Search results for: elastic shakedown
829 Extension of the Simplified Theory of Plastic Zones for Analyzing Elastic Shakedown in a Multi-Dimensional Load Domain
Authors: Bastian Vollrath, Hartwig Hubel
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In case of over-elastic and cyclic loading, strain may accumulate due to a ratcheting mechanism until the state of shakedown is possibly achieved. Load history dependent numerical investigations by a step-by-step analysis are rather costly in terms of engineering time and numerical effort. In the case of multi-parameter loading, where various independent loadings affect the final state of shakedown, the computational effort becomes an additional challenge. Therefore, direct methods like the Simplified Theory of Plastic Zones (STPZ) are developed to solve the problem with a few linear elastic analyses. Post-shakedown quantities such as strain ranges and cyclic accumulated strains are calculated approximately by disregarding the load history. The STPZ is based on estimates of a transformed internal variable, which can be used to perform modified elastic analyses, where the elastic material parameters are modified, and initial strains are applied as modified loading, resulting in residual stresses and strains. The STPZ already turned out to work well with respect to cyclic loading between two states of loading. Usually, few linear elastic analyses are sufficient to obtain a good approximation to the post-shakedown quantities. In a multi-dimensional load domain, the approximation of the transformed internal variable transforms from a plane problem into a hyperspace problem, where time-consuming approximation methods need to be applied. Therefore, a solution restricted to structures with four stress components was developed to estimate the transformed internal variable by means of three-dimensional vector algebra. This paper presents the extension to cyclic multi-parameter loading so that an unlimited number of load cases can be taken into account. The theoretical basis and basic presumptions of the Simplified Theory of Plastic Zones are outlined for the case of elastic shakedown. The extension of the method to many load cases is explained, and a workflow of the procedure is illustrated. An example, adopting the FE-implementation of the method into ANSYS and considering multilinear hardening is given which highlights the advantages of the method compared to incremental, step-by-step analysis.Keywords: cyclic loading, direct method, elastic shakedown, multi-parameter loading, STPZ
Procedia PDF Downloads 161828 Limit State of Heterogeneous Smart Structures under Unknown Cyclic Loading
Authors: M. Chen, S-Q. Zhang, X. Wang, D. Tate
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This paper presents a numerical solution, namely limit and shakedown analysis, to predict the safety state of smart structures made of heterogeneous materials under unknown cyclic loadings, for instance, the flexure hinge in the micro-positioning stage driven by piezoelectric actuator. In combination of homogenization theory and finite-element method (FEM), the safety evaluation problem is converted to a large-scale nonlinear optimization programming for an acceptable bounded loading as the design reference. Furthermore, a general numerical scheme integrated with the FEM and interior-point-algorithm based optimization tool is developed, which makes the practical application possible.Keywords: limit state, shakedown analysis, homogenization, heterogeneous structure
Procedia PDF Downloads 336827 Effect of Adjacent Footings on Elastic Settlement of Shallow Foundations
Authors: Mustafa Aytekin
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In this study, impact of adjacent footings is considered on the estimation of elastic settlement of shallow foundations. In the estimation of elastic settlement, the Schmertmann’s method that is a very popular method in the elastic settlement estimation of shallow foundations is employed. In order to consider affect of neighboring footings on elastic settlement of main footing in different configurations, a MATLAB script has been generated. Elastic settlements of the various configurations are estimated by the script and several conclusions have been reached.Keywords: elastic (immediate) settlement, Schmertman Method, adjacent footings, shallow foundations
Procedia PDF Downloads 465826 Stress Distribution in Axisymmetric Indentation of an Elastic Layer-Substrate Body
Authors: Kotaro Miura, Makoto Sakamoto, Yuji Tanabe
