Search results for: cubic method

Authors: Rekab Djabri Hamza, Daoud Salah

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We report first-principles calculations of structural and magnetic properties of TmAs compound in zinc blende(B3) and CsCl(B2), structures employing the density functional theory (DFT) within the local density approximation (LDA). We use the full potential linear muffin-tin orbitals (FP-LMTO) as implemented in the LMTART-MINDLAB code (Calculation). Results are given for lattice parameters (a), bulk modulus (B), and its first derivatives(B’) in the different structures NaCl (B1) and CsCl (B2). The most important result in this work is the prediction of the possibility of transition; from cubic rocksalt (NaCl)→ CsCl (B2) (32.96GPa) for TmAs. These results use the LDA approximation.

Keywords: LDA, phase transition, properties, DFT

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Authors: Zhuoran Li, Guan Qin

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A robust and efficient compositional equilibrium characterization model for hydrate-containing systems is required, especially for time-critical simulations such as subsea pipeline flow assurance analysis, compositional simulation in hydrate reservoirs etc. A multiphase flash calculation framework, which combines Gibbs energy minimization function and cubic plus association (CPA) EoS, is developed to describe the highly non-ideal phase behavior of hydrate-containing systems. A non-iterative eigenvalue problem-solving approach for the trust-region sub-problem is selected to guarantee efficiency. The developed flash model is based on the state-of-the-art objective function proposed by Michelsen to minimize the Gibbs energy of the multiphase system. It is conceivable that a hydrate-containing system always contains polar components (such as water and hydrate inhibitors), introducing hydrogen bonds to influence phase behavior. Thus, the cubic plus associating (CPA) EoS is utilized to compute the thermodynamic parameters. The solid solution theory proposed by van der Waals and Platteeuw is applied to represent hydrate phase parameters. The trust-region method combined with the trust-region sub-problem non-iterative eigenvalue problem-solving approach is utilized to ensure fast convergence. The developed multiphase flash model's accuracy performance is validated by three available models (one published and two commercial models). Hundreds of published hydrate-containing system equilibrium experimental data are collected to act as the standard group for the accuracy test. The accuracy comparing results show that our model has superior performances over two models and comparable calculation accuracy to CSMGem. Efficiency performance test also has been carried out. Because the trust-region method can determine the optimization step's direction and size simultaneously, fast solution progress can be obtained. The comparison results show that less iteration number is needed to optimize the objective function by utilizing trust-region methods than applying line search methods. The non-iterative eigenvalue problem approach also performs faster computation speed than the conventional iterative solving algorithm for the trust-region sub-problem, further improving the calculation efficiency. A new thermodynamic framework of the multiphase flash model for the hydrate-containing system has been constructed in this work. Sensitive analysis and numerical experiments have been carried out to prove the accuracy and efficiency of this model. Furthermore, based on the current thermodynamic model in the oil and gas industry, implementing this model is simple.

Keywords: equation of state, hydrates, multiphase equilibrium, trust-region method

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Authors: Laras Tursilowati, Bambang Siswanto

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Urban climate change has short- and long-term implications for decision-makers in urban development. The problem for this important metropolitan regional of population and economic value is that there is very little usable information on climate change. Research about urban climate change has been carried out in Bali Indonesia by using Conformal Cubic Atmospheric Model (CCAM) that runs with Representative Concentration Pathway (RCP)4.5. The history data means average data from 1975 to 2005, climate projections with RCP4.5 scenario means average data from 2006 to 2099, and anomaly (urban climate change) is RCP4.5 minus history. The results are the history of temperature between 22.5-27.5 OC, and RCP4.5 between 25.5-29.5 OC. The temperature anomalies can be seen in most of northern Bali that increased by about 1.6 to 2.9 OC. There is a reduced humidity tendency (drier) in most parts of Bali, especially the northern part of Bali, while a small portion in the south increase moisture (wetter). The comfort index of Bali region in history is still relatively comfortable (20-26 OC), but on the condition RCP4.5 there is no comfortable area with index more than 26 OC (hot and dry). This research is expected to be useful to help the government make good urban planning.

Keywords: CCAM, comfort index, IPCC AR5, temperature, urban climate change

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Authors: M. Tabatabaee, N. Binavayan, M. R. Nateghi

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In this research nano-size of yttrium aluminum garnet (YAG) containing lanthanide metals was synthesized by the sol-gel method in presente citric acid as a complexing agent. Samarium (III) was used to synthesis of YAG:M3+. The prepared powders were characterized by powder X-ray diffraction (PXRD). The size distribution and morphology of the samples were analyzed by scanning electron microscopy (SEM). XRD results show that Sm, La, and ce doped YAG crystallizes in the cubic system and additional peaks compared to pure YAG can be assigned to the presence of Sm in the synthesize YAG. The SEM images show possess spherical nano-sized particle with average 50 nm in diameter.

