2 resultados para Estrutura eletronica - Simulação por computador

em Universidade Federal de Uberlândia


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The purpose of using software based on numerical approximations for metal forming is given by the need to ensure process efficiency in order to get high quality products at lowest cost and shortest time. This study uses the theory of similitude in order to develop a technique capable of simulating the stamping process of a metal sheet, obtaining results close to the real values, with shorter processing times. The results are obtained through simulations performed in the finite element software STAMPACK®. This software uses the explicit integration method in time, which is usually applied to solve nonlinear problems involving contact, such as the metal forming processes. The technique was developed from a stamping model of a square box, simulated with four different scale factors, two higher and two smaller than the real scale. The technique was validated with a bending model of a welded plate, which had a high simulation time. The application of the technique allowed over 50% of decrease in the time of simulation. The results for the application of the scale technique for forming plates were satisfactory, showing good quantitative results related to the decrease of the total time of simulation. Finally, it is noted that the decrease in simulation time is only possible with the use of two related scales, the geometric and kinematic scale. The kinematic scale factors should be used with caution, because the high speeds can cause dynamic problems and could influence the results of the simulations.

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In this work are considered two bidimensional systems, with distints chacacteristcs and applicabilitys. Is studied the adsorption of transition metals (MT) Fe, Co, Mn and Ru in extended defects, formed by graphene grain boundaries. First in pristine graphene The hollow site of carbon hexagon, in pristine graphene, are the most stable for MT adsorption. The Dirac cone in eletronic structure of graphene was manteined with the presence of MT. For the considered grain boundaries the MT has a greater stability for absorption in the grain boundaries sites in comparison with pristine graphene. Through the energy barrier values, are observed diffusion chanels for MT localized on the grain boundaries. This diffusion chanels indicate a possible formation of nanolines of MT in graphene. For the first stage of the nanolines, ate observed a better stability for the system with greater MT concentration, due to MT-MT interactions. Also, due to the magnetic moment of the MT, the nanolines show a magnetization. For the most stable configurations the system are metallics, particularly for Fe the band structure indicates an anisotropic spin current. In a second study, are considereted the retention capacity for metallic contaminants Cd and Hg in clayminerals, kaolinite (KAO) and montmorillonite (MMT). Through the adsorption energies of contaminantes in the clayminerals, was observed a increase in stability with the increase of contaminants concentration, due to the interaction Cd-Cd and Hg-Hg. Also, was observed that KAO has a strong interaction beteween monolayers than MMT. In this sence, for the adsoption process of contaminantes in the natural form of KAO and MMT, the latter has a better retention capacity, due to the small net work for contaminant intercalation. However, when the modification of clayminerals, with molecules that increase the spacing between monolayers, exist a optimal condition, which the contaminant absorption are more stable in KAO system than in MMT. In the Langmuir adsorption model for the clayminerals in the optimal monolayer spacing, the retention capacity for Cd and Hg in KAO system are 21% greater than in MMT system. Also, for the X-ray Absorption Near Edge Spectroscopy (XANES) for the K edge of Cd and Hg, are found a positive shift of absorption edge with the decreasing of monolayer spacing. This result indicates a possible way to determine the concentration of adsorbed contaminats in relation to unabsorbed ones, from the decomposition of experimental XANES in the obteined spectras.