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We focus on internal stress and displacement of an elastic axisymmetric contact problem for indentation of a layer-substrate body. An elastic layer is assumed to be perfectly bonded to an elastic semi-infinite substrate. The elastic layer is smoothly indented with a flat-ended cylindrical indenter. The analytical and exact solutions were obtained by solving an infinite system of simultaneous equations using the method to express a normal contact stress at the upper surface of the elastic layer as an appropriate series. This paper presented the numerical results of internal stress and displacement distributions for hard-coating system with constant values of Poisson’s ratio and the thickness of elastic layer.Keywords: indentation, contact problem, stress distribution, coating materials, layer-substrate body
Procedia PDF Downloads 155825 Modeling and Shape Prediction for Elastic Kinematic Chains
Authors: Jiun Jeon, Byung-Ju Yi
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This paper investigates modeling and shape prediction of elastic kinematic chains such as colonoscopy. 2D and 3D models of elastic kinematic chains are suggested and their behaviors are demonstrated through simulation. To corroborate the effectiveness of those models, experimental work is performed using a magnetic sensor system.Keywords: elastic kinematic chain, shape prediction, colonoscopy, modeling
Procedia PDF Downloads 603824 Comparison for Some Elastic and Mechanical Properties of Plutonium Dioxide
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We report some elastic parameters of cubic fluorite type neptunium dioxide (NpO2) with a recent EAM type interatomic potential through geometry optimization calculations. Typical cubic elastic constants, bulk modulus, shear modulus, young modulus and other relevant elastic parameters were also calculated during research. After calculations, we have compared our results with the available theoretical data. Our results agree well with the previous theoretical findings of the considered quantities of NpO2.Keywords: NpO2, elastic properties, bulk modulus, mechanical properties
Procedia PDF Downloads 335823 Nonstationary Waves Excited by the Rigid Cylinder in Elastic Medium
Authors: Tukeaban Hasanova, Jamila Imamalieva
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By the operational method, the problem on two-dimensional wave propagation in elastic medium excited by the round cylinder is solved. An analytical solution responding to instantaneous application of speed to the inclusion at its subsequent change is constructed. The two-dimensional problem on wave propagation in an elastic medium is considered.Keywords: cylinder, inclusion, wave, elastic medium, speed
Procedia PDF Downloads 161822 A Benchmark for Some Elastic and Mechanical Properties of Uranium Dioxide
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We present some elastic parameters of cubic fluorite type uranium dioxide (UO2) with a recent EAM type interatomic potential through geometry optimization calculations. Typical cubic elastic constants, bulk modulus, shear modulus, young modulus and other related elastic parameters were calculated during research. After calculations, we compared our results not only with the available theoretical data but also with previous experimental results. Our results are consistent with experiments and compare well the former theoretical results of the considered parameters of UO2.Keywords: UO2, elastic constants, bulk modulus, mechanical properties
Procedia PDF Downloads 410821 A Comparison for Some Elastic and Mechanical Properties of Neptunium Dioxide
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We report some elastic quantities of cubic fluorite type plutonium dioxide (PuO2) with a recent EAM type interatomic potential through geometry optimization calculations. Typical cubic elastic constants, bulk modulus, shear modulus, young modulus and other related elastic quantities were calculated during present research. After present calculations, we have compared our results with the existing theoretical data of literature. Our results are consistent with previous theoretical findings of the considered parameters of PuO2.Keywords: PuO2, elastic properties, bulk modulus, mechanical properties
Procedia PDF Downloads 307820 A Dislocation-Based Explanation to Quasi-Elastic Release in Shock Loaded Aluminum
Authors: Song L. Yao, Ji D. Yu, Xiao Y. Pei
