Advanced numerical characterization of mono-crystalline copper with defects

Based on the embedded atom method (EAM) and molecular dynamics (MD) method, the mono-crystalline copper with different defects is investigated through tension and nanoindentation simulation. The single-crystal copper nanowire with surface defects is firstly studied through tension. For validation, the tension simulations for nanowire without defect are carried out under different temperatures and strain rates. The defects on nanowires are then systematically studied in considering different defects orientation distribution. It is found that the Young’s modulus is insensitive of surface defects and centro-plane defects. However, the yield strength and yield point show a significant decrease due to the different defects. Specially, the 〖45〗^° defect in surface and in (200) plane exerts the biggest influence to the yield strength, about 34.20% and 51.45% decrease are observed, respectively. Different defects are observed to serve as a dislocation source and different necking positions of the nanowires during tension are found. During nanoindentation simulation, dislocation is found nucleating below the contact area, but no obvious dislocation is generated around the nano-cavity. Comparing with the perfect substrate during nanoindentation, the substrate with nano-cavities emerged less dislocations, it is supposed that the nano-cavity absorbed part of the indent energy, and less plastic deformation happened in the defected substrate.

Advanced numerical characterization of silicon with defect by nanoindentation

Nano silicon is widely used as the essential element of complementary metal–oxide–semiconductor (CMOS) and solar cells. It is recognized that today, large portion of world economy is built on electronics products and related services. Due to the accessible fossil fuel running out quickly, there are increasing numbers of researches on the nano silicon solar cells. The further improvement of higher performance nano silicon components requires characterizing the material properties of nano silicon. Specially, when the manufacturing process scales down to the nano level, the advanced components become more and more sensitive to the various defects induced by the manufacturing process. It is known that defects in mono-crystalline silicon have significant influence on its properties under nanoindentation. However, the cost involved in the practical nanoindentation as well as the complexity of preparing the specimen with controlled defects slow down the further research on mechanical characterization of defected silicon by experiment. Therefore, in current study, the molecular dynamics (MD) simulations are employed to investigate the mono-crystalline silicon properties with different pre-existing defects, especially cavities, under nanoindentation. Parametric studies including specimen size and loading rate, are firstly conducted to optimize computational efficiency. The optimized testing parameters are utilized for all simulation in defects study. Based on the validated model, different pre-existing defects are introduced to the silicon substrate, and then a group of nanoindentation simulations of these defected substrates are carried out. The simulation results are carefully investigated and compared with the perfect Silicon substrate which used as benchmark. It is found that pre-existing cavities in the silicon substrate obviously influence the mechanical properties. Furthermore, pre-existing cavities can absorb part of the strain energy during loading, and then release during unloading, which possibly causes less plastic deformation to the substrate. However, when the pre-existing cavities is close enough to the deformation zone or big enough to exceed the bearable stress of the crystal structure around the spherical cavity, the larger plastic deformation occurs which leads the collapse of the structure. Meanwhile, the influence exerted on the mechanical properties of silicon substrate depends on the location and size of the cavity. Substrate with larger cavity size or closer cavity position to the top surface, usually exhibits larger reduction on Young’s modulus and hardness.

Numerical Characterization of Nanowires

In this chapter, we will present a contemporary review of the hitherto numerical characterization of nanowires (NWs). The bulk of the research reported in the literatures concern metallic NWs including Al, Cu, Au, Ag, Ni, and their alloys NWs. Research has also been reported for the investigation of some nonmetallic NWs, such as ZnO, GaN, SiC, SiO2. A plenty of researches have been conducted regarding the numerical investigation of NWs. Issues analyzed include structural changes under different loading situations, the formation and propagation of dislocations, and the effect of the magnitude of applied loading on deformation mechanics. Efforts have also been made to correlate simulation results with experimental measurements. However, direct comparisons are difficult since most simulations are carried out under conditions of extremely high strain/loading rates and small simulation samples due to computational limitations. Despite of the immense numerical studies of NWs, a significant work still lies ahead in terms of problem formulation, interpretation of results, identification and delineation of deformation mechanisms, and constitutive characterization of behavior. In this chapter, we present an introduction of the commonly adopted experimental and numerical approaches in studies of the deformation of NWs in Section 1. An overview of findings concerning perfect NWs under different loading situations, such as tension, compression, torsion, and bending are presented in Section 2. In Section 3, we will detail some recent results from the authors’ own work with an emphasis on the study of influences from different pre-existing defect on NWs. Some thoughts on future directions of the computational mechanics of NWs together with Conclusions will be given in the last section.