Keywords: citric acid, nano particle, samarium, yttrium aluminum garnet

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Authors: Nattawipa Pakasri

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58S (60SiO2-36CaO-4P2O5), three-dimensionally ordered macroporous bioactive glasses (3DOM-BGs) were synthesized by the sol-gel method using dual templating methods. non-ionic surfactant Brij56 used as templates component produced mesoporous and the spherical PMMA colloidal crystals as one template component yielded either three-dimensionally ordered microporous products or shaped bioactive glass nanoparticles. The bioactive glass with aging step for 12 h at room temperature, no structure transformation occurred and the 3DOM structure was produced (Figure a) due to no shrinkage process between the aging step. After 48 h time of o 3DOM structure remained and, nanocube with ∼120 nm edge lengths and nanosphere particle with ∼50 nm was obtained (Figure c, d). PMMA packing templates have octahedral and tetrahedral holes to make 2 final shapes of 3DOM-BGs which is rounded and cubic, respectively. The ageing time change from 12h, 24h and 48h affected to the thickness of interconnecting macropores network. The wall thickness was gradually decrease after increase aging time.

Keywords: three-dimensionally ordered macroporous bioactive glasses, sol-gel method, PMMA, bioactive glass

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Authors: M. Harmel, H. Khachai

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The first principles within the full potential linearized augmented plane wave (FP-LAPW) method were applied to study the structural and electronic properties of cubic perovskite-type compounds BiAlO3 and BiGaO3. The lattice constant, bulk modulus, its pressure derivative, band structure and density of states were obtained. The results show that BiGaO3 should exhibit higher hardness and stiffness than BiAlO3. The Al–O or Ga–O bonds are typically covalent with a strong hybridization as well as Bi–O ones that have a significant ionic character. Both materials are weakly ionic and exhibit wide and indirect band gaps, which are typical of insulators.

Keywords: DFT, Ab initio, electronic structure, Perovskite structure, ferroelectrics

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Authors: B. Bouadjemi, S. Bentata, T. Lantri, Souidi Amel, W.Bensaali, A. Zitouni, Z. Aziz

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We performed first-principle calculations, the full-potential linearized augmented plane wave (FP-LAPW) method is used to calculate structural, optoelectronic and magnetic properties of cubic halide perovskites CsPbX3 (X= F,I). We employed for this study the GGA approach and for exchange is modeled using the modified Becke-Johnson (mBJ) potential to predicting the accurate band gap of these materials. The optical properties (namely: the real and imaginary parts of dielectric functions, optical conductivities and absorption coefficient absorption make this halide perovskites promising materials for solar cells applications.

Keywords: halide perovskites, mBJ, solar cells, FP-LAPW, optoelectronic properties, absorption coefficient

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Authors: Joseph C. Chen, Venkata Karthik Jakka

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The main objective of this research is to optimize tensile strength and dimensional accuracy in injection molding processes using Taguchi Parameter Design. An L16 orthogonal array (OA) is used in Taguchi experimental design with five control factors at four levels each and with non-controllable factor vibration. A total of 32 experiments were designed to obtain the optimal parameter setting for the process. The optimal parameters identified for the shrinkage are shot volume, 1.7 cubic inch (A4); mold term temperature, 130 ºF (B1); hold pressure, 3200 Psi (C4); injection speed, 0.61 inch3/sec (D2); and hold time of 14 seconds (E2). The optimal parameters identified for the tensile strength are shot volume, 1.7 cubic inch (A4); mold temperature, 160 ºF (B4); hold pressure, 3100 Psi (C3); injection speed, 0.69 inch3/sec (D4); and hold time of 14 seconds (E2). The Taguchi-based optimization framework was systematically and successfully implemented to obtain an adjusted optimal setting in this research. The mean shrinkage of the confirmation runs is 0.0031%, and the tensile strength value was found to be 3148.1 psi. Both outcomes are far better results from the baseline, and defects have been further reduced in injection molding processes.

