Search results for: lattice boltzmann method

Authors: Liyew Yizengaw Yitayih

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

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

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

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

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

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Authors: Gitanjali Pagare, Hansa Devi, S. P. Sanyal

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Full-potential linearized augmented plane wave (FLAPW) method has been employed within the generalized gradient approximation (GGA) and local spin density approximation (LSDA) as the exchange correlation potential to investigate elastic properties of LaX (X = Cd and Hg) in their B2-type (CsCl) crystal structure. The calculated ground state properties such as lattice constant (a0), bulk modulus (B) and pressure derivative of bulk modulus (B') agree well with the available experimental results. The second order elastic constants (C11, C12 and C44) have been calculated. The ductility or brittleness of these intermetallic compounds is predicted by using Pugh’s rule B/GH and Cauchy’s pressure (C12-C44). The calculated results indicate that LaHg is the ductile whereas LaCd is brittle in nature.

Keywords: ductility/brittleness, elastic constants, equation of states, FP-LAPW method, intermetallics

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

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

Keywords: MgO, UV LED, ZnMgO, ZnO

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Authors: M. A. Ghebouli, A. Bouhemadou, H. Choutri, L. Louaila

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Some physical properties of the cubic perovskites CsXF3 (X = Sr, Ca, and Hg) have been investigated using pseudopotential plane–wave (PP-PW) method based on the density functional theory (DFT). The calculated lattice constants within GGA (PBE) and LDA (CA-PZ) agree reasonably with the available experiment data. The elastic constants and their pressure derivatives are predicted using the static finite strain technique. We derived the bulk and shear moduli, Young’s modulus, Poisson’s ratio and Lamé’s constants for ideal polycrystalline aggregates. The analysis of B/G ratio indicates that CsXF3 (X = Ca, Sr, and Hg) are ductile materials. The thermal effect on the volume, bulk modulus, heat capacities CV, CP, and Debye temperature was predicted.

Keywords: perovskite, PP-PW method, elastic constants, electronic band structure

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Authors: Nikhil Jain, Yang Xu, Bin Yu

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

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

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Authors: Bahieddine. Bouabdellah, Benameur. Amiri, Abdelkader.nouri

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Europium-doped gallium nitride (EuGaN) is a promising material for optoelectronic and thermoelectric devices. This study investigates its optical properties using density functional theory (DFT) with the FP-LAPW method and MBJ+U correction. The simulation substitutes a gallium atom with europium in a hexagonal GaN lattice (6% doping). Distinct absorption peaks are observed in the optical analysis. These results highlight EuGaN's potential for various applications and pave the way for further research on rare earth-doped materials.

Keywords: eugan, fp-lapw, dft, wien2k, mbj hubbard

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Authors: Nikhil Jain, Bin Yu

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

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

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Authors: Mohammad Reza Ghaani, Niall English

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Hydrogen is looked upon as the next-generation clean-energy carrier; the search for an efficient material and method for storing hydrogen has been, and is, pursued relentlessly. Clathrate hydrates are inclusion compounds wherein guest gas molecules like hydrogen are trapped in a host water-lattice framework. These types of materials can be categorised as potentially attractive hosting environments for physical hydrogen storage (i.e., no chemical reaction upon storage). Non-equilibrium molecular dynamics (NEMD) simulations have been performed to investigate thermal-driven break-up of propane-hydrate interfaces with liquid water at 270-300 K, with the propane hydrate containing either one or no hydrogen molecule in each of its small cavities. In addition, two types of hydrate-surface water-lattice molecular termination were adopted, at the hydrate edge with water: a 001-direct surface cleavage and one with completed cages. The geometric hydrate-ice-liquid distinction criteria of Báez and Clancy were employed to distinguish between the hydrate, ice lattices, and liquid-phase. Consequently, the melting temperatures of interface were estimated, and dissociation rates were observed to be strongly dependent on temperature, with higher dissociation rates at larger over-temperatures vis-à-vis melting. The different hydrate-edge terminations for the hydrate-water interface led to statistically-significant differences in the observed melting point and dissociation profile: it was found that the clathrate with the planar interface melts at around 280 K, whilst the melting temperature of the cage-completed interface was determined to be circa 270 K.

