First-principles simulation of elastic constants and electronic properties of GaN

The electronic and structural properties and elastic constants of the wurtzite phase of GaN, was investigated by computer simulation at Density Functional Theory level, with B3LYP and B3PW hybrid functional. The electronic properties were investigated through the analysis of the band structures and density of states, and the mechanical properties were studied through the calculus of the elastic constants: C11, C33, C44, C12, and C13. The results show that the maximum of the valence band and the minimum of the conduction band are both located at the Γ point, indicating that GaN is a direct band gap semiconductor. The following constants were obtained for B3LYP and B3PW (in brackets): C11 = 366.9 [372.4], C33 = 390.9 [393.4], C44 = 99.1 [96.9], C12 = 143.6 [155.2], and C13 = 107.6 [121.4].

On developing efficient applications using conservative distributed simulation paradigm

This paper aims to present, using a set of guidelines, how to apply the conservative distributed simulation paradigm (CMB protocol) to develop efficient applications. Using these guidelines, even a user with little experience on distributed simulation and computer architecture can have good performance on distributed simulations using conservative synchronization protocols for parallel processes.The set of guidelines is focus on a specific application domain, the performance evaluation of computer systems, considering models with coarse granularity and few logical processes and running over two platforms: parallel (high performance communication environment) and distributed (low performance communication environment).

Numerical simulation of magnetic field enhanced plasma immersion ion implantation

The behavior of plasma and sheath characteristics under the action of an applied magnetic field is important in many applications including plasma probes and material processing. Plasma immersion ion implantation (PIII) has been developed as a fast and efficient surface modification technique of complex shaped three-dimensional objects. The PIII process relies on the acceleration of ions across a high-voltage plasma sheath that develops around the target. Recent studies have shown that the sheath dynamics is significantly affected by an external magnetic field. In this work we describe a two-dimensional computer simulation of magnetic field enhanced plasma immersion implantation system. Negative bias voltage is applied to a cylindrical target located on the axis of a grounded cylindrical vacuum chamber filled with uniform nitrogen plasma. An axial magnetic field is created by a solenoid installed inside the cylindrical target. The computer code employs the Monte Carlo method for collision of electrons and neutrals in the plasma and a particle-in-cell (PIC) algorithm for simulating the movement of charged particles in the electromagnetic field. Secondary electron emission from the target subjected to ion bombardment is also included. It is found that a high-density plasma region is formed around the cylindrical target due to the intense background gas ionization by the magnetized electrons drifting in the crossed ExB fields. An increase of implantation current density in front of high density plasma region is observed. (C) 2007 Elsevier B.V. All rights reserved.

A planar flexible robotic manipulator

Presents the dynamic modelling of a flexible robotic manipulator with two flexible links and two revolute joints, which rotates in the horizontal plane. The dynamic equations are derived using the Newton-Euler formulation and the finite element method, based on elementary beam theory, which is used to discretize the displacements such that the small motion is represented in terms of nodal displacements. Computer simulation results are presented to illustrate this study. The dynamic model becomes necessary for use in future design and control applications.

New approach to ideal inductors stored energy nature

Nonlinear load compensation required the definition of new concepts of electric power. With basis on these new concepts the nature of the stored energy stored in ideal inductors is theoreticaly characterized in this work. Computer simulation and theory agree when applied to an isolated alternator.

Thermodynamics of a Peyrard-Bishop One-Dimensional Lattice with On-site Hump Potential

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Propriedades eletrônicas, estruturais e constantes elásticas do ZnO

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Jogo da Minoria: um modelo baseado em agentes aplicado ao mercado financeiro

Nos últimos anos houve uma contribuição significativa dos físicos para a construção de um tipo de modelo baseado em agentes que busca reproduzir, em simulação computacional, o comportamento do mercado financeiro. Esse modelo, chamado Jogo da Minoria consiste de um grupo de agentes que vão ao mercado comprar ou vender ativos. Eles tomam decisões com base em estratégias e, por meio delas, os agentes estabelecem um intrincado jogo de competição e coordenação pela distribuição da riqueza. O modelo tem demonstrado resultados bastante ricos e surpreendentes, tanto na dinâmica do sistema como na capacidade de reproduzir características estatísticas e comportamentais do mercado financeiro. Neste artigo, são apresentadas a estrutura e a dinâmica do Jogo da Minoria, bem como as contribuições recentes relacionadas ao Jogo da Minoria denominado de Grande Canônico, que é um modelo mais bem ajustado às características do mercado financeiro e reproduz as regularidades estatísticas do preço dos ativos chamadas fatos estilizados.