Keywords: injection molding processes, taguchi parameter design, tensile strength, high-density polyethylene(HDPE)

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Authors: A. Elsayed, M. H. Dewaidar, M. Ghali

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We report on deposition of smooth, pinhole-free, low-surface roughness ( < 4nm) and high optical quality cadmium sulfide (CdS) thin films on glass substrates using our new method based on chemical surface deposition principle. In this method, cadmium acetate and thiourea are used as reactants under special growth conditions for deposition of CdS films. X-ray diffraction (XRD) measurements were used to examine the crystal structure properties of the deposited CdS films. In addition, UV-vis transmittance and low-temperature (4K) photoluminescence (PL) measurements were performed for quantifying optical properties of the deposited films. Interestingly, we found that XRD pattern of the deposited films has dramatically changed when the growth temperature was raised during the reaction. Namely, the XRD measurements reveal a structural change of CdS film from Cubic to Hexagonal phase upon increase in the growth temperature from 75 °C to 200 °C. Furthermore, the deposited films show high optical quality as confirmed from observation of both sharp edge in the transmittance spectra and strong PL intensity at room temperature. Also, we found a strong effect of the growth conditions on the optical band gap of the deposited films; where remarkable red-shift in the absorption edge with temperature is clearly seen in both transmission and PL spectra. Such tuning of both optical band gap and crystal structure of the deposited CdS films; can be utilized for tuning the electronic bands alignments between CdS and other light harvesting materials, like CuInGaSe or CdTe, for potential improvement in the efficiency of all-solution processed solar cells devices based on these heterostructures.

Keywords: thin film, CdS, new method, optical properties

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Authors: Ali Khaleel Kareem, Shian Gao, Ahmed Qasim Ahmed

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A numerical investigation of unsteady mixed convection heat transfer in a 3D moving top wall enclosure, which has a central rotating cylinder and uses either artificial roughness on the bottom hot plate or smooth bottom hot plate to study the heat transfer enhancement, is completed for fixed circular cylinder, and anticlockwise and clockwise rotational speeds, -1 ≤ Ω ≤ 1, at Reynolds number of 5000. The top lid-driven wall was cooled, while the other remaining walls that completed obstructed cubic were kept insulated and motionless. A standard k-ε model of Unsteady Reynolds-Averaged Navier-Stokes (URANS) method is involved to deal with turbulent flow. It has been clearly noted that artificial roughness can strongly control the thermal fields and fluid flow patterns. Ultimately, the heat transfer rate has been dramatically increased by involving artificial roughness on the heated bottom wall in the presence of rotating cylinder.

Keywords: artificial roughness, lid-driven cavity, mixed convection heat transfer, rotating cylinder, URANS method

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Authors: H. Krarcha

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The structural, elastic, vibrational and thermal properties of AHfO3 compounds with the cubic perovskites structure have been investigated, by employing a first principles method, using the plane wave pseudo potential calculations (PP-PW), based on the density functional theory (DFT), within the local density approximation (LDA). The optimized lattice parameters, independent elastic constants (C11, C12 and C44), bulk modulus (B), compressibility (b), shear modulus (G), Young’s modulus (Y ), Poisson’s ratio (n), Lame´’s coefficients (m, l), as well as band structure, density of states and electron density distributions are obtained and analyzed in comparison with the available theoretical and experimental data. For the first time the numerical estimates of elastic parameters of the polycrystalline AHfO3 ceramics (in framework of the VoigteReusseHill approximation) are performed. The quasi-harmonic Debye model, by means of total energy versus volume calculations obtained with the FP-LAPW method, is applied to study the thermal and vibrational effects. Predicted temperature and pressure effects on the structural parameters, thermal expansions, heat capacities, and Debye temperatures are determined from the non-equilibrium Gibbs functions.

Keywords: Hafnium, elastic propreties, first principles calculation, perovskite

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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: Raghvendra Singh Yadav, Ivo Kuřitka, Jarmila Vilcakova, Pavel Urbanek, Michal Machovsky, David Skoda

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In this report, the impact of Gd³⁺ substitution in ZnFe₂O₄ spinel ferrite nanoparticles on structural, optical and magnetic properties was investigated. ZnFe₂₋ₓGdₓO₄ (x=0.00, 0.05, 0.10, 0.15, 0.20) nanoparticles were synthesized by honey-mediated sol-gel combustion method. X-ray diffraction, Raman Spectroscopy and Fourier Transform Infrared Spectroscopy confirmed the formation of cubic spinel ferrite crystal structure. The morphology and elemental analysis were studied using field emission scanning electron microscopy (FE-SEM) and energy dispersive X-ray spectroscopy, respectively. UV-Visible reflectance spectroscopy revealed band gap variation with concentration of Gd³⁺ substitution in ZnFe₂O₄ nanoparticles. Magnetic property was studied using vibrating sample magnetometer at room temperature. The synthesized spinel ferrite nanoparticles showed ferromagnetic behaviour. The evaluated magnetic parameters such as saturation magnetization, coercivity and remanence showed variation with Gd³⁺ substitution in spinel ferrite nanoparticles. This work was supported by the Ministry of Education, Youth and Sports of the Czech Republic – Program NPU I (LO1504).