Keywords: hydrogen storage, clathrate hydrate, molecular dynamics, thermal dissociation

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Authors: Hani Baek, Gwang Min Sun, Chansun Shin, Sung Ho Ahn

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Fast neutron irradiation using nuclear reactors is an effective method to improve switching loss and short circuit durability of power semiconductor (insulated gate bipolar transistors (IGBT) and insulated gate transistors (IGT), etc.). However, not only fast neutrons but also thermal neutrons, epithermal neutrons and gamma exist in the nuclear reactor. And the electrical properties of the IGBT may be deteriorated by the irradiation of gamma. Gamma irradiation damages are known to be caused by Total Ionizing Dose (TID) effect and Single Event Effect (SEE), Displacement Damage. Especially, the TID effect deteriorated the electrical properties such as leakage current and threshold voltage of a power semiconductor. This work can confirm the effect of the gamma irradiation on the electrical properties of 600 V NPT-IGBT. Irradiation of gamma forms lattice defects in the gate oxide and Si-SiO₂ interface of the IGBT. It was confirmed that this lattice defect acts on the center of the trap and affects the threshold voltage, thereby negatively shifted the threshold voltage according to TID. In addition to the change in the carrier mobility, the conductivity modulation decreases in the n-drift region, indicating a negative influence that the forward voltage drop decreases. The turn-off delay time of the device before irradiation was 212 ns. Those of 2.5, 10, 30, 70 and 100 kRad(Si) were 225, 258, 311, 328, and 350 ns, respectively. The gamma irradiation increased the turn-off delay time of the IGBT by approximately 65%, and the switching characteristics deteriorated.

Keywords: NPT-IGBT, gamma irradiation, switching, turn-off delay time, recombination, trap center

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

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

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

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Authors: J. Mrazek, R. Skala, S. Bysakh, Ivan Kasik

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Lanthanide-doped yttrium titanium oxides, which crystallize in a pyrochlore structure with general formula (RExY1-x)2Ti2O7 (RE=rare earth element), have been extensively investigated in recent years for their interesting physical and chemical properties. Despite that the pure pyrochlore structure does not present luminescence ability, the presence of yttrium ions in the pyrochlore structure significantly improves the luminescence properties of the RE. Moreover, the luminescence properties of pyrochlores strongly depend on the size of formed nanocrystals. In this contribution, we present a versatile sol-gel synthesis of nanocrystalline EuYTi2O7pyrochlore. The nanocrystalline powders and thin films were prepared by the condensation of titanium(IV)butoxide with europium(III) chloride followed by the calcination. The introduced method leads to the formation of the highly-homogenous nanocrystalline EuYTi2O7 with tailored grain size ranging from 20 nm to 200 nm. The morphology and the structure of the formed nanocrystals are linked to the luminescence properties of Eu3+ ions incorporated into the pyrochlore lattice. The results of XRD and HRTEM analysis show that the Eu3+ and Y3+ ions are regularly distributed inside the lattice. The lifetime of Eu3+ ions in calcinated powders is regularly decreasing from 140 us to 68 us and the refractive index of prepared thin films regularly increases from 2.0 to 2.45 according to the calcination temperature. The shape of the luminescence spectra and the decrease of the lifetime correspond with the crystallinity of prepared powders. The results present fundamental information about the effect of the size of the nanocrystals to their luminescence properties. The promising application of prepared nanocrystals in the field of lasers and planar optical amplifiers is widely discussed in the contribution.

