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first-principles calculations</title> <meta name="description" content="Search results for: first-principles calculations"> <meta name="keywords" content="first-principles calculations"> <meta name="viewport" content="width=device-width, initial-scale=1, minimum-scale=1, maximum-scale=1, user-scalable=no"> <meta charset="utf-8"> <link href="https://cdn.waset.org/favicon.ico" type="image/x-icon" rel="shortcut icon"> <link href="https://cdn.waset.org/static/plugins/bootstrap-4.2.1/css/bootstrap.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/plugins/fontawesome/css/all.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/css/site.css?v=150220211555" rel="stylesheet"> </head> <body> <header> <div class="container"> <nav class="navbar navbar-expand-lg navbar-light"> <a class="navbar-brand" href="https://waset.org"> <img src="https://cdn.waset.org/static/images/wasetc.png" alt="Open Science Research Excellence" title="Open Science Research Excellence" /> 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action="https://publications.waset.org/abstracts/search"> <div id="custom-search-input"> <div class="input-group"> <i class="fas fa-search"></i> <input type="text" class="search-query" name="q" placeholder="Author, Title, Abstract, Keywords" value="first-principles calculations"> <input type="submit" class="btn_search" value="Search"> </div> </div> </form> </div> </div> <div class="row mt-3"> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Commenced</strong> in January 2007</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Frequency:</strong> Monthly</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Edition:</strong> International</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Paper Count:</strong> 949</div> </div> </div> </div> <h1 class="mt-3 mb-3 text-center" style="font-size:1.6rem;">Search results for: first-principles calculations</h1> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">949</span> Electronic, Structure and Magnetic Properties of KXF3(X= Fe, Co, Mn, V) from Ab Initio Calculations</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=M.%20Ibrir">M. Ibrir</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20Berri"> S. Berri</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20Lakel"> S. Lakel</a>, <a href="https://publications.waset.org/abstracts/search?q=D.%20Maouche%20%20And%20Y.%20Medkour"> D. Maouche And Y. Medkour</a> </p> <p class="card-text"><strong>Abstract:</strong></p> We have performed first-principle calculations of the structural, electronic and magnetic properties of KFeF3, KCoF3, KMnF3, KVF3, using full-potential linearized augmented plane-wave (FP-LAPW) scheme within GGA. Features such as the lattice constant, bulk modulus and its pressure derivative are reported. Also, we have presented our results of the band structure and the density of states. The magnetic moments of KFeF3, KCoF3, KMnF3, KVF3 compounds are in most came from the exchange-splitting of X-3d orbital. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Ab%20initio%20calculations" title="Ab initio calculations">Ab initio calculations</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic%20structure" title=" electronic structure"> electronic structure</a>, <a href="https://publications.waset.org/abstracts/search?q=magnetic%20materials" title=" magnetic materials"> magnetic materials</a> </p> <a href="https://publications.waset.org/abstracts/14222/electronic-structure-and-magnetic-properties-of-kxf3x-fe-co-mn-v-from-ab-initio-calculations" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/14222.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">420</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">948</span> Electronic and Optical Properties of Li₂S Antifluorite Material</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Brahim%20Bahloul">Brahim Bahloul</a>, <a href="https://publications.waset.org/abstracts/search?q=Khatir%20Babesse"> Khatir Babesse</a>, <a href="https://publications.waset.org/abstracts/search?q=Azzedine%20Dkhira"> Azzedine Dkhira</a>, <a href="https://publications.waset.org/abstracts/search?q=Yacine%20Bahloul"> Yacine Bahloul</a>, <a href="https://publications.waset.org/abstracts/search?q=Dalila%20Hammoutene"> Dalila Hammoutene</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In this paper, we investigate with ab initio calculations some structural and optoelectronic properties of Li₂S compound. The structural and electronic properties of the Li₂S antifluorite structure have been studied by first-principles calculations within the density functional theory (DFT), whereas the optical properties have been obtained using empirical relationships such as the modified Moss relation. Our calculated lattice parameters are in good agreement with the experimental data and other theoretical calculations. The electronic band structures and density of states were obtained. The anti-fluorite Li₂S present an indirect band gap of 3.388 eV at equilibrium. The top of the valence bands reflects the p electronic character for both structures. The calculated energy gaps and optical constants are in good agreement with experimental measurements. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Ab%20initio%20calculations" title="Ab initio calculations">Ab initio calculations</a>, <a href="https://publications.waset.org/abstracts/search?q=antifluorite" title=" antifluorite"> antifluorite</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic%20properties" title=" electronic properties"> electronic properties</a>, <a href="https://publications.waset.org/abstracts/search?q=optical%20properties" title=" optical properties"> optical properties</a> </p> <a href="https://publications.waset.org/abstracts/92204/electronic-and-optical-properties-of-li2s-antifluorite-material" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/92204.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">290</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">947</span> The Challenge of Navigating Long Tunnels</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Ali%20Mohammadi">Ali Mohammadi</a> </p> <p class="card-text"><strong>Abstract:</strong></p> One of the concerns that employers and contractors have in creating long tunnels is that when the excavation is completed, the tunnel will be exited in the correct position according to designed, the deviation of the tunnel from its path can have many costs for the employer and the contractor, lack of correct calculations by the surveying engineer or the employer and contractors lack of importance to the surveying team in guiding the tunnel can cause the tunnel to deviate from its path and this deviation becomes a disaster. But employers are able to make the right decisions so that the tunnel is guided with the highest precision if they consider some points. We are investigating two tunnels with lengths of 12 and 18 kilometers that were dug by Tunnel boring machine machines to transfer water, how the contractor’s decision to control the 12 kilometer tunnel caused the most accuracy of one centimeter to the next part of the tunnel will be connected. We will also investigate the reasons for the deviation of axis in the 18 km tunnel about 20 meters. Also we review the calculations of surveyor engineers in both tunnels and what challenges there will be in the calculations and teach how to solve these challenges. Surveying calculations are the most important part in controlling long tunnels. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=UTM" title="UTM">UTM</a>, <a href="https://publications.waset.org/abstracts/search?q=localization" title=" localization"> localization</a>, <a href="https://publications.waset.org/abstracts/search?q=scale%20factor" title=" scale factor"> scale factor</a>, <a href="https://publications.waset.org/abstracts/search?q=traverse" title=" traverse"> traverse</a> </p> <a href="https://publications.waset.org/abstracts/167413/the-challenge-of-navigating-long-tunnels" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/167413.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">76</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">946</span> Effects of Level Densities and Those of a-Parameter in the Framework of Preequilibrium Model for 63,65Cu(n,xp) Reactions in Neutrons at 9 to 15 MeV </h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=L.%20Yettou">L. Yettou</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In this study, the calculations of proton emission spectra produced by <sup>63</sup>Cu(n,xp) and <sup>65</sup>Cu(n,xp) reactions are used in the framework of preequilibrium models using the EMPIRE code and TALYS code. Exciton Model predidtions combined with the Kalbach angular distribution systematics and the Hybrid Monte Carlo Simulation (HMS) were used. The effects of levels densities and those of a-parameter have been investigated for our calculations. The comparison with experimental data shows clear improvement over the Exciton Model and HMS calculations. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Preequilibrium%20models" title="Preequilibrium models ">Preequilibrium models </a>, <a href="https://publications.waset.org/abstracts/search?q=level%20density" title=" level density"> level density</a>, <a href="https://publications.waset.org/abstracts/search?q=level%20density%20a-parameter." title=" level density a-parameter."> level density a-parameter.</a>, <a href="https://publications.waset.org/abstracts/search?q=Empire%20code" title=" Empire code"> Empire code</a>, <a href="https://publications.waset.org/abstracts/search?q=Talys%20code." title=" Talys code."> Talys code.</a> </p> <a href="https://publications.waset.org/abstracts/116458/effects-of-level-densities-and-those-of-a-parameter-in-the-framework-of-preequilibrium-model-for-6365cunxp-reactions-in-neutrons-at-9-to-15-mev" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/116458.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">134</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">945</span> A Model of Preventing Global Financial Crisis: Gauss Law Model Proposal Used in Electrical Field Calculations </h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Arzu%20K.%20Kamberli">Arzu K. Kamberli</a> </p> <p class="card-text"><strong>Abstract:</strong></p> This article examines the relationship between economics and physics, starting with Adam Smith, with a new econophysics approach in Economics-Physics with the Gauss Law model proposal using for the Electric Field calculation, which will allow us to anticipate the Global Financial Crisis. For this purpose, the similarities between the Gauss Law using the electric field calculations and the global financial crisis have been explained on the formula, and a model has been suggested to predict the risks of the financial systems from the electricity field calculations. Thus, this study is expected to help for preventing the Global Financial Crisis with the contribution of the science of economics and physics from the aspect of econophysics. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=econophysics" title="econophysics">econophysics</a>, <a href="https://publications.waset.org/abstracts/search?q=electric%20field" title=" electric field"> electric field</a>, <a href="https://publications.waset.org/abstracts/search?q=financial%20system" title=" financial system"> financial system</a>, <a href="https://publications.waset.org/abstracts/search?q=Gauss%20law" title=" Gauss law"> Gauss law</a>, <a href="https://publications.waset.org/abstracts/search?q=global%20financial%20crisis" title=" global financial crisis"> global financial crisis</a> </p> <a href="https://publications.waset.org/abstracts/83799/a-model-of-preventing-global-financial-crisis-gauss-law-model-proposal-used-in-electrical-field-calculations" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/83799.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">284</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">944</span> The Impact of Modeling Method of Moisture Emission from the Swimming Pool on the Accuracy of Numerical Calculations of Air Parameters in Ventilated Natatorium</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Piotr%20Ciuman">Piotr Ciuman</a>, <a href="https://publications.waset.org/abstracts/search?q=Barbara%20Lipska"> Barbara Lipska</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The aim of presented research was to improve numerical predictions of air parameters distribution in the actual natatorium by the selection of calculation formula of mass flux of moisture emitted from the pool. Selected correlation should ensure the best compliance of numerical results with the measurements' results of these parameters in the facility. The numerical model of the natatorium was developed, for which boundary conditions were prepared on the basis of measurements' results carried out in the actual facility. Numerical calculations were carried out with the use of ANSYS CFX software, with six formulas being implemented, which in various ways made the moisture emission dependent on water surface temperature and air parameters in the natatorium. The results of calculations with the use of these formulas were compared for air parameters' distributions: Specific humidity, velocity and temperature in the facility. For the selection of the best formula, numerical results of these parameters in occupied zone were validated by comparison with the measurements' results carried out at selected points of this zone. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=experimental%20validation" title="experimental validation">experimental validation</a>, <a href="https://publications.waset.org/abstracts/search?q=indoor%20swimming%20pool" title=" indoor swimming pool"> indoor swimming pool</a>, <a href="https://publications.waset.org/abstracts/search?q=moisture%20emission" title=" moisture emission"> moisture emission</a>, <a href="https://publications.waset.org/abstracts/search?q=natatorium" title=" natatorium"> natatorium</a>, <a href="https://publications.waset.org/abstracts/search?q=numerical%20calculations%20CFD" title=" numerical calculations CFD"> numerical calculations CFD</a>, <a href="https://publications.waset.org/abstracts/search?q=thermal%20and%20humidity%20conditions" title=" thermal and humidity conditions"> thermal and humidity conditions</a>, <a href="https://publications.waset.org/abstracts/search?q=ventilation" title=" ventilation"> ventilation</a> </p> <a href="https://publications.waset.org/abstracts/39922/the-impact-of-modeling-method-of-moisture-emission-from-the-swimming-pool-on-the-accuracy-of-numerical-calculations-of-air-parameters-in-ventilated-natatorium" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/39922.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">411</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">943</span> Power System Modeling for Calculations in Frequency and Steady State Domain</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=G.%20Levacic">G. Levacic</a>, <a href="https://publications.waset.org/abstracts/search?q=A.%20Zupan"> A. Zupan</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Application of new technological solutions and installation of new elements into the network requires special attention when investigating its interaction with the existing power system. Special attention needs to be devoted to the occurrence of harmonic resonance. Sources of increasing harmonic penetration could be wind power plants, Flexible Alternating Current Transmission System (FACTS) devices, underground and submarine cable installations etc. Calculation in frequency domain with various software, for example, the software for power systems transients EMTP-RV presents one of the most common ways to obtain the harmonic impedance of the system. Along calculations in frequency domain, such software allows performing of different type of calculations as well as steady-state domain. This paper describes a power system modeling with software EMTP-RV based on data from SCADA/EMS system. The power flow results on 220 kV and 400 kV voltage levels retrieved from EMTP-RV are verified by comparing with power flow results from power transmissions system planning software PSS/E. The determination of the harmonic impedance for the case of remote power plant connection with cable up to 2500 Hz is presented as an example of calculations in frequency domain. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=power%20system%20modeling" title="power system modeling">power system modeling</a>, <a href="https://publications.waset.org/abstracts/search?q=frequency%20domain" title=" frequency domain"> frequency domain</a>, <a href="https://publications.waset.org/abstracts/search?q=steady%20state" title=" steady state"> steady state</a>, <a href="https://publications.waset.org/abstracts/search?q=EMTP-RV" title=" EMTP-RV"> EMTP-RV</a>, <a href="https://publications.waset.org/abstracts/search?q=PSS%2FE" title=" PSS/E"> PSS/E</a> </p> <a href="https://publications.waset.org/abstracts/87152/power-system-modeling-for-calculations-in-frequency-and-steady-state-domain" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/87152.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">322</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">942</span> Reservoir Fluids: Occurrence, Classification, and Modeling</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Ahmed%20El-Banbi">Ahmed El-Banbi</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Several PVT models exist to represent how PVT properties are handled in sub-surface and surface engineering calculations for oil and gas production. The most commonly used models include black oil, modified black oil (MBO), and compositional models. These models are used in calculations that allow engineers to optimize and forecast well and reservoir performance (e.g., reservoir simulation calculations, material balance, nodal analysis, surface facilities, etc.). The choice of which model is dependent on fluid type and the production process (e.g., depletion, water injection, gas injection, etc.). Based on close to 2,000 reservoir fluid samples collected from different basins and locations, this paper presents some conclusions on the occurrence of reservoir fluids. It also reviews the common methods used to classify reservoir fluid types. Based on new criteria related to the production behavior of different fluids and economic considerations, an updated classification of reservoir fluid types is presented in the paper. Recommendations on the use of different PVT models to simulate the behavior of different reservoir fluid types are discussed. Each PVT model requirement is highlighted. Available methods for the calculation of PVT properties from each model are also discussed. Practical recommendations and tips on how to control the calculations to achieve the most accurate results are given. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=PVT%20models" title="PVT models">PVT models</a>, <a href="https://publications.waset.org/abstracts/search?q=fluid%20types" title=" fluid types"> fluid types</a>, <a href="https://publications.waset.org/abstracts/search?q=PVT%20properties" title=" PVT properties"> PVT properties</a>, <a href="https://publications.waset.org/abstracts/search?q=fluids%20classification" title=" fluids classification"> fluids classification</a> </p> <a href="https://publications.waset.org/abstracts/174091/reservoir-fluids-occurrence-classification-and-modeling" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/174091.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">72</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">941</span> Complex Rigid-Plastic Deformation Model of Tow Degree of Freedom Mechanical System under Impulsive Force</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Abdelouaheb%20Rouabhi">Abdelouaheb Rouabhi</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In order to study the plastic resource of structures, the elastic-plastic single degree of freedom model described by Prandtl diagram is widely used. The generalization of this model to tow degree of freedom beyond the scope of a simple rigid-plastic system allows investigating the plastic resource of structures under complex disproportionate by individual components of deformation (earthquake). This macro-model greatly increases the accuracy of the calculations carried out. At the same time, the implementation of the proposed macro-model calculations easier than the detailed dynamic elastic-plastic calculations existing software systems such as ANSYS. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=elastic-plastic" title="elastic-plastic">elastic-plastic</a>, <a href="https://publications.waset.org/abstracts/search?q=single%20degree%20of%20freedom%20model" title=" single degree of freedom model"> single degree of freedom model</a>, <a href="https://publications.waset.org/abstracts/search?q=rigid-plastic%20system" title=" rigid-plastic system"> rigid-plastic system</a>, <a href="https://publications.waset.org/abstracts/search?q=plastic%20resource" title=" plastic resource"> plastic resource</a>, <a href="https://publications.waset.org/abstracts/search?q=complex%20plastic%20deformation" title=" complex plastic deformation"> complex plastic deformation</a>, <a href="https://publications.waset.org/abstracts/search?q=macro-model" title=" macro-model"> macro-model</a> </p> <a href="https://publications.waset.org/abstracts/11998/complex-rigid-plastic-deformation-model-of-tow-degree-of-freedom-mechanical-system-under-impulsive-force" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/11998.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">379</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">940</span> Numerical Investigation of Flow Behaviour Across a Trapezoidal Bluff Body at Low Reynolds Number</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Zaaraoui%20Abdelkader">Zaaraoui Abdelkader</a>, <a href="https://publications.waset.org/abstracts/search?q=Kerfah%20Rabeh"> Kerfah Rabeh</a>, <a href="https://publications.waset.org/abstracts/search?q=Noura%20Belkheir"> Noura Belkheir</a>, <a href="https://publications.waset.org/abstracts/search?q=Matene%20Elhacene"> Matene Elhacene</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The trapezoidal bluff body is a typical configuration of vortex shedding bodies. The aim of this work is to study flow behaviour over a trapezoidal cylinder at low Reynolds number. The geometry was constructed from a prototype device for measuring the volumetric flow-rate by counting vortices. Simulations were run for this geometry under steady and unsteady flow conditions using finite volume discretization. Laminar flow was investigated in this model with rigid walls and homogeneous incompressible Newtonian fluid. Calculations were performed for Reynolds number range 5 ≤ Re ≤ 180 and several flow parameters were documented. The present computations are in good agreement with the experimental observations and the numerical calculations by several investigators. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=bluff%20body" title="bluff body">bluff body</a>, <a href="https://publications.waset.org/abstracts/search?q=confined%20flow" title=" confined flow"> confined flow</a>, <a href="https://publications.waset.org/abstracts/search?q=numerical%20calculations" title=" numerical calculations"> numerical calculations</a>, <a href="https://publications.waset.org/abstracts/search?q=steady%20and%20unsteady%20flow" title=" steady and unsteady flow"> steady and unsteady flow</a>, <a href="https://publications.waset.org/abstracts/search?q=vortex%20shedding%20flow%20meter" title=" vortex shedding flow meter"> vortex shedding flow meter</a> </p> <a href="https://publications.waset.org/abstracts/54144/numerical-investigation-of-flow-behaviour-across-a-trapezoidal-bluff-body-at-low-reynolds-number" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/54144.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">287</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">939</span> Structural Properties, Natural Bond Orbital, Theory Functional Calculations (DFT), and Energies for Fluorous Compounds: C13H12F7ClN2O</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Shahriar%20Ghammamy">Shahriar Ghammamy</a>, <a href="https://publications.waset.org/abstracts/search?q=Masomeh%20Shahsavary"> Masomeh Shahsavary </a> </p> <p class="card-text"><strong>Abstract:</strong></p> In this paper, the optimized geometries and frequencies of the stationary point and the minimum energy paths of C13H12F7ClN2O are calculated by using the DFT (B3LYP) methods with LANL2DZ basis sets. B3LYP/ LANL2DZ calculation results indicated that some selected bond length and bond angles values for the C13H12F7ClN2O. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=C13H12F7ClN2O" title="C13H12F7ClN2O">C13H12F7ClN2O</a>, <a href="https://publications.waset.org/abstracts/search?q=vatural%20bond%20orbital" title=" vatural bond orbital"> vatural bond orbital</a>, <a href="https://publications.waset.org/abstracts/search?q=fluorous%20compounds" title=" fluorous compounds"> fluorous compounds</a>, <a href="https://publications.waset.org/abstracts/search?q=functional%20calculations" title=" functional calculations"> functional calculations</a> </p> <a href="https://publications.waset.org/abstracts/6062/structural-properties-natural-bond-orbital-theory-functional-calculations-dft-and-energies-for-fluorous-compounds-c13h12f7cln2o" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/6062.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">336</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">938</span> Efficiency Enhancement in Solar Panel</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=R.%20S.%20Arun%20Raj">R. S. Arun Raj </a> </p> <p class="card-text"><strong>Abstract:</strong></p> In today's climate of growing energy needs and increasing environmental issues, alternatives to the use of non-renewable and polluting fossil fuels have to be investigated. One such alternative is the solar energy. The SUN provides every hour as much energy as mankind consumes in one year. This paper clearly explains about the solar panel design and new models and methodologies that can be implemented for better utilization of solar energy. Minimisation of losses in solar panel as heat is my innovative idea revolves around. The pay back calculations by implementation of solar panels is also quoted. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=on-grid%20and%20off-grid%20systems" title="on-grid and off-grid systems">on-grid and off-grid systems</a>, <a href="https://publications.waset.org/abstracts/search?q=pyro-electric%20effect" title=" pyro-electric effect"> pyro-electric effect</a>, <a href="https://publications.waset.org/abstracts/search?q=pay-back%20calculations" title=" pay-back calculations"> pay-back calculations</a>, <a href="https://publications.waset.org/abstracts/search?q=solar%20panel" title=" solar panel"> solar panel</a> </p> <a href="https://publications.waset.org/abstracts/20431/efficiency-enhancement-in-solar-panel" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/20431.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">594</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">937</span> Monte Carlo Neutronic Calculations on Laser Inertial Fusion Energy (LIFE)</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Adem%20Ac%C4%B1r">Adem Acır</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In this study, time dependent neutronic analysis of incineration of minor actinides of a Laser Fusion Inertial Confinement Fusion Fission Energy (LIFE) engine was performed. The calculations were carried out by using MCNP codes with ENDF/B.VI neutron data library. In the neutronic calculations, TRISO particles fueled with minor actinides with natural lithium coolant were performed. The natural lithium cooled LIFE engine used 10 % TRISO fuel minor actinides composition. Tritium breeding ratios (TBR) and energy multiplication factor (M) burnup values were computed as 1.46 and 3.75, respectively. The reactor operation time was calculated as ~ 21 years. The burnup values were obtained as ~1060 GWD/MT, respectively. As a result, the very higher burnup were achieved of LIFE engine. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Monte%20Carlo" title="Monte Carlo">Monte Carlo</a>, <a href="https://publications.waset.org/abstracts/search?q=minor%20actinides" title=" minor actinides"> minor actinides</a>, <a href="https://publications.waset.org/abstracts/search?q=nuclear%20waste" title=" nuclear waste"> nuclear waste</a>, <a href="https://publications.waset.org/abstracts/search?q=LIFE%20engine" title=" LIFE engine"> LIFE engine</a> </p> <a href="https://publications.waset.org/abstracts/48938/monte-carlo-neutronic-calculations-on-laser-inertial-fusion-energy-life" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/48938.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">293</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">936</span> A Comparative Density Functional Theory Study of Hydrocarbon Combustion on Metal Surfaces</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Abas%20Mohsenzadeh">Abas Mohsenzadeh</a>, <a href="https://publications.waset.org/abstracts/search?q=Mina%20Arya"> Mina Arya</a>, <a href="https://publications.waset.org/abstracts/search?q=Kim%20Bolton"> Kim Bolton</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Catalytic combustion of hydrocarbons is an important technology developed to produce energy with minimum pollutant formation. The catalyst plays a key role in this process which operates at lower temperatures compared to conventional flame combustion. The energetics of the direct combustion of hydrocarbons (CH → C + H) on a series of metal surfaces including Ag, Au, Al, Cu, Rh, Pt, Pd, Ni, Fe and Co were investigated using density functional theory (DFT). Brønsted-Evans-Polanyi (BEP) and transition state scaling (TSS) correlations were proposed based on DFT calculations on the Ag, Au, Al, Cu, Rh, Pt and Pd surfaces. These correlations were then used to estimate the energetics on Fe, Ni and Co surfaces. Results showed that the estimated reaction and activation energies by BEP and TSS correlations on Fe, Ni and Co surfaces are in an excellent agreement with those obtained by DFT calculations. Therefore these correlations can be efficiently used to predict energetics of similar reactions on these surfaces without doing computationally costly transition state calculations. It was found that the activation barrier for CH dissociation follows the order Ag ˃ Au ˃ Al ˃ Cu ˃ Pt ˃ Pd ˃ Ni > Co > Rh > Fe. Also, BEP (with R2 value of 0.96) and TSS correlations (with R2 value of 0.99) support the results. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=BEP" title="BEP">BEP</a>, <a href="https://publications.waset.org/abstracts/search?q=DFT" title=" DFT"> DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=hydrocarbon%20combustion" title=" hydrocarbon combustion"> hydrocarbon combustion</a>, <a href="https://publications.waset.org/abstracts/search?q=metal%20surfaces" title=" metal surfaces"> metal surfaces</a>, <a href="https://publications.waset.org/abstracts/search?q=TSS" title=" TSS"> TSS</a> </p> <a href="https://publications.waset.org/abstracts/65294/a-comparative-density-functional-theory-study-of-hydrocarbon-combustion-on-metal-surfaces" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/65294.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">256</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">935</span> Electronic Structure and Optical Properties of YNi₄Si-Type GdNi₅: A Coulomb Corrected Local-Spin Density Approximation Study</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Sapan%20Mohan%20Saini">Sapan Mohan Saini</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In this work, we report the calculations on the electronic and optical properties of YNi₄Si-type GdNi₅ compound. Calculations are performed using the full-potential augmented plane wave (FPLAPW) method in the framework of density functional theory (DFT). The Coulomb corrected local-spin density approximation (LSDA+U) in the self-interaction correction (SIC) has been used for exchange-correlation potential. Spin polarised calculations of band structure show that several bands cross the Fermi level (EF) reflect the metallic character. Analysis of density of states (DOS) demonstrates that spin up Gd-f states lie around 7.5 eV below EF and spin down Gd-f lie around 4.5 eV above EF. We found Ni-3d states mainly contribute to DOS from -5.0 eV to the EF. Our calculated results of optical conductivity agree well with the experimental data. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=electronic%20structure" title="electronic structure">electronic structure</a>, <a href="https://publications.waset.org/abstracts/search?q=optical%20properties" title=" optical properties"> optical properties</a>, <a href="https://publications.waset.org/abstracts/search?q=FPLAPW%20method" title=" FPLAPW method"> FPLAPW method</a>, <a href="https://publications.waset.org/abstracts/search?q=YNi%E2%82%84Si-type%20GdNi%E2%82%85" title=" YNi₄Si-type GdNi₅"> YNi₄Si-type GdNi₅</a> </p> <a href="https://publications.waset.org/abstracts/107398/electronic-structure-and-optical-properties-of-yni4si-type-gdni5-a-coulomb-corrected-local-spin-density-approximation-study" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/107398.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">171</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">934</span> Structural and Electronic Properties of Cd0.75V0.25S Alloy</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=H.%20Baltache">H. Baltache</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20El%20Amine.%20Monir"> M. El Amine. Monir</a>, <a href="https://publications.waset.org/abstracts/search?q=R.%20Khenata"> R. Khenata</a>, <a href="https://publications.waset.org/abstracts/search?q=D.%20Rached"> D. Rached</a>, <a href="https://publications.waset.org/abstracts/search?q=T.%20Seddik"> T. Seddik</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The first principles calculations based on the density functional theory (DFT) by using the full-potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA) in order to investigate the structural and electronic properties of Cd1-xVxS alloy at x = 0.25 in zincblende structure. For the structural properties, we have calculated the equilibrium lattice parameters, such as lattice constant, bulk modulus and first pressure derivatives of the bulk modulus. From the electronic structure, we obtain that Cd0.75V0.25S alloy is nearly half-metallic. The analysis of the density of states (DOS) curves allow to evaluate the spin-exchange splitting energies Δx(d) and Δx(pd) that are generated by V-3d states, where the effective potential for spin-down case is attractive than for spin-up case. Calculations of the exchange constants N0α (valence band) and N0β (conduction band) are served to describe the magnetic behavior of the compounds. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=first-principles%20calculations" title="first-principles calculations">first-principles calculations</a>, <a href="https://publications.waset.org/abstracts/search?q=structural%20properties" title=" structural properties"> structural properties</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic%20properties" title=" electronic properties"> electronic properties</a> </p> <a href="https://publications.waset.org/abstracts/14046/structural-and-electronic-properties-of-cd075v025s-alloy" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/14046.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">365</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">933</span> Application of Strength Criteria for Cellular Pressure Vessels</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Antanas%20%C5%BDiliukas">Antanas Žiliukas</a>, <a href="https://publications.waset.org/abstracts/search?q=Mindaugas%20Kukis"> Mindaugas Kukis</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The work deals with cellular pressure vessels subjected to internal pressure. Their cellular insert can be used for placing liquids or gases, which is necessary to carry out technological processes, and the vessel itself has a good bearing capacity. Numerical calculations of the three core structures, which measure the influence of the inner cylinder thickness on maximum bearing capacity are presented. The calculations are compared using strength criteria and they show the different strength safety level. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=pressure" title="pressure">pressure</a>, <a href="https://publications.waset.org/abstracts/search?q=strength%20criterion" title=" strength criterion"> strength criterion</a>, <a href="https://publications.waset.org/abstracts/search?q=sandwich%20plate" title=" sandwich plate"> sandwich plate</a>, <a href="https://publications.waset.org/abstracts/search?q=cellular%20vessel" title=" cellular vessel"> cellular vessel</a> </p> <a href="https://publications.waset.org/abstracts/6763/application-of-strength-criteria-for-cellular-pressure-vessels" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/6763.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">309</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">932</span> Structural and Magnetic Properties of Mn-Doped 6H-SiC</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=M.%20Al%20Azri">M. Al Azri</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20Elzain"> M. Elzain</a>, <a href="https://publications.waset.org/abstracts/search?q=K.%20Bouziane"> K. Bouziane</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20M.%20Ch%C3%A9rif"> S. M. Chérif</a> </p> <p class="card-text"><strong>Abstract:</strong></p> n-Type 6H-SiC(0001) substrates were implanted with three fluencies of Mn+ 5x1015 Mn/cm2 (Mn content: 0.7%), 1x1016 (~2 %), and 5x1016 cm–2 (7%) with implantation energy of 80 keV and substrate temperature of 365ºC. The samples were characterized using Rutherford Backscattering and Channeling Spectroscopy (RBS/C), High-Resolution X-Ray Diffraction technique (HRXRD), micro-Raman Spectroscopy (μRS), and Superconducting Quantum Interference Device (SQUID) techniques. The aim of our work is to investigate implantation induced defects with dose and to study any correlation between disorder-composition and magnetic properties. In addition, ab-initio calculations were used to investigate the structural and magnetic properties of Mn-doped 6H-SiC. Various configurations of Mn sites and vacancy types were considered. The calculations showed that a substitutional Mn atom at Si site possesses larger magnetic moment than Mn atom at C site. A model is introduced to explain the dependence of the magnetic structure on site occupation. The magnetic properties of ferromagnetically (FM) and antiferromagnetically (AFM) coupled pairs of Mn atoms with and without neighboring vacancies have also been explored. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=ab-initio%20calculations" title="ab-initio calculations">ab-initio calculations</a>, <a href="https://publications.waset.org/abstracts/search?q=diluted%20magnetic%20semiconductors" title=" diluted magnetic semiconductors"> diluted magnetic semiconductors</a>, <a href="https://publications.waset.org/abstracts/search?q=magnetic%20properties" title=" magnetic properties"> magnetic properties</a>, <a href="https://publications.waset.org/abstracts/search?q=silicon%20carbide" title=" silicon carbide"> silicon carbide</a> </p> <a href="https://publications.waset.org/abstracts/32955/structural-and-magnetic-properties-of-mn-doped-6h-sic" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/32955.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">324</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">931</span> Prediction Study of the Structural, Elastic and Electronic Properties of the Parent and Martensitic Phases of Nonferrous Ti, Zr, and Hf Pure Metals</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Tayeb%20Chihi">Tayeb Chihi</a>, <a href="https://publications.waset.org/abstracts/search?q=Messaoud%20Fatmi"> Messaoud Fatmi </a> </p> <p class="card-text"><strong>Abstract:</strong></p> 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. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Ti" title="Ti">Ti</a>, <a href="https://publications.waset.org/abstracts/search?q=Zr" title=" Zr"> Zr</a>, <a href="https://publications.waset.org/abstracts/search?q=Hf" title=" Hf"> Hf</a>, <a href="https://publications.waset.org/abstracts/search?q=pure%20metals" title=" pure metals"> pure metals</a>, <a href="https://publications.waset.org/abstracts/search?q=transformation" title=" transformation"> transformation</a>, <a href="https://publications.waset.org/abstracts/search?q=energy" title=" energy"> energy</a> </p> <a href="https://publications.waset.org/abstracts/13815/prediction-study-of-the-structural-elastic-and-electronic-properties-of-the-parent-and-martensitic-phases-of-nonferrous-ti-zr-and-hf-pure-metals" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/13815.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">352</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">930</span> Validation of Codes Dragon4 and Donjon4 by Calculating Keff of a Slowpoke-2 Reactor</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Otman%20Jai">Otman Jai</a>, <a href="https://publications.waset.org/abstracts/search?q=Otman%20Elhajjaji"> Otman Elhajjaji</a>, <a href="https://publications.waset.org/abstracts/search?q=Jaouad%20Tajmouati"> Jaouad Tajmouati</a> </p> <p class="card-text"><strong>Abstract:</strong></p> 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. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=transport%20equation" title="transport equation">transport equation</a>, <a href="https://publications.waset.org/abstracts/search?q=Dragon4" title=" Dragon4"> Dragon4</a>, <a href="https://publications.waset.org/abstracts/search?q=Donjon4" title=" Donjon4"> Donjon4</a>, <a href="https://publications.waset.org/abstracts/search?q=neutron%20flux" title=" neutron flux"> neutron flux</a>, <a href="https://publications.waset.org/abstracts/search?q=effective%20multiplication%20factor" title=" effective multiplication factor"> effective multiplication factor</a> </p> <a href="https://publications.waset.org/abstracts/32361/validation-of-codes-dragon4-and-donjon4-by-calculating-keff-of-a-slowpoke-2-reactor" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/32361.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">470</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">929</span> Condition Monitoring for Controlling the Stability of the Rotating Machinery</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=A.%20Chellil">A. Chellil</a>, <a href="https://publications.waset.org/abstracts/search?q=I.%20Gahlouz"> I. Gahlouz</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20Lecheb"> S. Lecheb</a>, <a href="https://publications.waset.org/abstracts/search?q=A.%20Nour"> A. Nour</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20Chellil"> S. Chellil</a>, <a href="https://publications.waset.org/abstracts/search?q=H.%20Mechakra"> H. Mechakra</a>, <a href="https://publications.waset.org/abstracts/search?q=H.%20Kebir"> H. Kebir</a> </p> <p class="card-text"><strong>Abstract:</strong></p> 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. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=rotor" title="rotor">rotor</a>, <a href="https://publications.waset.org/abstracts/search?q=frequency" title=" frequency"> frequency</a>, <a href="https://publications.waset.org/abstracts/search?q=finite%20element" title=" finite element"> finite element</a>, <a href="https://publications.waset.org/abstracts/search?q=specter" title=" specter"> specter</a> </p> <a href="https://publications.waset.org/abstracts/40714/condition-monitoring-for-controlling-the-stability-of-the-rotating-machinery" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/40714.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">382</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">928</span> A Comparison of Energy Calculations for a Single-Family Detached Home with Two Energy Simulation Methods</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Amir%20Sattari">Amir Sattari</a> </p> <p class="card-text"><strong>Abstract:</strong></p> 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. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=energy%20calculation" title="energy calculation">energy calculation</a>, <a href="https://publications.waset.org/abstracts/search?q=energy%20consumption" title=" energy consumption"> energy consumption</a>, <a href="https://publications.waset.org/abstracts/search?q=energy%20simulation" title=" energy simulation"> energy simulation</a>, <a href="https://publications.waset.org/abstracts/search?q=IDA%20ICE" title=" IDA ICE"> IDA ICE</a>, <a href="https://publications.waset.org/abstracts/search?q=TMF%20energi" title=" TMF energi"> TMF energi</a> </p> <a href="https://publications.waset.org/abstracts/112034/a-comparison-of-energy-calculations-for-a-single-family-detached-home-with-two-energy-simulation-methods" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/112034.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">115</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">927</span> The Model Establishment and Analysis of TRACE/MELCOR for Kuosheng Nuclear Power Plant Spent Fuel Pool</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=W.%20S.%20Hsu">W. S. Hsu</a>, <a href="https://publications.waset.org/abstracts/search?q=Y.%20Chiang"> Y. Chiang</a>, <a href="https://publications.waset.org/abstracts/search?q=Y.%20S.%20Tseng"> Y. S. Tseng</a>, <a href="https://publications.waset.org/abstracts/search?q=J.%20R.%20Wang"> J. R. Wang</a>, <a href="https://publications.waset.org/abstracts/search?q=C.%20Shih"> C. Shih</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20W.%20Chen"> S. W. Chen</a> </p> <p class="card-text"><strong>Abstract:</strong></p> 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<sup>th</sup> 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. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=TRACE" title="TRACE">TRACE</a>, <a href="https://publications.waset.org/abstracts/search?q=MELCOR" title=" MELCOR"> MELCOR</a>, <a href="https://publications.waset.org/abstracts/search?q=SNAP" title=" SNAP"> SNAP</a>, <a href="https://publications.waset.org/abstracts/search?q=spent%20fuel%20pool" title=" spent fuel pool"> spent fuel pool</a> </p> <a href="https://publications.waset.org/abstracts/57025/the-model-establishment-and-analysis-of-tracemelcor-for-kuosheng-nuclear-power-plant-spent-fuel-pool" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/57025.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">331</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">926</span> The Effectiveness and Accuracy of the Schulte Holt IOL Toric Calculator Processor in Comparison to Manually Input Data into the Barrett Toric IOL Calculator</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Gabrielle%20Holt">Gabrielle Holt</a> </p> <p class="card-text"><strong>Abstract:</strong></p> 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. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Toric" title="Toric">Toric</a>, <a href="https://publications.waset.org/abstracts/search?q=toric%20lenses" title=" toric lenses"> toric lenses</a>, <a href="https://publications.waset.org/abstracts/search?q=ophthalmology" title=" ophthalmology"> ophthalmology</a>, <a href="https://publications.waset.org/abstracts/search?q=cataract%20surgery" title=" cataract surgery"> cataract surgery</a>, <a href="https://publications.waset.org/abstracts/search?q=toric%20calculations" title=" toric calculations"> toric calculations</a>, <a href="https://publications.waset.org/abstracts/search?q=Barrett" title=" Barrett"> Barrett</a> </p> <a href="https://publications.waset.org/abstracts/166963/the-effectiveness-and-accuracy-of-the-schulte-holt-iol-toric-calculator-processor-in-comparison-to-manually-input-data-into-the-barrett-toric-iol-calculator" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/166963.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">93</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">925</span> Mechanical Properties of Ternary Metal Nitride Ti1-xTaxN Alloys from First-Principles</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=M.%20Benhamida">M. Benhamida</a>, <a href="https://publications.waset.org/abstracts/search?q=Kh.%20Bouamama"> Kh. Bouamama</a>, <a href="https://publications.waset.org/abstracts/search?q=P.%20Djemia"> P. Djemia</a> </p> <p class="card-text"><strong>Abstract:</strong></p> 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. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=transition%20metal%20nitride%20materials" title="transition metal nitride materials">transition metal nitride materials</a>, <a href="https://publications.waset.org/abstracts/search?q=elastic%20constants" title=" elastic constants"> elastic constants</a>, <a href="https://publications.waset.org/abstracts/search?q=hardness" title=" hardness"> hardness</a>, <a href="https://publications.waset.org/abstracts/search?q=EMTO" title=" EMTO"> EMTO</a> </p> <a href="https://publications.waset.org/abstracts/29650/mechanical-properties-of-ternary-metal-nitride-ti1-xtaxn-alloys-from-first-principles" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/29650.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">430</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">924</span> Structural and Electronic Properties of the Rock-salt BaxSr1−xS Alloys</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=B.%20Bahloul">B. Bahloul</a>, <a href="https://publications.waset.org/abstracts/search?q=K.%20Babesse"> K. Babesse</a>, <a href="https://publications.waset.org/abstracts/search?q=A.%20Dkhira"> A. Dkhira</a>, <a href="https://publications.waset.org/abstracts/search?q=Y.%20Bahloul"> Y. Bahloul</a>, <a href="https://publications.waset.org/abstracts/search?q=L.%20Amirouche"> L. Amirouche </a> </p> <p class="card-text"><strong>Abstract:</strong></p> 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. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=semiconductor" title="semiconductor">semiconductor</a>, <a href="https://publications.waset.org/abstracts/search?q=Ab%20initio%20calculations" title=" Ab initio calculations"> Ab initio calculations</a>, <a href="https://publications.waset.org/abstracts/search?q=rocksalt" title=" rocksalt"> rocksalt</a>, <a href="https://publications.waset.org/abstracts/search?q=band%20structure" title=" band structure"> band structure</a>, <a href="https://publications.waset.org/abstracts/search?q=BaxSr1%E2%88%92xS" title=" BaxSr1−xS"> BaxSr1−xS</a> </p> <a href="https://publications.waset.org/abstracts/13545/structural-and-electronic-properties-of-the-rock-salt-baxsr1xs-alloys" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/13545.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">395</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">923</span> Traverse Surveying Table Simple and Sure</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Hamid%20Fallah">Hamid Fallah</a> </p> <p class="card-text"><strong>Abstract:</strong></p> 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. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=UTM" title="UTM">UTM</a>, <a href="https://publications.waset.org/abstracts/search?q=localization" title=" localization"> localization</a>, <a href="https://publications.waset.org/abstracts/search?q=scale%20factor" title=" scale factor"> scale factor</a>, <a href="https://publications.waset.org/abstracts/search?q=cartesian" title=" cartesian"> cartesian</a>, <a href="https://publications.waset.org/abstracts/search?q=traverse" title=" traverse"> traverse</a> </p> <a href="https://publications.waset.org/abstracts/170960/traverse-surveying-table-simple-and-sure" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/170960.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">82</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">922</span> Quantum Chemical Calculations on Molecular Structure, Spectroscopy and Non-Linear Optical Properties of Some Chalcone Derivatives</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Archana%20Gupta">Archana Gupta</a>, <a href="https://publications.waset.org/abstracts/search?q=Rajesh%20Kumar"> Rajesh Kumar</a> </p> <p class="card-text"><strong>Abstract:</strong></p> 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. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=hyperpolarizability" title="hyperpolarizability">hyperpolarizability</a>, <a href="https://publications.waset.org/abstracts/search?q=molecular%20structure" title=" molecular structure"> molecular structure</a>, <a href="https://publications.waset.org/abstracts/search?q=NLO%20material" title=" NLO material"> NLO material</a>, <a href="https://publications.waset.org/abstracts/search?q=quantum%20chemical%20calculations" title=" quantum chemical calculations "> quantum chemical calculations </a> </p> <a href="https://publications.waset.org/abstracts/54427/quantum-chemical-calculations-on-molecular-structure-spectroscopy-and-non-linear-optical-properties-of-some-chalcone-derivatives" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/54427.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">234</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">921</span> Numerical Study for Structural Design of Composite Rotor with Crack Initiation</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=A.%20Chellil">A. Chellil</a>, <a href="https://publications.waset.org/abstracts/search?q=A.%20Nour"> A. Nour</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20Lecheb"> S. Lecheb</a>, <a href="https://publications.waset.org/abstracts/search?q=H.Mechakra"> H.Mechakra</a>, <a href="https://publications.waset.org/abstracts/search?q=A.%20Bouderba"> A. Bouderba</a>, <a href="https://publications.waset.org/abstracts/search?q=H.%20Kebir"> H. Kebir</a> </p> <p class="card-text"><strong>Abstract:</strong></p> 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. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=rotor" title="rotor">rotor</a>, <a href="https://publications.waset.org/abstracts/search?q=composite" title=" composite"> composite</a>, <a href="https://publications.waset.org/abstracts/search?q=damage" title=" damage"> damage</a>, <a href="https://publications.waset.org/abstracts/search?q=finite%20element" title=" finite element"> finite element</a>, <a href="https://publications.waset.org/abstracts/search?q=numerical" title=" numerical"> numerical</a> </p> <a href="https://publications.waset.org/abstracts/19109/numerical-study-for-structural-design-of-composite-rotor-with-crack-initiation" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/19109.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">488</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">920</span> Comparison for Some Elastic and Mechanical Properties of Plutonium Dioxide</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=M.%20Guler">M. Guler</a>, <a href="https://publications.waset.org/abstracts/search?q=E.%20Guler"> E. Guler</a> </p> <p class="card-text"><strong>Abstract:</strong></p> 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. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=NpO2" title="NpO2">NpO2</a>, <a href="https://publications.waset.org/abstracts/search?q=elastic%20properties" title=" elastic properties"> elastic properties</a>, <a href="https://publications.waset.org/abstracts/search?q=bulk%20modulus" title=" bulk modulus"> bulk modulus</a>, <a href="https://publications.waset.org/abstracts/search?q=mechanical%20properties" title=" mechanical properties"> mechanical properties</a> </p> <a href="https://publications.waset.org/abstracts/35281/comparison-for-some-elastic-and-mechanical-properties-of-plutonium-dioxide" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/35281.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads 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