Keywords: sol-gel combustion method, nanoparticles, magnetic property, optical property

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Authors: Rayleigh Dada Abu, Halilu Ahmad Shaba

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Siltation is a serious problem that affects public water supply infrastructures such as dams and reservoirs. It is a major problem which threatens the performance and sustainability of dams and reservoirs. It reduces the dam capacity for flood control, potable water supply, changes water stage, reduces water quality and recreational benefits. The focus of this study is the Lower Usuma reservoir. At completion the reservoir had a gross storage capacity of 100 × 106 m3 (100 million cubic metres), a maximum operational level of 587.440 m a.s.l., with a maximum depth of 49 m and a catchment area of 241 km2 at dam site with a daily designed production capacity of 10,000 cubic metres per hour. The reservoir is 1,300 m long and feeds the treatment plant mainly by gravity. The reservoir became operational in 1986 and no survey has been conducted to determine its current storage capacity and rate of siltation. Hydrographic survey of the reservoir by integrated acoustic echo-sounding technique was conducted in November 2012 to determine the level and rate of siltation. The result obtained shows that the reservoir has lost 12.0 meters depth to siltation in 26 years of its operation; indicating 24.5% loss in installed storage capacity. The present bathymetric survey provides baseline information for future work on siltation depth and annual rates of storage capacity loss for the Lower Usuma reservoir.

Keywords: sedimentation, lower Usuma reservoir, acoustic echo sounder, bathymetric survey

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Authors: R. O. Ocaya, J. J. Terblans

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The laws of Newtonian mechanics allow ab-initio molecular dynamics to model and simulate particle trajectories in material science by defining a differentiable potential function. This paper discusses some considerations for the coding of ab-initio programs for simulation on a standalone computer and illustrates the approach by C language codes in the context of embedded metallic atoms in the face-centred cubic structure. The algorithms use velocity-time integration to determine particle parameter evolution for up to several thousands of particles in a thermodynamical ensemble. Such functions are reusable and can be placed in a redistributable header library file. While there are both commercial and free packages available, their heuristic nature prevents dissection. In addition, developing own codes has the obvious advantage of teaching techniques applicable to new problems.

Keywords: C language, molecular dynamics, simulation, embedded atom method

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Authors: M. Vadivel, R. Ramesh Babu

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Spinel ferrite magnetic nanomaterials have received a great deal of attention in recent years due to their wide range of potential applications in various fields such as magnetic data storage and microwave device applications. Among the family of spinel ferrites, cobalt ferrite (CoFe2O4) has been widely used in the field of high-frequency applications because of its remarkable material qualities such as moderate saturation magnetization, high coercivity, large permeability at higher frequency and high electrical resistivity. For aforementioned applications, the materials should have an improved electrical property, especially enhancement in the dielectric properties. It is well known that the substitution of rare earth metal cations in Fe3+ site of CoFe2O4 nanoparticles leads to structural distortion and thus significantly influences the structural and morphological properties whereas greatly modifies the electrical and magnetic properties of a material. In the present investigation, we report on the influence of lanthanum (La3+) ion substitution on the structural, morphological, dielectric and magnetic properties of CoFe2O4 magnetic nanoparticles prepared by co-precipitation method. Powder X-ray diffraction patterns reveal the formation of inverse cubic spinel structure with the signature of LaFeO3 phase at higher La3+ ion concentrations. Raman and Fourier transform infrared spectral analysis also confirms the formation of inverse cubic spinel structure and Fe-O symmetrical stretching vibrations of CoFe2O4 nanoparticles, respectively. Transmission electron microscopy study reveals that the size of the particles gradually increases with increasing La3+ ion concentrations whereas the agglomeration gets slightly reduced for La3+ ion substituted CoFe2O4 nanoparticles than that of undoped CoFe2O4 nanoparticles. Dielectric properties such as dielectric constant and dielectric loss were recorded as a function of frequency and temperature which reveals that the dielectric constant gradually increases with increasing temperatures as well as La3+ ion concentrations. The increased dielectric constant might be the reason that the formation of LaFeO3 secondary phase at higher La3+ ion concentrations. Magnetic measurement demonstrates that the saturation magnetization gradually decreases from 61.45 to 25.13 emu/g with increasing La3+ ion concentrations which is due to the nonmagnetic nature of La3+ ions substitution.