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An explanation is introduced to study the quasi-elastic release phenomenon in shock compressed aluminum. A dislocation-based model, taking into account of dislocation substructures and evolutions, is applied to simulate the elastic-plastic response of both single crystal and polycrystalline aluminum. Simulated results indicate that dislocation immobilization during dynamic deformation results in a smooth increase of yield stress, which leads to the quasi-elastic release. While the generation of dislocations caused by plastic release wave results in the appearance of transition point between the quasi-elastic release and the plastic release in the profile. The quantities of calculated shear strength and dislocation density are in accordance with experimental result, which demonstrates the accuracy of our simulations.Keywords: dislocation density, quasi-elastic release, wave profile, shock wave
Procedia PDF Downloads 281819 First-Principles Calculations and Thermo-Calc Study of the Elastic and Thermodynamic Properties of Ti-Nb-ZR-Ta Alloy for Biomedical Applications
Authors: M. Madigoe, R. Modiba
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High alloyed beta (β) phase-stabilized titanium alloys are known to have a low elastic modulus comparable to that of the human bone (≈30 GPa). The β phase in titanium alloys exhibits an elastic Young’s modulus of about 60-80 GPa, which is nearly half that of α-phase (100-120 GPa). In this work, a theoretical investigation of structural stability and thermodynamic stability, as well as the elastic properties of a quaternary Ti-Nb-Ta-Zr alloy, will be presented with an attempt to lower Young’s modulus. The structural stability and elastic properties of the alloy were evaluated using the first-principles approach within the density functional theory (DFT) framework implemented in the CASTEP code. The elastic properties include bulk modulus B, elastic Young’s modulus E, shear modulus cʹ and Poisson’s ratio v. Thermodynamic stability, as well as the fraction of β phase in the alloy, was evaluated using the Thermo-Calc software package. Thermodynamic properties such as Gibbs free energy (Δ?⁰?) and enthalpy of formation will be presented in addition to phase proportion diagrams. The stoichiometric compositions of the alloy is Ti-Nbx-Ta5-Zr5 (x = 5, 10, 20, 30, 40 at.%). An optimum alloy composition must satisfy the Born stability criteria and also possess low elastic Young’s modulus. In addition, the alloy must be thermodynamically stable, i.e., Δ?⁰? < 0.Keywords: elastic modulus, phase proportion diagram, thermo-calc, titanium alloys
Procedia PDF Downloads 185818 A Design of Active Elastic Metamaterial with Extreme Anisotropic Stiffness
Authors: Conner Side, Hunter Pearce
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Traditional elastic metamaterials have difficulties in achieving independent tunable working frequency in two orthogonal directions. In this work, we proposed a pragmatic active elastic metamaterial to obtain extreme anisotropic stiffness with a tunable working frequency range. Piezoelectric patches shunted with variable conductance are properly proposed in the microstructure unit cell to manipulate the effective elastic stiffness along two principal directions at the subwavelength scale. Simulation of manipulation of wave propagation in such metamaterials is performed. An experimental study is also conducted to validate the design, and the results are in good agreement with mathematic analysis and numerical predictions. The proposed active elastic metamaterial will bring forth significant guidelines for ultrasonic imaging technique, and the results are expected to offer novel and general design methodology for elastic metamaterials.Keywords: microstructure, active elastic metamaterials, piezoelectric patches, experimental study
Procedia PDF Downloads 92817 Evaluation of Static Modulus of Elasticity Depending on Concrete Compressive Strength
Authors: Klara Krizova, Rudolf Hela
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The paper is focused on monitoring of dependencies of different composition concretes on elastic modulus values. To obtain a summary of elastic modulus development independence of concrete composition design variability was the objective of the experiment. Essential part of this work was initiated as a reaction to building practice when questions of elastic moduli arose at the same time and which mostly did not obtain the required and expected values from concrete constructions. With growing interest in this theme the elastic modulus questions have been developing further.Keywords: concrete, compressive strength, modulus of elasticity, EuroCode 2
Procedia PDF Downloads 453816 Development of Sound Tactile Interface by Use of Human Sensation of Stiffness
