond)=96 GPa and H(c BN)=63.10 GPa.

Keywords: DFT, FP-LMTO, mechanical properties, elasticity, high pressure, thermodynamic properties, hard material

Procedia PDF Downloads 412

Authors: Savita, Pargam Vashishtha, Govind Gupta, Ankush Vij, Anup Thakur

Abstract:

The ligand field dependent visible as well as NIR emission of the Cr³+dopant in spinel hosts has attracted immense attention in tuning the color emitted by the material. In this research, Mg1-xCrxAl₂O₄(x=0.5, 1, 3, 5, and 10 mol%) nanocrystals have been synthesizedby solution combustion method. The synthesized nanocrystals possessed a single phase cubic structure. The strong absorption by host lattice defects (antisite defects, F centres) andd-d transitions of Cr³+ ions lead to radiative emission in the visible and NIR region, respectively. The red-NIR emission in photoluminescence spectra inferred the octahedral symmetry of Cr³+ ions and anticipated the site distortion by the presence ofCr³+ clusters and antisite defects in the vicinity of Cr³+ ions. The thermoluminescence response of UV and γ-irradiated Cr doped MgAl2O4 samples revealed the formation of various shallow and deep defects with doping Cr³+ions. The induced structural cation disorder with an increase in doping concentration caused photoluminescence quenching beyond 3 mol% Cr³+ doping. The color tuning exhibited by Cr doped MgAl₂O₄ nanocrystals by varying Cr³+ ion concentration and excitation wavelength find its applicability in solid state lighting.

Keywords: antisite defects, cation disorder, color tuning, combustion synthesis

Procedia PDF Downloads 141

Authors: Elvis Adam Alhassan, Kaiyu Tian, Akos Konadu, Ernest Zamanah, Michael Jackson Adjabui, Ibrahim Justice Musah, Esther Agyeiwaa Owusu, Emmanuel K. A. Agyeman

Abstract:

In this paper, how to solve simultaneous equations using the Elvis improved method is shown. The Elvis improved method says; to make one variable in the first equation the subject; make the same variable in the second equation the subject; equate the results and simplify to obtain the value of the unknown variable; put the value of the variable found into one equation from the first or second steps and simplify for the remaining unknown variable. The difference between our Elvis improved method and the substitution method is that: with Elvis improved method, the same variable is made the subject in both equations, and the two resulting equations equated, unlike the substitution method where one variable is made the subject of only one equation and substituted into the other equation. After describing the Elvis improved method, findings from 100 secondary students and the views of 5 secondary tutors to demonstrate the effectiveness of the method are presented. The study's purpose is proved by hypothetical examples.

Keywords: simultaneous equations, substitution method, elimination method, graphical method, Elvis improved method

Procedia PDF Downloads 82

Authors: Hao Yang, Lei Chen, Ting Mei, Jianbang Zheng

Abstract:

Currently, the uncooled PbSe photodetectors in the mid-infrared range (2-5μm) with sensitization technology extract more photoelectric response than traditional ones, and enable the room temperature (300K) photo-detection with high detectivity, which have attracted wide attentions in many fields. This technology generally contains the film fabrication with vapor phase deposition (VPD) and a sensitizing process with doping of oxygen and iodine. Many works presented in the recent years almost provide and high temperature activation method with oxygen/iodine vapor diffusion, which reveals that oxygen or iodine plays an important role in the sensitization of PbSe material. In this paper, we provide our latest experimental results and discussions in the stoichiometry of oxygen and iodine and its influence on the polycrystalline structure and photo-response. The experimental results revealed that crystal orientation was transformed from (200) to (420) by sensitization, and the responsivity of 5.42 A/W was gained by the optimal stoichiometry of oxygen and iodine with molecular density of I2 of ~1.51×1012 mm-3 and oxygen pressure of ~1Mpa. We verified that I2 plays a role in transporting oxygen into the lattice of crystal, which is actually not its major role. It is revealed that samples sensitized with iodine transform atomic proportion of Pb from 34.5% to 25.0% compared with samples without iodine from XPS data, which result in the proportion of about 1:1 between Pb and Se atoms by sublimation of PbI2 during sensitization process, and Pb/Se atomic proportion is controlled by I/O atomic proportion in the polycrystalline grains, which is very an important factor for improving responsivity of uncooled PbSe photodetector. Moreover, a novel sensitization and dopant activation method is proposed using oxygen ion implantation with low ion energy of < 500eV and beam current of ~120μA/cm2. These results may be helpful to understanding the sensitization mechanism of polycrystalline lead salt materials.