Keywords: cobalt ferrite, co-precipitation, dielectric properties, saturation magnetization

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

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

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

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Authors: E. M. Hassan, A. L. Kalamkarov

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Two micromechanical models for 3D smart composite with embedded periodic or nearly periodic network of generally orthotropic reinforcements and actuators are developed and applied to cubic structures with unidirectional orientation of constituents. Analytical formulas for the effective piezothermoelastic coefficients are derived using the Asymptotic Homogenization Method (AHM). Finite Element Analysis (FEA) is subsequently developed and used to examine the aforementioned periodic 3D network reinforced smart structures. The deformation responses from the FE simulations are used to extract effective coefficients. The results from both techniques are compared. This work considers piezoelectric materials that respond linearly to changes in electric field, electric displacement, mechanical stress and strain and thermal effects. This combination of electric fields and thermo-mechanical response in smart composite structures is characterized by piezoelectric and thermal expansion coefficients. The problem is represented by unit-cell and the models are developed using the AHM and the FEA to determine the effective piezoelectric and thermal expansion coefficients. Each unit cell contains a number of orthotropic inclusions in the form of structural reinforcements and actuators. Using matrix representation of the coupled response of the unit cell, the effective piezoelectric and thermal expansion coefficients are calculated and compared with results of the asymptotic homogenization method. A very good agreement is shown between these two approaches.

Keywords: asymptotic homogenization method, finite element analysis, effective piezothermoelastic coefficients, 3D smart network composite structures

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Authors: Maryam Kiani, Abdul Basit Kiani

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Simple hydrothermal method to synthesize new nanocomposites consisting of nitrogen-doped graphene and NiFe₂O₄. By analyzing the X-Ray Powder Diffraction (XRD) images, we confirmed that the NiFe₂O₄ phase is pure and has a Face Centered Cubic (FCC) structure. The average size of the NiFe₂O₄ nanoparticles is approximately 40±2 nm. Additionally, we used X-ray photoelectron spectroscopy (XPS) to study the surface chemical composition and cation oxidation states of both the NiFe₂O₄ nanoparticles and the nitrogen-doped graphene/NiFe₂O₄ nanocomposites. A magnetic interaction between nitrogen doped graphene/NiFe₂O₄ was studied. Increases in hydrothermal synthesis temperature lead to the improved crystalline structure of NiFe₂O₄ nanoparticles, which improves the magnetic properties.

Keywords: nickel ferrite spinal, nitrogen doped graphene, magnetic nanocomposite, hydrothermal synthesis

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Authors: Seokyoon Moon, Yun-Ho Ahn, Heejoong Kim, Sujin Hong, Yunseok Lee, Youngjune Park

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Gas hydrate is a non-stoichiometric crystalline compound consisting of host water-framework and low molecular weight guest molecules. Small gaseous molecules such as CH₄, CO₂, and N₂ can be captured in the host water framework lattices of the gas hydrate with specific temperature and pressure conditions. The three well-known crystal structures of structure I (sI), structure II (sII), and structure H (sH) are determined by the size and shape of guest molecules. In this study, we measured the phase equilibria of binary (2,2-dimethyl-1-propanol + CO₂, CH₄, N₂) hydrates to explore their fundamental thermodynamic characteristics. We identified the structure of the binary gas hydrate by employing synchrotron high-resolution powder diffraction (HRPD), and the guest distributions in the lattice of gas hydrate were investigated via dispersive Raman and ¹³C solid-state nuclear magnetic resonance (NMR) spectroscopies. The end-to-end distance of 2,2-dimethyl-1-propanol was calculated to be 7.76 Å, which seems difficult to be enclathrated in large cages of sI or sII. However, due to the flexibility of the host water framework, binary hydrates of sI or sII types can be formed with the help of small gas molecule. Also, the synchrotron HRPD patterns revealed that the binary hydrate structure highly depends on the type of help gases; a cubic Fd3m sII hydrate was formed with CH₄ or N₂, and a cubic Pm3n sI hydrate was formed with CO₂. Interestingly, dispersive Raman and ¹³C NMR spectra showed that the unique tuning phenomenon occurred in binary (2,2-dimethyl-1-propanol + CO₂) hydrate. By optimizing the composition of NPA, we can achieve both thermodynamic stability and high CO₂ storage capacity for the practical application to CO₂ capture.