Authors: K. Doi, T. Nishimura, M. Umeda
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There are very few sound interfaces that both healthy people and hearing handicapped people can use to play together. In this study, we developed a sound tactile interface that makes use of the human sensation of stiffness. The interface comprises eight elastic objects having varying degrees of stiffness. Each elastic object is shaped like a column. When people with and without hearing disabilities press each elastic object, different sounds are produced depending on the stiffness of the elastic object. The types of sounds used were “Do Re Mi sounds.” The interface has a major advantage in that people with or without hearing disabilities can play with it. We found that users were able to recognize the hardness sensation and relate it to the corresponding Do Re Mi sounds.Keywords: tactile sense, sound interface, stiffness perception, elastic object
Procedia PDF Downloads 280815 Modeling Nanomechanical Behavior of ZnO Nanowires as a Function of Nano-Diameter
Authors: L. Achou, A. Doghmane
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Elastic performances, as an essential property of nanowires (NWs), play a significant role in the design and fabrication of modern nanodevices. In this paper, our interest is focused on ZnO NWs to investigate wire diameter (Dwire ≤ 400 nm) effects on elastic properties. The plotted data reveal that a strong size dependence of the elastic constants exists when the wire diameter is smaller than ~ 100 nm. For larger diameters (Dwire > 100 nm), these ones approach their corresponding bulk values. To enrich this study, we make use of the scanning acoustic microscopy simulation technique. The calculation methodology consists of several steps: determination of longitudinal and transverse wave velocities, calculation of refection coefficients, calculation of acoustic signatures and Rayleigh velocity determination. Quantitatively, it was found that changes in ZnO diameters over the ranges 1 nm ≤ Dwire ≤ 100 nm lead to similar exponential variations, for all elastic parameters, of the from: A = a + b exp(-Dwire/c) where a, b, and c are characteristic constants of a given parameter. The developed relation can be used to predict elastic properties of such NW by just knowing its diameter and vice versa.Keywords: elastic properties, nanowires, semiconductors, theoretical model, ZnO
Procedia PDF Downloads 167814 Estimation of Elastic Modulus of Soil Surrounding Buried Pipeline Using Multi-Response Surface Methodology
Authors: Won Mog Choi, Seong Kyeong Hong, Seok Young Jeong
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The stress on the buried pipeline under pavement is significantly affected by vehicle loads and elastic modulus of the soil surrounding the pipeline. The correct elastic modulus of soil has to be applied to the finite element model to investigate the effect of the vehicle loads on the buried pipeline using finite element analysis. The purpose of this study is to establish the approach to calculating the correct elastic modulus of soil using the optimization process. The optimal elastic modulus of soil, which minimizes the difference between the strain measured from vehicle driving test at the velocity of 35km/h and the strain calculated from finite element analyses, was calculated through the optimization process using multi-response surface methodology. Three elastic moduli of soil (road layer, original soil, dense sand) surrounding the pipeline were defined as the variables for the optimization. Further analyses with the optimal elastic modulus at the velocities of 4.27km/h, 15.47km/h, 24.18km/h were performed and compared to the test results to verify the applicability of multi-response surface methodology. The results indicated that the strain of the buried pipeline was mostly affected by the elastic modulus of original soil, followed by the dense sand and the load layer, as well as the results of further analyses with optimal elastic modulus of soil show good agreement with the test.Keywords: pipeline, optimization, elastic modulus of soil, response surface methodology
Procedia PDF Downloads 382813 Effect of Elastic Modulus Anisotropy on Helical Piles Behavior in Sandy Soil
Authors: Reza Ziaie Moayed, Javad Shamsi Soosahab