Keywords: europium, luminescence, nanocrystals, sol-gel

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Authors: S. Louhibi-Fasla, H. Rekab Djabri, H. Achour

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The aim of this work is to investigate the structural phase-transitions and electronic properties of copper halides. Our calculations were performed within the PLW extension to the first principle FPLMTO method, which enables an accurate treatment of all kinds of structures including the open ones. Results are given for lattice parameters, bulk modulus and its first derivatives in five different surface phases, and are compared with the available theoretical and experimental data. In the zinc-blende (B3) and PbO (B10) phases, the fundamental gap remains direct with both the top of VB and the bottom of CB located at Γ.

Keywords: FPLMTO, structural properties, Copper halides, phase transitions, ground state phase

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Authors: Mohammed Mesrar, Hamza El Malki, Hamza Mesrar

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In this study, ceramics of (1-x)(Na0.5Bi0.5)TiO3 x(K0.5 Bi0.5)TiO3 were synthesized through a conventional calcination process (solid-state method) at 1000°C for 4 hours, with x(%) values ranging from 0.0 to 100. Room temperature XRD patterns confirmed the phase formation of the samples. The Rietveld refinement method was employed to verify the morphotropic phase boundary (MPB) at x(%)=16-20. We investigated the average crystallite size and lattice strain using Scherrer's formula and Williamson-Hall (W-H) analysis. SEM image analyses provided additional evidence of the impact of doping on structural growth under low temperatures. Relaxation time extracted from Z″(f) and M″(f) spectra for x(%) = 0.0, 12, 16, 20, and 30 followed the Arrhenius law, revealing the presence of three distinct relaxation mechanisms with varying activation energies. The shoulder response in M″(f) indirectly indicated the existence of highly polarizable entities in the samples, serving as a signature of polar nanoregions (PNRs) within the grains.In this study, ceramics of (1-x)(Na0.5Bi0.5)TiO3 x(K0.5 Bi0.5)TiO3 were synthesized through a conventional calcination process (solid-state method) at 1000°C for 4 hours, with x(%) values ranging from 0.0 to 100. Room temperature XRD patterns confirmed the phase formation of the samples. The Rietveld refinement method was employed to verify the morphotropic phase boundary (MPB) at x(%)=16-20. We investigated the average crystallite size and lattice strain using Scherrer's formula and Williamson-Hall (W-H) analysis. SEM image analyses provided additional evidence of the impact of doping on structural growth under low temperatures. Relaxation time extracted from Z″(f) and M″(f) spectra for x(%) = 0.0, 12, 16, 20, and 30 followed the Arrhenius law, revealing the presence of three distinct relaxation mechanisms with varying activation energies. The shoulder response in M″(f) indirectly indicated the existence of highly polarizable entities in the samples, serving as a signature of polar nanoregions (PNRs) within the grains.

Keywords: (1-x)(Na0.5Bi0.5)TiO3 x(K0.5 Bi0.5)TiO3, Rietveld refinement, Scanning electron microscopy (SEM), Williamson-Hall plots, charge density distribution, dielectric properties

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Authors: Omer Oral, Y. Emre Yilmaz

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Topology optimization is an approach that optimizes material distribution within a given design space for a certain load and boundary conditions by providing performance goals. It uses various restrictions such as boundary conditions, set of loads, and constraints to maximize the performance of the system. It is different than size and shape optimization methods, but it reserves some features of both methods. In this study, interior structures of the parts were optimized by using SIMP (Solid Isotropic Material with Penalization) method. The volume of the part was preassigned parameter and minimum deflection was the objective function. The basic idea behind the theory was considered, and different methods were discussed. Rhinoceros 3D design tool was used with Grasshopper and TopOpt plugins to create and optimize parts. A Grasshopper algorithm was designed and tested for different beams, set of arbitrary located forces and support types such as pinned, fixed, etc. Finally, 2.5D shapes were obtained and verified by observing the changes in density function.