Keywords: clathrate, gas hydrate, neopentyl alcohol, CO₂, tuning phenomenon

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Authors: Shivaji M. Sonawane, N. B. Chaure

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ZnTe is direct band gap, the P-type semiconductor with the high absorption coefficient of the order of 104cm-1 is suitable for solar cell development. It can be used as a low resistive ohmic contact to CdS/CdTe or tandem solar cell application. ZnTe and Cu-ZnTe thin film have been electrochemically synthesized on to fluorine-doped tin oxide coated glass substrates using three electrode systems containing Ag/AgCl, graphite and FTO as reference, counter and working electrode respectively were used to deposit the thin films. The aqueous electrolytic solution consist of 0.5M TeO2, 0.2M ZnSO4, and 0.1M Na3C6H5O7:2H2O, 0.1MC6H8O7:H2O and 0.1mMCuSO4 with PH 2.5 at room temperature was used. The reaction mechanism is studied in the cyclic voltammetry to identify the deposition potentials of ZnTe and Cu-ZnTe.The potential was optimized in the range -0,9 to -1,1 V. Vs Ag/AgCl reference electrode. The effect of deposition potential on the structural properties was studied by using X-ray diffraction. The X-ray diffraction result reveled cubic crystal structure of ZnTe with preferential (111) orientation with cubic structure. The surface morphology and film composition were analyzed by means of Scanning electron microscopy (SEM) and Energy Dispersive Analysis of X- Rays (EDAX). The optical absorption measurement has been analyzed for the band gap determination of deposited layers about 2.26 eV by UV-Visible spectroscopy. The drastic change in resistivity has been observed due to incorporation of copper probably due to the diffusion of Cu into grain boundaries.

Keywords: ohmic back contact, zinc telluride, electrodeposition, photovoltaic devices

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Authors: Javier Varillas, Jorge Alcalá

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We investigate dislocation avalanche phenomena in face-centered cubic (FCC) and body-centered cubic (BCC) crystals using massive, large-scale molecular dynamics (MD) simulations. The analysis is focused on the intermittent development of dense dislocation arrangements subjected to uniaxial tensile straining under displacement control. We employ a novel computational scheme that allows us to inject an entangled dislocation structure in periodic MD domains. We assess the emission of plastic bursts (or dislocation avalanches) in terms of the sharp stress drops detected in the stress-strain curve. The plastic activity corresponds to the sporadic operation of specific dislocation glide processes exhibiting quiescent periods between successive avalanche events. We find that the plastic intermittences in our simulations do not overlap in time under sufficiently low strain rates as dissipation operates faster than driving, where the dense dislocation networks evolve through the emission of dislocation avalanche events whose carried slip adheres to self-organized power-law distributions. These findings enable the extension of the slip distributions obtained from strict displacement-controlled micropillar compression experiments towards smaller values of slip size. Our results furnish further understanding upon the development of entangled dislocation networks in metal plasticity, including specific mechanisms of dislocation propagation and annihilation, along with the evolution of specific dislocation populations through dislocation density analyses.

Keywords: dislocations, intermittent plasticity, molecular dynamics, slip distributions

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Authors: Soumyajit Koley, Kuladeep Rajamudili, Supriyo Ganguly

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In recent years, iron-based shape-memory alloys have been emerging as an inexpensive alternative to costly Ni-Ti alloy and thus considered suitable for many different applications in civil structures. Fe-17Mn-10Cr-5Si-4Ni-0.5V-0.5C alloy contains 37 wt.% of total solute elements. Such complex multi-component metallurgical system often leads to severe solute segregation and solidification cracking. Wire-arc additive manufacturing (WAAM) of Fe-17Mn-10Cr-5Si-4Ni-0.5V-0.5C alloy was attempted using a cold-wire fed plasma arc torch attached to a 6-axis robot. Self-standing walls were manufactured. However, multiple vertical cracks were observed after deposition of around 15 layers. Microstructural characterization revealed open surfaces of dendrites inside the crack, confirming these cracks as solidification cracks. Machine hammer peening (MHP) process was adopted on each layer to cold work the newly deposited alloy. Effect of MHP traverse speed were varied systematically to attain a window of operation where cracking was completely stopped. Microstructural and textural analysis were carried out further to correlate the peening process to microstructure.MHP helped in many ways. Firstly, a compressive residual stress was induced on each layer which countered the tensile residual stress evolved from solidification process; thus, reducing net tensile stress on the wall along its length. Secondly, significant local plastic deformation from MHP followed by the thermal cycle induced by deposition of next layer resulted into a recovered and recrystallized equiaxed microstructure instead of long columnar grains along the vertical direction. This microstructural change increased the total crack propagation length and thus, the overall toughness. Thirdly, the inter-layer peening significantly reduced the strong cubic {001} crystallographic texture formed along the build direction. Cubic {001} texture promotes easy separation of planes and easy crack propagation. Thus reduction of cubic texture alleviates the chance of cracking.