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Helical piles are being used extensively in engineering applications all over the world. There are insufficient studies on the helical piles' behavior in anisotropic soils. In this paper, numerical modeling was adopted to investigate the effect of elastic modulus anisotropy on helical pile behavior resting on anisotropic sand by using a finite element limit analysis. The load-displacement behavior of helical piles under compression and tension loads is investigated in different relative densities of soils, and the effect of the ratio of horizontal elastic modulus with respect to vertical elastic modulus (EH/EV) is evaluated. The obtained results illustrate that in sandy soils, the anisotropic ratio of elastic modulus (EH/EV) has notable effect on bearing capacity of helical piles in different relative density. Therefore, it may be recommended that the effect of anisotropic condition of soil elastic modulus should be considered in helical piles behavior.Keywords: helical piles, bearing capacity, numerical modeling, soil anisotropy
Procedia PDF Downloads 162812 Elastic Constants of Fir Wood Using Ultrasound and Compression Tests
Authors: Ergun Guntekin
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Elastic constants of Fir wood (Abies cilicica) have been investigated by means of ultrasound and compression tests. Three modulus of elasticity in principal directions (EL, ER, ET), six Poisson’s ratios (ʋLR, ʋLT, ʋRT, ʋTR, ʋRL, ʋTL) and three shear modules (GLR, GRT, GLT) were determined. 20 x 20 x 60 mm samples were conditioned at 65 % relative humidity and 20ºC before testing. Three longitudinal and six shear wave velocities propagating along the principal axes of anisotropy, and additionally, three quasi-shear wave velocities at 45° angle with respect to the principal axes of anisotropy were measured. 2.27 MHz longitudinal and 1 MHz shear sensors were used for obtaining sound velocities. Stress-strain curves of the samples in compression tests were obtained using bi-axial extensometer in order to calculate elastic constants. Test results indicated that most of the elastic constants determined in the study are within the acceptable range. Although elastic constants determined from ultrasound are usually higher than those determined from compression tests, the values of EL and GLR determined from compression tests were higher in the study. The results of this study can be used in the numerical modeling of elements or systems under load using Fir wood.Keywords: compression tests, elastic constants, fir wood, ultrasound
Procedia PDF Downloads 215811 Relationship between Matrix Metalloproteases and Tissue Inhibitor of Matrix Metalloproteinase Levels and Elastic Moduli of Ascending Aneurysms
Authors: Khalil Khanafer
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The objective of this study is to determine if there is a correlation between the biological levels of matrix metalloproteinases and tissue inhibitor of matrix metalloproteinase (TIMP) and the elastic moduli of the ascending aortic wall in patients with ascending thoracic aortic aneurysms (ATAA). Methods: Circumferential specimens from twelve patients with ATAA were obtained from the greater curvature, and their tensile properties (maximum elastic modulus) were tested uniaxially. The levels of MMP2, 3, and 9, as well as TIMP1, were determined in these aortic wall specimens using MMP/TIMP antibodies array. Direct relations were found between MMP2 and the elastic modulus of the ascending aorta wall and between MMP9 and TIMP1.Keywords: elastic modulus, MMPs/TIMPs levels, Ascending Thoracic Aortic Aneurysm
Procedia PDF Downloads 158810 Finding the Elastic Field in an Arbitrary Anisotropic Media by Implementing Accurate Generalized Gaussian Quadrature Solution
Authors: Hossein Kabir, Amir Hossein Hassanpour Mati-Kolaie
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In the current study, the elastic field in an anisotropic elastic media is determined by implementing a general semi-analytical method. In this specific methodology, the displacement field is computed as a sum of finite functions with unknown coefficients. These aforementioned functions satisfy exactly both the homogeneous and inhomogeneous boundary conditions in the proposed media. It is worth mentioning that the unknown coefficients are determined by implementing the principle of minimum potential energy. The numerical integration is implemented by employing the Generalized Gaussian Quadrature solution. Furthermore, with the aid of the calculated unknown coefficients, the displacement field, as well as the other parameters of the elastic field, are obtainable as well. Finally, the comparison of the previous analytical method with the current semi-analytical method proposes the efficacy of the present methodology.Keywords: anisotropic elastic media, semi-analytical method, elastic field, generalized gaussian quadrature solution