Keywords: polycrystalline PbSe, sensitization, transport, stoichiometry

Procedia PDF Downloads 313

Authors: Aicha Bouhlala, Sabah Chettibi

Abstract:

Doping CeO₂ with transition metals is an effective way of tuning its properties. In the present work, we have performed self-consistent ab-initio calculation using the full-potential linearized augmented plane-wave method (FP-LAPW), based on the density functional theory (DFT) as implemented in the Wien2k simulation code to study the structural, electronic, and magnetic properties of the compound Ce₁₋ₓCuₓO₂ (x=12.5%) fluorite type oxide and to explore the effects of dopant Cu in ceria. The exchange correlation potential has been treated using the Perdew-Burke-Eenzerhof revised of solid (PBEsol). In structural properties, the equilibrium lattice constant is observed for the compound, which exists within the value of 5.382 A°. In electronic properties, the spin-polarized electronic bandstructure elucidates the semiconductor nature of the material in both spin channels, with the compound was observed to have a narrow bandgap on the spin-down configuration (0.162 EV) and bandgap on the spin-up (2.067 EV). Hence, the doped atom Cu plays a vital role in increasing the magnetic moments of the supercell, and the value of the total magnetic moment is found to be 2.99438 μB. Therefore, the compound Cu-doped CeO₂ shows a strong ferromagnetic behavior. The predicted results propose the compound could be a good candidate for spintronics applications.

Keywords: Cu-doped CeO₂, DFT, Wien2k, properties

Procedia PDF Downloads 211

Authors: M. Ibrir, S. Berri, S. Lakel, D. Maouche And Y. Medkour

Abstract:

We have performed first-principle calculations of the structural, electronic and magnetic properties of KFeF3, KCoF3, KMnF3, KVF3, using full-potential linearized augmented plane-wave (FP-LAPW) scheme within GGA. Features such as the lattice constant, bulk modulus and its pressure derivative are reported. Also, we have presented our results of the band structure and the density of states. The magnetic moments of KFeF3, KCoF3, KMnF3, KVF3 compounds are in most came from the exchange-splitting of X-3d orbital.

Keywords: Ab initio calculations, electronic structure, magnetic materials

Procedia PDF Downloads 390

Authors: Arezoo Hakimi, Afshin Farahbakhsh

Abstract:

Herein, we comparison synthesized Fe3O4 using, hydrothermal method, Mechanochemical processes and solvent thermal method. The Hydrothermal Technique has been the most popular one, gathering interest from scientists and technologists of different disciplines, particularly in the last fifteen years. In the hydrothermal method Fe3O4 microspheres, in which many nearly monodisperse spherical particles with diameters of about 400nm, in the mechanochemical method regular morphology indicates that the particles are well crystallized and in the solvent thermal method Fe3O4 nanoparticles have good properties of uniform size and good dispersion.

Keywords: Fe3O4 nanoparticles, hydrothermal method, mechanochemical processes, solvent thermal method

Procedia PDF Downloads 315

Authors: Autcha Araveeporn

Abstract:

This paper presents a study about a nonparametric regression model consisting of a smoothing spline method and a penalized spline regression method. We also compare the techniques used for estimation and prediction of nonparametric regression model. We tried both methods with crude oil prices in dollars per barrel and the Stock Exchange of Thailand (SET) index. According to the results, it is concluded that smoothing spline method performs better than that of penalized spline regression method.

Keywords: nonparametric regression model, penalized spline regression method, smoothing spline method, Stock Exchange of Thailand (SET)

Procedia PDF Downloads 389

Authors: Erdogan Kaygan, Alvin Gatto

Abstract:

An investigation of adaptable winglets for enhancing morphing aircraft performance is described in this paper. The concepts investigated consist of various winglet configurations fundamentally centered on a baseline swept wing. The impetus for the work was to identify and optimize winglets to enhance the aerodynamic efficiency of a morphing aircraft. All computations were performed with Athena Vortex Lattice modelling with varying degrees of twist and cant angle considered. The results from this work indicate that if adaptable winglets were employed on aircraft’s improvements in aircraft performance could be achieved.