Keywords: Grasshopper, lattice structure, microstructures, Rhinoceros, solid isotropic material with penalization method, TopOpt, topology optimization

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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: A. Amar

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A new model, namely the crystal model, has been modified to calculate the radius and density distribution of light nuclei up to ⁸Be. The crystal model has been modified according to solid-state physics, which uses the analogy between nucleon distribution and atoms distribution in the crystal. The model has analytical analysis to calculate the radius where the density distribution of light nuclei has obtained from analogy of crystal lattice. The distribution of nucleons over crystal has been discussed in a general form. The equation that has been used to calculate binding energy was taken from the solid-state model of repulsive and attractive force. The numbers of the protons were taken to control repulsive force, where the atomic number was responsible for the attractive force. The parameter has been calculated from the crystal model was found to be proportional to the radius of the nucleus. The density distribution of light nuclei was taken as a summation of two clusters distribution as in ⁶Li=alpha+deuteron configuration. A test has been done on the data obtained for radius and density distribution using double folding for d+⁶,⁷Li with M3Y nucleon-nucleon interaction. Good agreement has been obtained for both the radius and density distribution of light nuclei. The model failed to calculate the radius of ⁹Be, so modifications should be done to overcome discrepancy.

Keywords: nuclear physics, nuclear lattice, study nucleus as crystal, light nuclei till to ⁸Be

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Authors: Abdennour Benmakhlouf, Abdelouahab Bentabet

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In this paper, we investigated the athermal pressure behavior of the structural and elastic properties of scheelite BaWO4 phase up to 7 GPa using the ab initio pseudo-potential method. The calculated lattice parameters pressure relation have been compared with the experimental values and found to be in good agreement with these results. Moreover, we present for the first time the investigation of the elastic properties of this compound using the density functional perturbation theory (DFPT). It is shown that this phase is mechanically stable up to 7 GPa after analyzing the calculated elastic constants. Other relevant quantities such as bulk modulus, pressure derivative of bulk modulus, shear modulus; Young’s modulus, Poisson’s ratio, anisotropy factors, Debye temperature and sound velocity have been calculated. The obtained results, which are reported for the first time to the best of the author’s knowledge, can facilitate assessment of possible applications of the title material.

Keywords: pseudo-potential method, pressure, structural and elastic properties, scheelite BaWO4 phase

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Authors: Julie V. Logan, Preston T. Webster, Kevin B. Woller, Christian P. Morath, Michael P. Short

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Semiconductors, as the base of critical electronic systems, are exposed to damaging radiation while operating in space, nuclear reactors, and particle accelerator environments. What innate property allows some semiconductors to sustain little damage while others accumulate defects rapidly with dose is, at present, poorly understood. This limits the extent to which radiation tolerance can be implemented as a design criterion. To address this problem of determining the driver of semiconductor radiation tolerance, the first step is to generate a dataset of the relative radiation tolerance of a large range of semiconductors (exposed to the same radiation damage and characterized in the same way). To accomplish this, Rutherford backscatter channeling experiments are used to compare the displaced lattice atom buildup in InAs, InP, GaP, GaN, ZnO, MgO, and Si as a function of step-wise alpha particle dose. With this experimental information on radiation-induced incorporation of interstitial defects in hand, hybrid density functional theory electron densities (and their derived quantities) are calculated, and their gradient and Laplacian are evaluated to obtain key fundamental information about the interactions in each material. It is shown that simple, undifferentiated values (which are typically used to describe bond strength) are insufficient to predict radiation tolerance. Instead, the curvature of the electron density at bond critical points provides a measure of radiation tolerance consistent with the experimental results obtained. This curvature and associated forces surrounding bond critical points disfavors localization of displaced lattice atoms at these points, favoring their diffusion toward perfect lattice positions. With this criterion to predict radiation tolerance, simple density functional theory simulations can be conducted on potential new materials to gain insight into how they may operate in demanding high radiation environments.