Procedia PDF Downloads 319809 Determination of the Local Elastic Moduli of Shungite by Laser Ultrasonic Spectroscopy
Authors: Elena B. Cherepetskaya, Alexander A.Karabutov, Vladimir A. Makarov, Elena A. Mironova, Ivan A. Shibaev
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In our study, the object of laser ultrasonic testing was plane-parallel plate of shungit (length 41 mm, width 31 mm, height 15 mm, medium exchange density 2247 kg/m3). We used laser-ultrasonic defectoscope with wideband opto-acoustic transducer in our investigation of the velocities of longitudinal and shear elastic ultrasound waves. The duration of arising elastic pulses was less than 100 ns. Under known material thickness, the values of the velocities were determined by the time delay of the pulses reflected from the bottom surface of the sample with respect to reference pulses. The accuracy of measurement was 0.3% in the case of longitudinal wave velocity and 0.5% in the case of shear wave velocity (scanning pitch along the surface was 2 mm). On the base of found velocities of elastic waves, local elastic moduli of shungit (Young modulus, shear modulus and Poisson's ratio) were uniquely determined.Keywords: laser ultrasonic testing , local elastic moduli, shear wave velocity, shungit
Procedia PDF Downloads 306808 Effects of Elastic, Plyometric and Strength Training on Selected Anaerobic Factors in Sanandaj Elite Volleyball Players
Authors: Majed Zobairy, Fardin Kalvandi, Kamal Azizbaigi
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This research was carried out for evaluation of elastic, plyometric and resistance training on selected anaerobic factors in men volleyball players. For these reason 30 elite volleyball players of Sanandaj city randomly divided into 3 groups as follow: elastic training, plyometric training and resistance training. Pre-exercise tests which include vertical jumping, 50 yard speed running and scat test were done and data were recorded. Specific exercise protocol regimen was done for each group and then post-exercise tests again were done. Data analysis showed that there were significant increases in exercise test in each group. One way ANOVA analysis showed that increases in speed records in elastic group were significantly higher than the other groups (p<0/05),based on research data it seems that elastic training can be a useful method and new approach in improving functional test and training regimen.Keywords: elastic training, plyometric training, strength training, anaerobic power
Procedia PDF Downloads 525807 Further Investigation of α+12C and α+16O Elastic Scattering
Authors: Sh. Hamada
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The current work aims to study the rainbow like-structure observed in the elastic scattering of alpha particles on both 12C and 16O nuclei. We reanalyzed the experimental elastic scattering angular distributions data for α+12C and α+16O nuclear systems at different energies using both optical model and double folding potential of different interaction models such as: CDM3Y1, DDM3Y1, CDM3Y6 and BDM3Y1. Potential created by BDM3Y1 interaction model has the shallowest depth which reflects the necessity to use higher renormalization factor (Nr). Both optical model and double folding potential of different interaction models fairly reproduce the experimental data.Keywords: density distribution, double folding, elastic scattering, nuclear rainbow, optical model
Procedia PDF Downloads 235806 Formulating the Stochastic Finite Elements for Free Vibration Analysis of Plates with Variable Elastic Modulus
Authors: Mojtaba Aghamiri Esfahani, Mohammad Karkon, Seyed Majid Hosseini Nezhad, Reza Hosseini-Ara
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In this study, the effect of uncertainty in elastic modulus of a plate on free vibration response is investigated. For this purpose, the elastic modulus of the plate is modeled as stochastic variable with normal distribution. Moreover, the distance autocorrelation function is used for stochastic field. Then, by applying the finite element method and Monte Carlo simulation, stochastic finite element relations are extracted. Finally, with a numerical test, the effect of uncertainty in the elastic modulus on free vibration response of a plate is studied. The results show that the effect of uncertainty in elastic modulus of the plate cannot play an important role on the free vibration response.Keywords: stochastic finite elements, plate bending, free vibration, Monte Carlo, Neumann expansion method.
