Search results for: thermomechanical coupled calculations

Authors: Yacine Arioua

Abstract:

In this paper, we investigate the existence and uniqueness of solutions for a coupled system of nonlinear Caputo-type Katugampola fractional differential equations with integral boundary conditions. Based upon a contraction mapping principle, Schauders fixed point theorems, some new existence and uniqueness results of solutions for the given problems are obtained. For application, some examples are given to illustrate the usefulness of our main results.

Keywords: fractional differential equations, coupled system, Caputo-Katugampola derivative, fixed point theorems, existence, uniqueness

Procedia PDF Downloads 235

Authors: Chungkuk Jin, Moo-Hyun Kim, HeonYong Kang

Abstract:

A surface riding (SR) wave energy converter (WEC) is designed and its feasibility and performance are numerically simulated by the author-developed floater-mooring-magnet-electromagnetics fully-coupled dynamic analysis computer program. The biggest advantage of the SR-WEC is that the performance is equally effective even in low sea states and its structural robustness is greatly improved by simply riding along the wave surface compared to other existing WECs. By the numerical simulations and actuator testing, it is clearly demonstrated that the concept works and through the optimization process, its efficiency can be improved.

Keywords: computer simulation, electromagnetics fully-coupled dynamics, floater-mooring-magnet, optimization, performance evaluation, surface riding, WEC

Procedia PDF Downloads 113

Authors: Tayeb Chihi, Messaoud Fatmi

Abstract:

We present calculations of the structural, elastic and electronic properties of nonferrous Ti, Zr, and Hf pure metals in both parent and martensite phases in bcc and hcp structures respectively. They are based on the generalized gradient approximation (GGA) within the density functional theory (DFT). The shear modulus, Young's modulus and Poisson's ratio for Ti, Zr, and Hf metals have were calculated and compared with the corresponding experimental values. Using elastic constants obtained from calculations GGA, the bulk modulus along the crystallographic axes of single crystals was calculated. This is in good agreement with experiment for Ti and Zr, whereas the hcp structure for Hf is a prediction. At zero temperature and zero pressure, the bcc crystal structure is found to be mechanically unstable for Ti, Zr, and Hf. In our calculations the hcp structures is correctly found to be stable at the equilibrium volume. In the electronic density of states (DOS), the smaller n(EF) is, the more stable the compound is. Therefore, in agreement with the results obtained from the total energy minimum.

Keywords: Ti, Zr, Hf, pure metals, transformation, energy

Procedia PDF Downloads 327

Authors: Otman Jai, Otman Elhajjaji, Jaouad Tajmouati

Abstract:

Several neutronic calculation codes must be used to solve the equation for different levels of discretization which all necessitate a specific modelisation. This chain of such models, known as a calculation scheme, leads to the knowledge of the neutron flux in a reactor from its own geometry, its isotopic compositions and a cross-section library. Being small in size, the 'Slowpoke-2' reactor is difficult to model due to the importance of the leaking neutrons. In the paper, the simulation model is presented (geometry, cross section library, assumption, etc.), and the results obtained by DRAGON4/DONJON4 codes were compared to the calculations performed with Monte Carlo code MCNP using detailed geometrical model of the reactor and the experimental data. Criticality calculations have been performed to verify and validate the model. Since created model properly describes the reactor core, it can be used for calculations of reactor core parameters and for optimization of research reactor application.

Keywords: transport equation, Dragon4, Donjon4, neutron flux, effective multiplication factor

Procedia PDF Downloads 444

Authors: A. Chellil, I. Gahlouz, S. Lecheb, A. Nour, S. Chellil, H. Mechakra, H. Kebir

Abstract:

In this paper, the experimental study for the instability of a separator rotor is presented, under dynamic loading response in the harmonic analysis condition. The analysis of the stress which operates the rotor is done. Calculations of different energies and the virtual work of the aerodynamic loads from the rotor are developed. Numerical calculations on the model develop of three dimensions prove that the defects effect has a negative effect on the stability of the rotor. Experimentally, the study of the rotor in the transient system allowed to determine the vibratory responses due to the unbalances and various excitations.