Keywords: aircraft, drag, twist, winglet

Procedia PDF Downloads 534

Authors: Su-Ning Wang, Yao-Qiang Chen

Abstract:

The CeO2-ZrO2-La2O3-Al2O3 composite oxides are synthesized using co-precipitation method by two different reactors (i.e. continuous stirred-tank reactor and batch reactor), and the corresponding Rh-only three-way catalysts are obtained by wet-impregnation approach. The textural, structural, morphology and redox properties of the support materials, as well as the catalytic performance of the Rh-only catalyst are investigated systematically. The results reveal that the materials (CZLA-C) synthesized by continuous stirred-tank reactor have a better physic-chemical properties than the counterpart material (CZLA-B) prepared by batch reactor. After aging treatment at 1000 ℃ for 5 h, the BET surface area and pore volume of S1 reach up to 76 m2 g-1 and 0.36 mL/g, respectively, which is higher than that of S2. The XRD and Raman results demonstrate that a high structural stability is obtained by S1 because of the negligible lattice variation and the slight grain growth after aging treatment. The SEM and TEM images display that the morphology of S1 is assembled by many homogeneous primary nanoparticles (about 6.12 nm) that are connected to form mesoporous structure The TPR measurement shows that S1 possesses a higher reduction ability than S2. Compared with the catalyst supported on the CZLA-B, the as-prepared CZLA-C demonstrates an improved three-way catalytic activity both before and after aging treatment.

Keywords: composite oxides, reactor, catalysis, catalytic performance

Procedia PDF Downloads 262

Authors: Etsuo Morishita

Abstract:

In this paper, we show shallow water in a tin box as an analogous simulation tool for high-speed aerodynamics education and research. It is customary that we use a water tank to create shallow water flow. While a flow in a water tank is not necessarily uniform and is sometimes wavy, we can visualize a clear supercritical flow even when we move a body manually in stationary water in a simple shallow tin box. We can visualize a blunt shock wave around a moving circular cylinder together with a shock pattern around a diamond airfoil. Another interesting analogous experiment is a hydrodynamic shock tube with water and tea. We observe the contact surface clearly due to color difference of the two liquids those are invisible in the real gas dynamics experiment. We first revisit the similarities between high-speed aerodynamics and shallow water hydraulics. Several educational and research experiments are then introduced for engineering students. Shallow water experiments in a tin box simulate properly the high-speed flows.

Keywords: aerodynamics compressible flow, gas dynamics, hydraulics, shock wave

Procedia PDF Downloads 264

Authors: María Magdalena Méndez-González, Miguel García Rocha, Carlos Manuel Yermo De la Cruz

Abstract:

Calcium phosphate (Ca5(PO4)3(X)) is widely used in orthopedic applications and is widely used as powder and granules. However, their presence in bone is in the form of nanometric needles 60 nm in length with a non-stoichiometric phase of apatite contains CO3-2, Na+, OH-, F-, and other ions in a matrix of collagen fibers. The crystal size, morphology control and interaction with cells are essential for the development of nanotechnology. The structural results of calcium phosphate, synthesized by chemical precipitation with crystal size of 22.85 nm are presented in this paper. The calcium phosphate powders were analyzed by X-ray diffraction, energy dispersive spectroscopy (EDS), infrared spectroscopy and FT-IR transmission electron microscopy. Network parameters, atomic positions, the indexing of the planes and the calculation of FWHM (full width at half maximum) were obtained. The crystal size was also calculated using the Scherer equation d (hkl) = cλ/βcosѲ. Where c is a constant related to the shape of the crystal, the wavelength of the radiation used for a copper anode is 1.54060Å, Ѳ is the Bragg diffraction angle, and β is the width average peak height of greater intensity. Diffraction pattern corresponding to the calcium phosphate called hydroxyapatite phase of a hexagonal crystal system was obtained. It belongs to the space group P63m with lattice parameters a = 9.4394 Å and c = 6.8861 Å. The most intense peak is obtained 2Ѳ = 31.55 (FWHM = 0.4798), with a preferred orientation in 121. The intensity difference between the experimental data and the calculated values is attributable to the temperature at which the sintering was performed. The intensity of the highest peak is at angle 2Ѳ = 32.11. The structure of calcium phosphate obtained was a hexagonal configuration. The intensity changes in the peaks of the diffraction pattern, in the lattice parameters at the corners, indicating the possible presence of a dopant. That each calcium atom is surrounded by a tetrahedron of oxygen and hydrogen was observed by infrared spectra. The unit cell pattern corresponds to hydroxyapatite and transmission electron microscopic crystal morphology corresponding to the hexagonal phase with a preferential growth along the c-plane was obtained.