Procedia PDF Downloads 393805 Some Basic Problems for the Elastic Material with Voids in the Case of Approximation N=1 of Vekua's Theory
Authors: Bakur Gulua
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In this work, we consider some boundary value problems for the plate. The plate is the elastic material with voids. The state of plate equilibrium is described by the system of differential equations that is derived from three-dimensional equations of equilibrium of an elastic material with voids (Cowin-Nunziato model) by Vekua's reduction method. Its general solution is represented by means of analytic functions of a complex variable and solutions of Helmholtz equations. The problem is solved analytically by the method of the theory of functions of a complex variable.Keywords: the elastic material with voids, boundary value problems, Vekua's reduction method, a complex variable
Procedia PDF Downloads 125804 Transverse Vibration of Elastic Beam Resting on Variable Elastic Foundation Subjected to moving Load
Authors: Idowu Ibikunle Albert, Atilade Adesanya Oluwafemi, Okedeyi Abiodun Sikiru, Mustapha Rilwan Adewale
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These present-day all areas of transport have experienced large advances characterized by increases in the speeds and weight of vehicles. As a result, this paper considered the Transverse Vibration of an Elastic Beam Resting on a Variable Elastic Foundation Subjected to a moving Load. The beam is presumed to be uniformly distributed and has simple support at both ends. The moving distributed moving mass is assumed to move with constant velocity. The governing equations, which are fourth-order partial differential equations, were reduced to second-order partial differential equations using an analytical method in terms of series solution and solved by a numerical method using mathematical software (Maple). Results show that an increase in the values of beam parameters, moving Mass M, and k-stiffness K, significantly reduces the deflection profile of the vibrating beam. In the results, it was equally found that moving mass is greater than moving force.Keywords: elastic beam, moving load, response of structure, variable elastic foundation
Procedia PDF Downloads 119803 Elastic and Thermal Behaviour of LaX (X= Cd, Hg) Intermetallics: A DFT Study
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
Procedia PDF Downloads 443802 High-Pressure Calculations of the Elastic Properties of ZnSx Se 1−x Alloy in the Virtual-Crystal Approximation
Authors: N. Lebga, Kh. Bouamama, K. Kassali
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We report first-principles calculation results on the structural and elastic properties of ZnS x Se1−x alloy for which we employed the virtual crystal approximation provided with the ABINIT program. The calculations done using density functional theory within the local density approximation and employing the virtual-crystal approximation, we made a comparative study between the numerical results obtained from ab-initio calculation using ABINIT or Wien2k within the Density Functional Theory framework with either Local Density Approximation or Generalized Gradient approximation and the pseudo-potential plane-wave method with the Hartwigzen Goedecker Hutter scheme potentials. It is found that the lattice parameter, the phase transition pressure, and the elastic constants (and their derivative with respect to the pressure) follow a quadratic law in x. The variation of the elastic constants is also numerically studied and the phase transformations are discussed in relation to the mechanical stability criteria.Keywords: density functional theory, elastic properties, ZnS, ZnSe,
Procedia PDF Downloads 572801 First Principles Study of Structural and Elastic Properties of BaWO4 Scheelite Phase Structure under Pressure
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
Procedia PDF Downloads 437800 An ab initioStudy of the Structural, Elastic, Electronic, and Optical Properties of the Perovskite ScRhO3
Authors: L. Foudia, K. Haddadi, M. Reffas
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First principles study of structural, elastic, electronic and optical properties of the monoclinic perovskite type ScRhO₃ has been reported using the pseudo-potential plane wave method within the local density approximation. The calculated lattice parameters, including the lattice constants and angle β, are in excellent agreement with the available experimental data, which proving the reliability of the chosen theoretical approach. Pressure dependence up to 20 GPa of the single crystal and polycrystalline elastic constants has been investigated in details using the strain-stress approach. The mechanical stability, ductility, average elastic wave velocity, Debye temperature and elastic anisotropy were also assessed. Electronic band structure and density of states (DOS) demonstrated its semiconducting nature showing a direct band gap of 1.38 eV. Furthermore, several optical properties, such as absorption coefficient, reflectivity, refractive index, dielectric function, optical conductivity and electron energy loss function, have been calculated for radiation up to 40 eV.Keywords: ab-initio, perovskite, DFT, band gap
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