Keywords: density functional theory, GaN, GaP, InAs, InP, MgO, radiation tolerance, rutherford backscatter channeling

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Authors: A. S. Obaid, K. H. T. Hassan, A. M. Asij, B. M. Salih, M. Bououdina

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Cadmium Oxide (CdO) thin films have been prepared by vacuum evaporation method on Si (111) substrate at room temperature using CdCl2 as a source of Cd. Detailed structural properties of the films are presented using XRD and SEM. The films was pure polycrystalline CdO phase with high crystallinity. The lattice constant average crystallite size of the nanocrystalline CdO thin films were calculated. SEM image confirms the formation nanostructure. Energy dispersive X-ray analysis spectra of CdO thin films shows the presence of Cd and O peaks only, no additional peaks attributed to impurities or contamination are observed.

Keywords: nanostructured CdO, solid-vapor deposition, quantum size effect, cadmium oxide

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Authors: G. Patricia Abdel Rahim, Jairo Arbey Rodriguez M, María Guadalupe Moreno Armenta

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The present study shows the structural, electronic and magnetic properties of magnesium (Mg) and bismuth (Bi) in a supercell (1X1X5). For both materials were studied in five crystalline structures: rock salt (NaCl), cesium chloride (CsCl), zinc-blende (ZB), wurtzite (WZ), and nickel arsenide (NiAs), using the Density Functional Theory (DFT), the Generalized Gradient Approximation (GGA), and the Full Potential Linear Augmented Plane Wave (FP-LAPW) method. By means of fitting the Murnaghan's state equation we determine the lattice constant, the bulk modulus and it's derived with the pressure. Also we calculated the density of states (DOS) and the band structure.

Keywords: bismuth, magnesium, pseudo-potential, supercell

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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: Keda Li, Hong Hu

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Auxetic materials, as an emerging artificial designed metamaterial has attracted growing attention due to their promising negative Poisson’s ratio behaviors and tunable properties. The conventional auxetic lattice structures for which the deformation process is governed by a bending-dominated mechanism have faced the limitation of poor mechanical performance for many potential engineering applications. Recently, both load-bearing and energy absorption capabilities have become a crucial consideration in auxetic structure design. This study reports the finite element analysis of a class of hexagonal double-arrowhead auxetic structures with enhanced stiffness and energy absorption performance. The structure design was developed by extending the traditional double-arrowhead honeycomb to a hexagon frame, the stretching-dominated deformation mechanism was determined according to Maxwell’s stability criterion. The finite element (FE) models of 2D lattice structures established with stainless steel material were analyzed in ABAQUS/Standard for predicting in-plane structural deformation mechanism, failure process, and compressive elastic properties. Based on the computational simulation, the parametric analysis was studied to investigate the effect of the structural parameters on Poisson’s ratio and mechanical properties. The geometrical optimization was then implemented to achieve the optimal Poisson’s ratio for the maximum specific energy absorption. In addition, the optimized 2D lattice structure was correspondingly converted into a 3D geometry configuration by using the orthogonally splicing method. The numerical results of 2D and 3D structures under compressive quasi-static loading conditions were compared separately with the traditional double-arrowhead re-entrant honeycomb in terms of specific Young's moduli, Poisson's ratios, and specified energy absorption. As a result, the energy absorption capability and stiffness are significantly reinforced with a wide range of Poisson’s ratio compared to traditional double-arrowhead re-entrant honeycomb. The auxetic behaviors, energy absorption capability, and yield strength of the proposed structure are adjustable with different combinations of joint angle, struts thickness, and the length-width ratio of the representative unit cell. The numerical prediction in this study suggests the proposed concept of hexagonal double-arrowhead structure could be a suitable candidate for the energy absorption applications with a constant request of load-bearing capacity. For future research, experimental analysis is required for the validation of the numerical simulation.