Keywords: structure, nanoparticles, calcium phosphate, metallurgical and materials engineering

Procedia PDF Downloads 471

Authors: Sasitharan Ambicapathy, J. Vignesh, P. Sivaraj, Godfrey Derek Sams, K. Sabarinath, V. R. Sanal Kumar

Abstract:

The external flow simulation of a flying car at take off phase is a daunting task owing to the fact that the prediction of the transient unsteady flow features during its deployment phase is very complex. In this paper 3D numerical simulations of external flow of Ferrari F430 proposed flying car with different NACA 9618 rectangular wings have been carried. Additionally, the aerodynamics characteristics have been generated for optimizing its geometry for achieving the minimum take off velocity with better overall performance in both road and air. The three-dimensional standard k-omega turbulence model has been used for capturing the intrinsic flow physics during the take off phase. In the numerical study, a fully implicit finite volume scheme of the compressible, Reynolds-Averaged, Navier-Stokes equations is employed. Through the detailed parametric analytical studies we have conjectured that Ferrari F430 flying car facilitated with high wings having three different deployment histories during the take off phase is the best choice for accomplishing its better performance for the commercial applications.

Keywords: aerodynamics of flying car, air taxi, negative lift, roadable airplane

Procedia PDF Downloads 382

Authors: Bale Baidi Blaise, Gilles Marckmann, Liman Kaoye, Talaka Dya, Moustapha Bachirou, Gambo Betchewe, Tibi Beda

Abstract:

This work highlights the capabilities of particles swarm optimization (PSO) method to identify parameters of hyperelastic models. The study compares this method with Genetic Algorithm (GA) method, Least Squares (LS) method, Pattern Search Algorithm (PSA) method, Beda-Chevalier (BC) method and the Levenberg-Marquardt (LM) method. Four classic hyperelastic models are used to test the different methods through parameters identification. Then, the study compares the ability of these models to reproduce experimental Treloar data in simple tension, biaxial tension and pure shear.

Keywords: particle swarm optimization, identification, hyperelastic, model

Procedia PDF Downloads 131

Authors: Leila Momenzadeh, Alexander V. Evteev, Elena V. Levchenko, Tanvir Ahmed, Irina Belova, Graeme Murch

Abstract:

In this work, the phonon thermal conductivity of f.c.c. Al is investigated in detail in the temperature range 100 – 900 K within the framework of equilibrium molecular dynamics simulations making use of the Green-Kubo formalism and one of the most reliable embedded-atom method potentials. It is found that the heat current auto-correlation function of the f.c.c. Al model demonstrates a two-stage temporal decay similar to the previously observed for f.c.c Cu model. After the first stage of decay, the heat current auto-correlation function of the f.c.c. Al model demonstrates a peak in the temperature range 100-800 K. The intensity of the peak decreases as the temperature increases. At 900 K, it transforms to a shoulder. To describe the observed two-stage decay of the heat current auto-correlation function of the f.c.c. Al model, we employ decomposition model recently developed for phonon-mediated thermal transport in a monoatomic lattice. We found that the electronic contribution to the total thermal conductivity of f.c.c. Al dominates over the whole studied temperature range. However, the phonon contribution to the total thermal conductivity of f.c.c. Al increases as temperature decreases. It is about 1.05% at 900 K and about 12.5% at 100 K.

Keywords: aluminum, gGreen-Kubo formalism, molecular dynamics, phonon thermal conductivity

Procedia PDF Downloads 381