Numerical simulation of magnetic-field-enhanced plasma immersion ion implantation in cylindrical geometry

Recent studies have demonstrated that the sheath dynamics in plasma immersion ion implantation (PIII) is significantly affected by an external magnetic field. In this paper, a two-dimensional computer simulation of a magnetic-field-enhanced PHI system is described. Negative bias voltage is applied to a cylindrical target located on the axis of a grounded vacuum chamber filled with uniform molecular nitrogen plasma. A static magnetic field is created by a small coil installed inside the target holder. The vacuum chamber is filled with background nitrogen gas to form a plasma in which collisions of electrons and neutrals are simulated by the Monte Carlo algorithm. It is found that a high-density plasma is formed around the target due to the intense background gas ionization by the magnetized electrons drifting in the crossed E x B fields. The effect of the magnetic field intensity, the target bias, and the gas pressure on the sheath dynamics and implantation current of the PHI system is investigated.

Thermal diffusivity analysis of doped poly(methyl-methacrylate) with electron donor and acceptor molecules

A computer-assisted method for analysing photoacoustic spectra has been developed in the Windows(TM) environment with the use of an easy graphical interface, the computer simulation was carried out with the aim of using the entire expression of the Rosencwaig-Gersho theory, thus permitting multiple applications. The simulation was applied to a system that mimics the electron transfer process in which the concentration of octaethylporphin donor molecules was constant whereas the concentration of duroquinone and 2,3-dichloro-5,6-dicyano-1, l-benzoquinone acceptor molecules varied. The increment of the acceptor concentration influenced the photoacoustic amplitude and phase signals. In the phase signal a significant shift to smaller values was observed, denoting a faster heat generation. The analysis of the photoacoustic signal enabled the determination of the thermal diffusivity, the result obtained through the simulation was about (7 +/- 1) x 10(-7) m(2) s(-1) indicating that changes in the photoacoustic phase signals were due to the electron transfer process rather than changes in the thermal properties of the sample.

Modelling of the influence of the layer pollution thickness in high voltage polluted insulators

An experimental model and a mathematical model with the introduction of a ramp in the channel of Obenaus model are presented. The aim is to present a better reproduction of the real layer pollution deposited on the HV insulators. This better reproduction is obtained from two types of thickness variation: the introduction of a ramp (soft variation) and the introduction of a step (sudden variation). The computational simulations and the experimental data suggest that the introduction of the ramp is the better reproduction of the layer pollution. The ramp approximates to the real layer pollution more than the step.

Electric power systems transient stability analysis by neural networks

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

On optimizing micropower MOS regulated cascode circuits on switched current techniques

Trade-off between settling time and micropower consumption in MOS regulated cascode current sources as building parts in high-accuracy, current-switching D/A converters is analyzed. The regulation-loop frequency characteristic is obtained and difficulties to impose a dominant-pole condition to the resulting 2nd-order system are discussed. Raising pole frequencies while meeting consumption requirements is basically limited by parasitic capacitances. An alternative is found by imposing a twin-pole system in which design constraints are somewhat relaxed and settling slightly faster. Relationships between pole frequencies, transistor geometry and bias are established. Simulated waveforms obtained with PSpice of designed circuits following a voltage perturbation suggest a good agreement with theory. The proposed approach applied to the design of a micropower current-mode D/A converter improves its simulated settling performance.

Highly excited states for the helium atom in the hyperspherical adiabatic approach

The hyperspherical adiabatic approach is used to obtain the highly excited series 1sns 1S e and 1s(n + 1)p 1P o of the helium atom. The introduction of appropriate asymptotic conditions at large values of the hyperspherical radius results in a stable algorithm that allows the calculation of the full atomic spectrum with precision of a few parts per million. Comparison with the variational calculations available in the literature shows that the accuracy of the results improves with increasing principal quantum number. We present the energies up to n = 31 which is the typical value used in multiphoton excitation experiments.

Inverter-fed linear asynchronous machine

The behaviors of an arc-shaped stator induction machine (the sector-motor) and a disc-secondary linear induction motor are analyzed in this work for different values of the frequency. Variable frequency is produced by a voltage source controlled-current inverter which keeps constant the r.m.s. value of the phase current, also assuring a sinusoidal waveform. For the simulations of the machine developed thrust, an equivalent circuit is used. It is obtained through the application of the one-dimensional theory to the modeling. The circuit parameters take into account the end effects, always present is these kind of machines. The phase current waveforms are analyzed for their harmonic contents. Experimental measurements were carried out in laboratory and are presented with the simulations, for comparison.