Keywords: rotor, frequency, finite element, specter

Procedia PDF Downloads 346

Authors: Amir Sattari

Abstract:

For newly produced houses and energy renovations, an energy calculation needs to be conducted. This is done to verify whether the energy consumption criteria of the house -to reach the energy targets by 2020 and 2050- are in-line with the norms. The main purpose of this study is to confirm whether easy to use energy calculation software or hand calculations used by small companies or individuals give logical results compared to advanced energy simulation program used by researchers or bigger companies. There are different methods for calculating energy consumption. In this paper, two energy calculation programs are used and the relation of energy consumption with solar radiation is compared. A hand calculation is also done to validate whether the hand calculations are still reasonable. The two computer programs which have been used are TMF Energi (the easy energy calculation variant used by small companies or individuals) and IDA ICE - Indoor Climate and Energy (the advanced energy simulation program used by researchers or larger companies). The calculations are done for a standard house from the Swedish house supplier Fiskarhedenvillan. The method is based on having the same conditions and inputs in the different calculation forms so that the results can be compared and verified. The house has been faced differently to see how the orientation affects energy consumption in different methods. The results for the simulations are close to each other and the hand calculation differs from the computer programs by only 5%. Even if solar factors differ due to the orientation of the house, energy calculation results from different computer programs and even hand calculation methods are in line with each other.

Keywords: energy calculation, energy consumption, energy simulation, IDA ICE, TMF energi

Procedia PDF Downloads 90

Authors: Othman Maklouf, Ahmed Adwaib

Abstract:

This paper introduces a comparative study between the main GPS/INS coupling schemes, this will include the loosely coupled and tightly coupled configurations, several types of situations and operational conditions, in which the data fusion process is done using Kalman filtering. This will include the importance of sensors calibration as well as the alignment of the strap down inertial navigation system. The limitations of the inertial navigation systems are investigated.

Keywords: GPS, INS, Kalman filter, sensor calibration, navigation system

Procedia PDF Downloads 556

Authors: Ajay Kumar Sinha, Sharad Singh, Anukriti Sinha

Abstract:

Passive energy dissipation method for earthquake protection of structures is undergoing developments for improved performance. Combined use of different types of damping mechanisms has shown positive results in the near past. Different supplemental damping methods like viscous damping, frictional damping and metallic damping are being combined together for optimum performance. The conventional method of connecting passive dampers to structures is a parallel connection between the damper unit and structural member. Researchers are investigating coupling effect of different types of dampers. The most popular choice among the research community is coupling of viscous dampers and frictional dampers. The series and parallel coupling of these damping units are being studied for relative performance of the coupled system on response control of structures against earthquake. In this paper an attempt has been made to couple Fluid Viscous Dampers and Frictional Dampers in series and parallel to form a single unit of damping system. The relative performance of the coupled units has been studied on three dimensional reinforced concrete framed structure. The current theories of structural dynamics in practice for viscous damping and frictional damping have been incorporated in this study. The time history analysis of the structural system with coupled damper units, uncoupled damper units as well as of structural system without any supplemental damping has been performed in this study. The investigations reported in this study show significant improved performance of coupled system. A higher natural frequency of the system outside the forcing frequency has been obtained for structural systems with coupled damper units as against the other cases. The structural response of the structure in terms of storey displacement and storey drift show significant improvement for the case with coupled damper units as against the cases with uncoupled units or without any supplemental damping. The results are promising in terms of improved response of the structure with coupled damper units. Further investigations in this regard for a comparative performance of the series and parallel coupled systems will be carried out to study the optimum behavior of these coupled systems for enhanced response control of structural systems.

Keywords: frictional damping, parallel coupling, response control, series coupling, supplemental damping, viscous damping

Procedia PDF Downloads 413

Authors: Y. Hamaizi, H. Triki, A. El-Akrmi

Abstract:

In this paper, the reflection spectra, group delay and dispersion of a uniform fiber Bragg grating (FBG) are obtained. FBGs with two types of apodized variations of the refractive index were modeled to show how the side-lobes can be suppressed. Apodization techniques are used to get optimized reflection spectra. The simulation is based on solving coupled mode equations together with the transfer matrix method.