Keywords: Iron-based shape-memory alloy, wire-arc additive manufacturing, solidification cracking, inter-layer cold working, machine hammer peening

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Authors: Ayed S. Al-Shihri, Abul Kalam, Abdullah G. Al-Sehemi, Gaohui Du, Tokeer Ahmad, Ahmad Irfan

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We report here the synthesis of nickel oxide (NiO) nanoparticles by microwave-assisted method, using a common precipitating agent followed by calcination in air at 400°C. The effect of the microwave and pH on the crystallite size, morphology, structure, energy band gap and surface area of NiO have been investigated by means of powder X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), high resolution transmission electron microscopy (HRTEM), Fourier transform infrared spectroscopy (FTIR), ultraviolet visible spectroscopy (UV-vis) and BET surface area studies. X-ray diffraction studies showed the formation of monophasic and highly crystalline cubic NiO. TEM analysis led to decrease the average grain size of NiO nanoparticles from 16.5 nm to 14 nm on increasing the amount of NaOH. FTIR studies also confirm the formation of NiO nanoparticles. It was observed that on increasing the volume of NaOH, the optical band gap energy (2.85 eV to 2.95 eV) and specific surface area (33.1 to 39.8 m2/g) increases, however the average particles size decreases (16.5 nm to 14 nm). This method may be extended to large scale synthesis of other metal oxides nanoparticles and the present study could be used for the potential applications in water treatment and many other fields.

Keywords: BET surface area analysis, electron microscopy, optical properties, X-ray techniques

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Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

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We present the molecular dynamic simulations results of the structural and dynamical properties of the zinc-blende GaBi over a wide range of temperature (300-1000) K. Our simulation where performed in the framework of the three-body Tersoff potential, which accurately reproduces the lattice constants and elastic constants of the GaBi. A good agreement was found between our calculated results and the available theoretical data of the lattice constant, the bulk modulus and the cohesive energy. Our study allows us to predict the thermodynamic properties such as the specific heat and the lattice thermal expansion. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: Gallium compounds, molecular dynamics simulations, interatomic potential thermodynamic properties, structural phase transition

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Authors: Murat Tosunoglu, Cigdem Gul, Nurcihan Hacioglu, Nurdan Tepeova

Abstract:

Amphibian and Reptilian species are influenced by pollution and habitat destruction. Blood parameters of Amphibia species were particularly affected by the negative environmental conditions. Studied frog samples 36 clinically normal Pelophylax ridibundus individuals were captured along the Biga Stream between April–June 2014. When comparing our findings with the Turkish legislation (Water pollution control regulation), the 1. Locality of the Biga stream in terms of total coliform classified as "high quality water" (Coliform: 866.66 MPN/100 mL), while the 2. locality was a "contaminated water" (Coliform: 53266.66 MPN/100 mL). Blood samples of the live specimens were obtained in the laboratory within one day of their capture. The blood samples were taken from the etherized frogs by means of ventriculus punctures, via heparinized hematocrit capillaries. Hematological and biochemical analyses based on high quality water and contaminated water, respectively, are as follows: Red blood cell count (444210.52-426846.15 per cubic millimeter of blood), white blood cell count (4215.78-4684.61 per cubic millimeter of blood), hematocrit value (29.25-29.43 %), hemoglobin concentration (7.76-7.22 g/dl), mean corpuscular volume (637.64-719.99 fl), mean corpuscular hemoglobin (184.78-174.75 pg), mean corpuscular hemoglobin concentration (29.44-24.82 %), glucose (103.74-124.13 mg/dl), urea (87.68-81.72 mg/L), cholesterol (148.20-197.39 mg/dl), creatinine (0.29-0.28 mg/dl), uric acid (10.26-7.55 mg/L), albumin (1.13-1.39 g/dl), calcium (11.45-9.70 mg/dl), triglyceride (135.23-155.85 mg/dl), total protein (4.26-3.73 g/dl), phosphorus (6.83-17.86 mg/dl), and magnesium (0.95-1.06 mg/dl). The some hematological parameters in P. ridibundus specimens are given for the first time in this study. No water quality dependent variation was observed in clinic hematology parameters measured.