Keywords: auxetic, energy absorption capacity, finite element analysis, negative Poisson's ratio, re-entrant hexagonal honeycomb

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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: automatic target recognition (ATR), high resolution range profile (HRRP), motion compensation, stepped frequency waveform technique (SFW), target motion parameters (TMPs)

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Authors: M. Muneer, Waseem Raza

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Nano-crystalline materials of pure and metal-doped semiconducting materials have been successfully synthesized using sol gel and hydrothermal methods. The prepared materials were characterized by standard analytical techniques, i.e., XRD, SEM, EDX, UV–vis Spectroscopy and FTIR. The (XRD) analysis showed that the obtained particles are present in partial crystalline nature and exhibit no other impurity phase. The EDX and (SEM) images depicted that metals have been successfully loaded on the surface of the semiconductor. FTIR showed an additional absorption band at 910 cm−1, characteristic of absorption band indicating the incorporation of dopant into the lattice in addition to a broad and strong absorption band in the region of 410–580 cm−1 due to metal–O stretching. The UV–vis absorption spectra of synthesized particles indicate that the doping of metals into the lattice shift the absorption band towards the visible region. Thermal analysis, measurement of the synthesized sample showed that the thermal stability of pure semiconducting material is decreased due to increase in dopant concentration. The photocatalytic activity of the synthesized particles was studied by measuring the change in concentration of three different chromophoric dyes as a function of irradiation time. The photocatalytic activity of doped materials were found to increase with increase in dopant concentration.

Keywords: photocatalysis, metal doped semicondcutors, dye degradation, visible light active materials

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Authors: G. P. Abdel Rahim, M. María Guadalupe Moreno Armenta, Jairo Arbey Rodriguez

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We investigated the structure and electronic properties of the compound Mg1-xBixO with varying concentrations of 0, ¼, ½, and ¾ x bismuth in the the NaCl (rock-salt) and WZ (wurtzite) phases. The calculations were performed using the first-principles pseudo-potential method within the framework of spin density functional theory (DFT). Our calculations predict that for Bi concentrations greater than ~70%, the WZ structure is more favorable than the NaCl one and that for x = 0 (pure MgO), x = 0.25 and x = 0.50 of Bi concentration the NaCl structure is more favorable than the WZ one. For x = 0.75 of Bi, a transition from wurtzite towards NaCl is possible, when the pressure is about 22 GPa. Also It has been observed the crystal lattice constant closely follows Vegard’s law, that the bulk modulus and the cohesion energy decrease with the concentration x of Bi.

Keywords: DFT, Mg1-xBixO, pseudo-potential, rock-salt, wurtzite

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Authors: Guankai Lin, Wei Tong, Hong Zhu

Abstract:

The electric current induced Joule heating effects have been investigated in La₀.₈Ba₀.₂MnO₃ ultrathin films deposited on LaAlO₃(001) single crystal substrate with smaller lattice constant by using the sol-gel method. By applying moderate bias currents (~ 10 mA), it is found that Joule self-heating simply gives rise to a temperature deviation between the thermostat and the test sample, but the intrinsic ρ(T) relationship measured at a low current (0.1 mA) changes little. However, it is noteworthy that the low-temperature transport behavior degrades from metallic to insulating state after applying higher bias currents ( > 31 mA) in a vacuum. Furthermore, metallic transport can be recovered by placing the degraded film in air. The results clearly suggest that the oxygen vacancy in the La₀.₈Ba₀.₂MnO₃ films is controllable in different atmospheres, particularly with the aid of the Joule self-heating. According to the SEM images, we attribute the controlled oxygen vacancy to the nano-sized labyrinth pattern of the films, where the large surface-to-volume ratio plays a curial role.