Keywords: fiber bragg gratings, coupled-mode theory, reflectivity, apodization

Procedia PDF Downloads 679

Authors: W. S. Hsu, Y. Chiang, Y. S. Tseng, J. R. Wang, C. Shih, S. W. Chen

Abstract:

Kuosheng nuclear power plant (NPP) is a BWR/6 plant in Taiwan. There is more concern for the safety of NPPs in Taiwan after Japan Fukushima NPP disaster occurred. Hence, in order to estimate the safety of Kuosheng NPP spent fuel pool (SFP), by using TRACE, MELCOR, and SNAP codes, the safety analysis of Kuosheng NPP SFP was performed. There were two main steps in this research. First, the Kuosheng NPP SFP models were established. Second, the transient analysis of Kuosheng SFP was done by TRACE and MELCOR under the cooling system failure condition (Fukushima-like condition). The results showed that the calculations of MELCOR and TRACE were very similar in this case, and the fuel uncover happened roughly at 4^th day after the failure of cooling system. The above results indicated that Kuosheng NPP SFP may be unsafe in the case of long-term SBO situation. In addition, future calculations were needed to be done by the other codes like FRAPTRAN for the cladding calculations.

Keywords: TRACE, MELCOR, SNAP, spent fuel pool

Procedia PDF Downloads 301

Authors: S. Yaman, S. Rostami

Abstract:

In this study, a black box modeling of the coupled-tank system is obtained by using fuzzy sets. The derived model is tested via adaptive neuro fuzzy inference system (ANFIS). In order to achieve a better control performance, the parameters of three different controller types, classical proportional integral controller (PID), fuzzy PID and function tuner method, are tuned by one of the evolutionary computation method, genetic algorithm. All tuned controllers are applied to the fuzzy model of the coupled-tank experimental setup and analyzed under the different reference input values. According to the results, it is seen that function tuner method demonstrates better robust control performance and guarantees the closed loop stability.

Keywords: function tuner method (FTM), fuzzy modeling, fuzzy PID controller, genetic algorithm (GA)

Procedia PDF Downloads 274

Authors: K. N. S. Kasi Viswanadham

Abstract:

Coupled system of second order linear and nonlinear boundary value problems occur in various fields of Science and Engineering. In the formulation of the problem, any one of 81 possible types of boundary conditions may occur. These 81 possible boundary conditions are written as a combination of four boundary conditions. To solve a coupled system of boundary value problem with these converted boundary conditions, a collocation method with cubic B-splines as basis functions has been developed. In the collocation method, the mesh points of the space variable domain have been selected as the collocation points. The basis functions have been redefined into a new set of basis functions which in number match with the number of mesh points in the space variable domain. The solution of a non-linear boundary value problem has been obtained as the limit of a sequence of solutions of linear boundary value problems generated by quasilinearization technique. Several linear and nonlinear boundary value problems are presented to test the efficiency of the proposed method and found that numerical results obtained by the present method are in good agreement with the exact solutions available in the literature.

Keywords: collocation method, coupled system, cubic b-splines, mesh points

Procedia PDF Downloads 187

Authors: Tasneem Firdous Islam, G. D. Kedar

Abstract:

The aim of this paper is to study the effect of internal heat generation in a transient infinitely long annular cylinder subjected to hygrothermal loadings. The linear dependence theory of moisture and temperature is derived based on Dufour and Soret effect. The meticulous solutions of temperature, moisture, and thermal stresses are procured by using the Hankel transform technique. The influence of the internal heat source on the radial aspect is examined for coupled and uncoupled cases. In the present study, the composite material T300/5208 is considered, and the coupled and uncoupled cases are analyzed. The results obtained are computed numerically and illustrated graphically.

Keywords: temperature, moisture, hygrothermoelasticity, internal heat generation, annular cylinder

Procedia PDF Downloads 86

Authors: Nia Mair Fry, Matthew Profit, Chenfeng Li

Abstract:

This work focuses on the development and implementation of a fully implicit-implicit, coupled mechanical deformation and porous flow, finite element software tool. The fully implicit software accurately predicts classical fundamental analytical solutions such as the Terzaghi consolidation problem. Furthermore, it can capture other analytical solutions less well known in the literature, such as Gibson’s sedimentation rate problem and Coussy’s problems investigating wellbore stability for poroelastic rocks. The mechanical volume strains are transferred to the porous flow governing equation in an implicit framework. This will overcome some of the many current industrial issues, which use explicit solvers for the mechanical governing equations and only implicit solvers on the porous flow side. This can potentially lead to instability and non-convergence issues in the coupled system, plus giving results with an accountable degree of error. The specification of a fully monolithic implicit-implicit coupled porous media code sees the solution of both seepage-mechanical equations in one matrix system, under a unified time-stepping scheme, which makes the problem definition much easier. When using an explicit solver, additional input such as the damping coefficient and mass scaling factor is required, which are circumvented with a fully implicit solution. Further, improved accuracy is achieved as the solution is not dependent on predictor-corrector methods for the pore fluid pressure solution, but at the potential cost of reduced stability. In testing of this fully monolithic porous media code, there is the comparison of the fully implicit coupled scheme against an existing staggered explicit-implicit coupled scheme solution across a range of geotechnical problems. These cases include 1) Biot coefficient calculation, 2) consolidation theory with Terzaghi analytical solution, 3) sedimentation theory with Gibson analytical solution, and 4) Coussy well-bore poroelastic analytical solutions.

Keywords: coupled, implicit, monolithic, porous media

Procedia PDF Downloads 101

Authors: Gabrielle Holt

Abstract:

This paper is looking to prove the efficacy of the Schulte Holt IOL Toric Calculator Processor (Schulte Holt ITCP). It has been completed using manually inputted data into the Barrett Toric Calculator and comparing the number of minutes taken to complete the Toric calculations, the number of errors identified during completion, and distractions during completion. It will then compare that data to the number of minutes taken for the Schulte Holt ITCP to complete also, using the Barrett method, as well as the number of errors identified in the Schulte Holt ITCP. The data clearly demonstrate a momentous advantage to the Schulte Holt ITCP and notably reduces time spent doing Toric Calculations, as well as reducing the number of errors. With the ever-growing number of cataract surgeries taking place around the world and the waitlists increasing -the Schulte Holt IOL Toric Calculator Processor may well demonstrate a way forward to increase the availability of ophthalmologists and ophthalmic staff while maintaining patient safety.

Keywords: Toric, toric lenses, ophthalmology, cataract surgery, toric calculations, Barrett

Procedia PDF Downloads 53

Authors: Ravi Soni, Irfan Pathan, Manish Pande

Abstract:

The current product development process needs simultaneous consideration of different physics. The performance of the product needs to be considered under both structural and fluid loads. Examples include ducts and valves where structural behavior affects fluid motion and vice versa. Simulation of fluid-structure interaction involves modeling interaction between moving components and the fluid flow. In these scenarios, it is difficult to calculate the damping provided by fluid flow because of dynamic motions of components and the transient nature of the flow. Abaqus Explicit offers general capabilities for modeling fluid-structure interaction with the Coupled Eulerian-Lagrangian (CEL) method. The Coupled Eulerian-Lagrangian technique has been used to simulate fluid spillage through fuel valves during dynamic closure events. The technique to simulate pressure drops across Eulerian domains has been developed using stagnation pressure. Also, the fluid flow is calculated considering material flow through elements at the outlet section of the valves. The methodology has been verified on Eaton products and shows a good correlation with the test results.

Keywords: Coupled Eulerian-Lagrangian Technique, fluid structure interaction, spillage prediction, stagnation pressure

Procedia PDF Downloads 334

Authors: ByungJun Woo

Abstract:

In this study, high-aspect-ratio (HAR) oxide etching characteristics in inductively coupled plasma were investigated using low frequency (2 MHz) bias power with C4F6 gas. An experiment was conducted using CF4/C4F6/He as the mixed gas. A 100 nm (etch area)/500 nm (mask area) line patterns were used, and the etch cross-section and etch selectivity of the amorphous carbon layer thin film were derived using a scanning electron microscope. Ion density was extracted using a double Langmuir probe, and CFx and F neutral species were observed via optical emission spectroscopy. Based on these results, the possibility for HAR oxide etching using C4F6 gas chemistry was suggested in this work. These etching results also indicate that the use of C4F6 gas can significantly contribute to the development of next-generation HAR oxide etching.