Keywords: Pelophylax ridibundus, hematological parameters, biochemistry, freshwater quality

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Authors: Tarek S. Jamil, H. A. Abbas, Rabab A. Nasr, Eman S. Mansor, Rose-Noëlle Vannier

Abstract:

The citrate manner (Pechini method) was utilized in elaboration of a novel Nano-sized BaFe(1-x)CuxO3 (x=0.01, 0.05 and 0.10). The prepared photocatalysts were characterized by x-ray diffraction, diffuse reflectance, TEM and the surface area. The prepared samples have a mixture of cubic perovskite structure (main) and orthorhombic phases. The effect of different loads of copper as dopant on the structural properties as well as the photocatalytic activity was demonstrated. The lattice parameter and the unit cell volume of the prepared materials are given. Doping with copper increased the photocatalytic activity of BaFeO3 several times in abstraction of hazardous atrazine that causes acute problems in drinking water treatment facilities. This may be reasoned to low band gap energy of copper doped BaFe(1-x)CuxO3 attributed to oxygen vacancies formation.

Keywords: photocatalysis, nano-sized, BaFeO3, copper doping, atrazine

Procedia PDF Downloads 326

Authors: Zehai Yu, Hui Zhu, Linglong Lin, Huawei Liang, Biao Yu, Weixin Huang

Abstract:

With the development of intelligent vehicle systems, a high-precision road map is increasingly needed in many aspects. The automatic lane lines extraction and modeling are the most essential steps for the generation of a precise lane-level road map. In this paper, an automatic lane-level road map generation system is proposed. To extract the road markings on the ground, the multi-region Otsu thresholding method is applied, which calculates the intensity value of laser data that maximizes the variance between background and road markings. The extracted road marking points are then projected to the raster image and clustered using a two-stage clustering algorithm. Lane lines are subsequently recognized from these clusters by the shape features of their minimum bounding rectangle. To ensure the storage efficiency of the map, the lane lines are approximated to cubic polynomial curves using a Bayesian estimation approach. The proposed lane-level road map generation system has been tested on urban and expressway conditions in Hefei, China. The experimental results on the datasets show that our method can achieve excellent extraction and clustering effect, and the fitted lines can reach a high position accuracy with an error of less than 10 cm.

Keywords: curve fitting, lane-level road map, line recognition, multi-thresholding, two-stage clustering

Procedia PDF Downloads 107

Authors: Shari Ann S. Botin, Ruziel Larmae T. Gimpaya, Rembrant Rockwell Gamboa, Rinlee Butch M. Cervera

Abstract:

In recent years, demand for the use of solid electrolytes as alternatives to liquid electrolytes has increased due to recurring battery safety and stability issues, in addition to an increase in energy density requirement which can be made possible by using solid electrolytes. Among the solid electrolyte systems, Li7La3Zr2O12 (LLZ) is one of the most promising as it exhibits good chemical stability against Li metal and has a relatively high ionic conductivity. In this study, pure and doped LLZ were synthesized via conventional solid state reaction. The precursor chemicals (such as LiOH, La2O3, Ga2O3 and ZrO2) were ground and then calcined at 900 °C, pressed into pellets and finally sintered at 1000 °C to 1200 °C. The microstructure and ionic conductivity of the obtained samples have been investigated. Results show that for pure LLZ, sintering at lower temperature (1000 °C) produced tetragonal LLZ while sintering at higher temperatures (≥ 1150 °C) produced cubic LLZ based from the XRD results. However, doping with Ga produces an easier formation of LLZ with cubic structure at lower sintering duration. On the other hand, the lithium conductivity of the samples was investigated using electrochemical impedance spectroscopy at room temperature. Among the obtained samples, Ga-doped LLZ sintered at 1150 °C obtained the highest ionic conductivity reaching to about 1x10⁻⁴ S/cm at room temperature. In addition, fabrication and initial investigation of an all-solid state Lithium Battery using the synthesized LLZ sample with the use of commercial cathode materials have been investigated.

Keywords: doped LLZ, lithium-ion battery, pure LLZ, solid electrolytes

Procedia PDF Downloads 231

Authors: Elkington Sibusiso Mnguni

Abstract:

The Mokolo-Crocodile Water Augmentation Project (MCWAP) is located in the Limpopo Province in the northern-western part of South Africa. Its purpose is to increase water supply by 30 million cubic meters per year to meet current and future demand for users, including power stations, mining houses, and the local municipality in the Lephalale area. This paper documents the planning and implementation aspects of the MCWAP infrastructure project. The study will add to the body of knowledge with respect to bulk water infrastructure development in water-scarce regions. The method used to gather and collate relevant data and information was the desktop study. The key finding was that the project was successfully completed in 2015 using conventional project management and construction methods. The project is currently being operated and maintained by the National Department of Water and Sanitation.

Keywords: construction, contract management, infrastructure project, project management

Procedia PDF Downloads 269