Keywords: controlling oxygen vacancy, joule self-heating, manganite, sol-gel method

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Authors: E. T. Carvalho Filho, J. T. N. Medeiros, L. G. Martinez

Abstract:

Residual stresses are self equilibrating in a rigid body that acts on the microstructure of the material without application of an external load. They are elastic stresses and can be induced by mechanical, thermal and chemical processes causing a deformation gradient in the crystal lattice favoring premature failure in mechanicals components. The search for measurements with good reliability has been of great importance for the manufacturing industries. Several methods are able to quantify these stresses according to physical principles and the response of the mechanical behavior of the material. The diffraction X-ray technique is one of the most sensitive techniques for small variations of the crystalline lattice since the X-ray beam interacts with the interplanar distance. Being very sensitive technique is also susceptible to variations in measurements requiring a study of the factors that influence the final result of the measurement. Instrumental, operational factors, form deviations of the samples and geometry of analyzes are some variables that need to be considered and analyzed in order for the true measurement. The aim of this work is to analyze the sources of errors inherent to the residual stress measurement process by X-ray diffraction technique making an interlaboratory comparison to verify the reproducibility of the measurements. In this work, two specimens were machined, differing from each other by the surface finishing: grinding and polishing. Additionally, iron powder with particle size less than 45 µm was selected in order to be a reference (as recommended by ASTM E915 standard) for the tests. To verify the deviations caused by the equipment, those specimens were positioned and with the same analysis condition, seven measurements were carried out at 11Ψ tilts. To verify sample positioning errors, seven measurements were performed by positioning the sample at each measurement. To check geometry errors, measurements were repeated for the geometry and Bragg Brentano parallel beams. In order to verify the reproducibility of the method, the measurements were performed in two different laboratories and equipments. The results were statistically worked out and the quantification of the errors.

Keywords: residual stress, x-ray diffraction, repeatability, reproducibility, error analysis

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Authors: N. Laosiripojana, P. Tepamatr

Abstract:

The influence of bismuth on the water gas shift activities of Pt on ceria was studied. The flow reactor was used to study the activity of the catalysts in temperature range 100-400°C. The feed gas composition contains 5%CO, 10% H₂O and balance N₂. The total flow rate was 100 mL/min. The outlet gas was analyzed by on-line gas chromatography with thermal conductivity detector. The catalytic activities of bimetallic 1%Pt1%Bi/CeO₂ catalyst were greatly enhanced when compared with the activities of monometallic 2%Pt/CeO₂ catalyst. The catalysts were characterized by X-ray diffraction (XRD), Temperature-Programmed Reduction (TPR) and surface area analysis. X-ray diffraction pattern of Pt/CeO₂ and PtBi/CeO₂ indicated slightly shift of diffraction angle when compared with pure ceria. This result was due to strong metal-support interaction between platinum and ceria solid solution, causing conversion of Ce⁴⁺ to larger Ce³⁺. The distortions inside ceria lattice structure generated strain into the oxide lattice and facilitated the formation of oxygen vacancies which help to increase water gas shift performance. The H₂-Temperature Programmed Reduction indicated that the reduction peak of surface oxygen of 1%Pt1%Bi/CeO₂ shifts to lower temperature than that of 2%Pt/CeO₂ causing the enhancement of the water gas shift activity of this catalyst. Pt played an important role in catalyzing the surface reduction of ceria and addition of Bi alter the reduction temperature of surface ceria resulting in the improvement of the water gas shift activity of Pt catalyst.

Keywords: bismuth, platinum, water gas shift, ceria

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Authors: Roumaissa Derdour, Lebbal Mohamed Redha

Abstract:

We present a study of the transmission of the all-optical logic gate using a structure connected with a triangular photonic crystal lattice that is improved. The proposed logic gate consists of a photonic crystal nano-resonator formed by changing the size of the air holes. In addition to the simplicity, the response time is very short, and the designed nano-resonator increases the bit rate of the logic gate. The two-dimensional finite difference time domain (2DFDTD) method is used to simulate the structure; the transmission obtained is about 98% with very negligible losses. The proposed photonic crystal AND logic gate is widely used in future integrated optical microelectronics.

Keywords: logic gates, photonic crystals, optical integrated circuits, resonant cavities

Procedia PDF Downloads 98