Keywords: plasma, etching, C4F6, high aspect ratio, inductively coupled plasma

Procedia PDF Downloads 25

Authors: M. Benhamida, Kh. Bouamama, P. Djemia

Abstract:

We investigate by first-principles pseudo-potential calculations the composition dependence of lattice parameter, hardness and elastic properties of ternary disordered solid solutions Ti(1-x)Ta(x)N (1>=x>=0) with B1-rocksalt structure. Calculations use the coherent potential approximation with the exact muffin-tin orbitals (EMTO) and hardness formula for multicomponent covalent solid solution proposed. Bulk modulus B shows a nearly linear behaviour whereas not C44 and C’=(C11-C12)/2 that are not monotonous. Influences of vacancies on hardness of off-stoichiometric transition-metal nitrides TiN(1−x) and TaN(1−x) are also considered.

Keywords: transition metal nitride materials, elastic constants, hardness, EMTO

Procedia PDF Downloads 402

Authors: B. Bahloul, K. Babesse, A. Dkhira, Y. Bahloul, L. Amirouche

Abstract:

Structural and electronic properties of the rock-salt BaxSr1−xS are calculated using the first-principles calculations based on the density functional theory (DFT) within the generalized gradient approximation (GGA), the local density approximation (LDA) and the virtual-crystal approximation (VCA). The calculated lattice parameters at equilibrium volume for x=0 and x=1 are in good agreement with the literature data. The BaxSr1−xS alloys are found to be an indirect band gap semiconductor. Moreoever, for the composition (x) ranging between [0-1], we think that our results are well discussed and well predicted.

Keywords: semiconductor, Ab initio calculations, rocksalt, band structure, BaxSr1−xS

Procedia PDF Downloads 365

Authors: Hamid Fallah

Abstract:

Creating surveying stations is the first thing that a surveyor learns; they can use it for control and implementation in projects such as buildings, roads, tunnels, monitoring, etc., whatever is related to the preparation of maps. In this article, the method of calculation through the traverse table and by checking several examples of errors of several publishers of surveying books in the calculations of this table, we also control the results of several software in a simple way. Surveyors measure angles and lengths in creating surveying stations, so the most important task of a surveyor is to be able to correctly remove the error of angles and lengths from the calculations and to determine whether the amount of error is within the permissible limit for delete it or not.

Keywords: UTM, localization, scale factor, cartesian, traverse

Procedia PDF Downloads 52

Authors: Archana Gupta, Rajesh Kumar

Abstract:

The chemistry of chalcones has generated intensive scientific studies throughout the world. Especially, interest has been focused on the synthesis and biodynamic activities of chalcones. The blue light transmittance, excellent crystallizability and the two planar rings connected through a conjugated double bond show that chalcone derivatives are superior nonlinear organic compounds. 3-(2-Chloro-6-fluoro¬phen¬yl)-1-(2-thien¬yl) prop-2-en-1-one, 3-(2, 4- Dichlorophenyl) – 1 - (4-methylphenyl) – prop -2-en-1-one, (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one are some chalcone derivatives exhibiting non linear optical (NLO) properties. NLO materials have been extensively investigated in recent years as they are the key elements for photonic technologies of optical communication, optical interconnect oscillator, amplifier, frequency converter etc. Due to their high molecular hyperpolarizabilities, organic materials display a number of significant NLO properties. Experimental measurements and theoretical calculations on molecular hyperpolarizability β have become one of the key factors in the design of second order NLO materials. Theoretical determination of hyperpolarizability is quite useful both in understanding the relationship between the molecular structure and NLO properties. It also provides a guideline to experimentalists for the design and synthesis of organic NLO materials. Quantum-chemical calculations have made an important contribution to the understanding of the electronic polarization underlying the molecular NLO processes and the establishment of structure–property relationships. In the present investigation, the detailed vibrational analysis of some chalcone derivatives is taken up to understand the correlation of the charge transfer interaction and the NLO activity of the molecules based on density functional theory calculations. The vibrational modes contributing toward the NLO activity have been identified and analyzed. Rather large hyperpolarizability derived by theoretical calculations suggests the possible future use of these compounds for non-linear optical applications. The study suggests the importance of π - conjugated systems for non-linear optical properties and the possibility of charge transfer interactions. We hope that the results of the present study of chalcone derivatives are of assistance in development of new efficient materials for technological applications.

Keywords: hyperpolarizability, molecular structure, NLO material, quantum chemical calculations

Procedia PDF Downloads 203

Authors: A. Chellil, A. Nour, S. Lecheb, H.Mechakra, A. Bouderba, H. Kebir

Abstract:

In this paper, the numerical study for the instability of a composite rotor is presented, under dynamic loading response in the harmonic analysis condition. The analysis of the stress which operates the rotor is done. Calculations of different energies and the virtual work of the aerodynamic loads from the rotor is developed. The use of the composite material for the rotor, offers a good Stability. Numerical calculations on the model develop of three dimensions prove that the damage effect has a negative effect on the stability of the rotor. The study of the composite rotor in transient system allowed to determine the vibratory responses due to various excitations.

Keywords: rotor, composite, damage, finite element, numerical

Procedia PDF Downloads 459

Authors: M. Guler, E. Guler

Abstract:

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 304

Authors: V. D. Thi, M. Li, M. Khelifa, M. El Ganaoui, Y. Rogaume

Abstract:

This paper presents a two-dimensional model to study the heat and moisture transfer through porous building materials. Dynamic and static coupled models of heat and moisture transfer in porous material under low temperature are presented and the coupled models together with variable initial and boundary conditions have been considered in an analytical way and using the finite element method. The resulting coupled model is converted to two nonlinear partial differential equations, which is then numerically solved by an implicit iterative scheme. The numerical results of temperature and moisture potential changes are compared with the experimental measurements available in the literature. Predicted results demonstrate validation of the theoretical model and effectiveness of the developed numerical algorithms. It is expected to provide useful information for the porous building material design based on heat and moisture transfer model.

Keywords: finite element method, heat transfer, moisture transfer, porous materials, wood

Procedia PDF Downloads 374

Authors: A. Chellil, A. Nour, S. Lecheb, H. Mechakra, A. Bouderba, H. Kebir

Abstract:

In this paper, the dynamic response for the instability of a composite rotor is presented, under dynamic loading response in the harmonic analysis condition. The analysis of the stress which operates the rotor is done. Calculations of different energies and the virtual work of the aerodynamic loads from the rotor blade is developed. The use of the composite material for the rotor, offers a good stability. Numerical calculations on the model develop of three dimensions prove that the damage effect has a negative effect on the stability of the rotor. The study of the composite rotor in transient system allowed to determine the vibratory responses due to various excitations.

Keywords: rotor, composite, damage, finite element, numerical

Procedia PDF Downloads 500

Authors: E. Güler, M. Güler

Abstract:

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 384

Authors: E. Güler, M. Güler

Abstract:

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 278

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

Abstract:

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

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

Procedia PDF Downloads 357

Authors: Mohammad Saeed Bahramy

Abstract:

Transition metal dichalcogenides have experienced a resurgence of interest in the past few years owing to their rich properties, ranging from metals and superconductors to strongly spin-orbit-coupled semiconductors and charge-density-wave systems. In all these cases, the transition metal d-electrons mainly determine the ground state properties. This presentation focuses on the chalcogen-derived states. Combining density-functional theory calculations with spin- and angle-resolved photoemission, it is shown that these states generically host a coexistence of type I and type II three-dimensional bulk Dirac fermions as well as ladders of topological surface states and surface resonances. It will be discussed how these naturally arise within a single p-orbital manifold as a general consequence of a trigonal crystal field, and as such can be expected across many compounds. Our finding opens a new route to design topological materials with advanced functionalities.

Keywords: topology, electronic structure, Dirac semimetals, transition metal dichalcogenides

Procedia PDF Downloads 129

Authors: Nikolaos Reppas, Yilin Gui

Abstract:

A dual-porosity finite element-code will be presented for the stability analysis of the wellbore during CO₂ injection. An elastoplastic damage response will be considered to the model. The Finite Element Method (FEM) will be validated using experimental results from literature or from experiments that are planned to be undertaken at Newcastle University. The main target of the research paper is to present a constitutive model that can help industries to safely store CO₂ in geological rock formations and forecast any changes on the surrounding rock of the wellbore. The fully coupled elastoplastic damage Thermo-Hydraulic-Mechanical (THM) model will determine the pressure and temperature of the injected CO₂ as well as the size of the radius of the wellbore that can make the Carbon Capture and Storage (CCS) procedure more efficient.

Keywords: carbon capture and storage, Wellbore stability, elastoplastic damage response for rock, constitutive THM model, fully coupled thermo-hydraulic-mechanical model

Procedia PDF Downloads 144