Numerical characterization of the mechanical properties of metal nanowires

Nanowires (NWs) have attracted appealing and broad application owing to their remarkable mechanical, optical, electrical, thermal and other properties. To unlock the revolutionary characteristics of NWs, a considerable body of experimental and theoretical work has been conducted. However, due to the extremely small dimensions of NWs, the application and manipulation of the in situ experiments involve inherent complexities and huge challenges. For the same reason, the presence of defects appears as one of the most dominant factors in determining their properties. Hence, based on the experiments' deficiency and the necessity of investigating different defects' influence, the numerical simulation or modelling becomes increasingly important in the area of characterizing the properties of NWs. It has been noted that, despite the number of numerical studies of NWs, significant work still lies ahead in terms of problem formulation, interpretation of results, identification and delineation of deformation mechanisms, and constitutive characterization of behaviour. Therefore, the primary aim of this study was to characterize both perfect and defected metal NWs. Large-scale molecular dynamics (MD) simulations were utilized to assess the mechanical properties and deformation mechanisms of different NWs under diverse loading conditions including tension, compression, bending, vibration and torsion. The target samples include different FCC metal NWs (e.g., Cu, Ag, Au NWs), which were either in a perfect crystal structure or constructed with different defects (e.g. pre-existing surface/internal defects, grain/twin boundaries). It has been found from the tensile deformation that Young's modulus was insensitive to different styles of pre-existing defects, whereas the yield strength showed considerable reduction. The deformation mechanisms were found to be greatly influenced by the presence of defects, i.e., different defects acted in the role of dislocation sources, and many affluent deformation mechanisms had been triggered. Similar conclusions were also obtained from the compressive deformation, i.e., Young's modulus was insensitive to different defects, but the critical stress showed evident reduction. Results from the bending deformation revealed that the current modified beam models with the considerations of surface effect, or both surface effect and axial extension effect were still experiencing certain inaccuracy, especially for the NW with ultra small cross-sectional size. Additionally, the flexural rigidity of the NW was found to be insensitive to different pre-existing defects, while the yield strength showed an evident decrease. For the resonance study, the first-order natural frequency of the NW with pre-existing surface defects was almost the same as that from the perfect NW, whereas a lower first-order natural frequency and a significantly degraded quality factor was observed for NWs with grain boundaries. Most importantly, the <110> FCC NWs were found to exhibit a novel beat phenomenon driven by a single actuation, which was resulted from the asymmetry in the lattice spacing in the (110) plane of the NW cross-section, and expected to exert crucial impacts on the in situ nanomechanical measurements. In particular, <110> Ag NWs with rhombic, truncated rhombic, and triangular cross-sections were found to naturally possess two first-mode natural frequencies, which were envisioned with applications in NEMS that could operate in a non-planar regime. The torsion results revealed that the torsional rigidity of the NW was insensitive to the presence of pre-existing defects and twin boundaries, but received evident reduction due to grain boundaries. Meanwhile, the critical angle decreased considerably for defected NWs. This study has provided a comprehensive and deep investigation on the mechanical properties and deformation mechanisms of perfect and defected NWs, which will greatly extend and enhance the existing knowledge and understanding of the properties/performance of NWs, and eventually benefit the realization of their full potential applications. All delineated MD models and theoretical analysis techniques that were established for the target NWs in this research are also applicable to future studies on other kinds of NWs. It has been suggested that MD simulation is an effective and excellent tool, not only for the characterization of the properties of NWs, but also for the prediction of novel or unexpected properties.

Numerical characterization of particle dispersion in the turbulent recirculation zones of sudden expansion pipe flows

The dispersion of solid particles in the turbulent recirculation zones of sudden expansion pipes can be characterized by different Stokes numbers and mean drift parameter and its study is important because this kind of flows appears in many technological applications.

Comparison for DNA primary sequence

In this article, two schemes are suggested based on three exons of beta-globin gene belonging to 10 species for comparison of DNA primary sequences. At first, the positions of four nucleic acid bases were extracted, and then based on the information, as the numerical characterization of DNA sequences, the sequence invariants were derived. Sequences comparisons of 10 species selected in this work by using these invariants were performed. The results, especially with scheme 2, are quite satisfactory.

A novel invariant and sequence comparison for DNA

We consider numerical characterization of DNA primary sequence based on the positions of bases (a, t, c, g) and the pairs of bases X, Y in DNA (X, Y=a, t, c, g). This leads to a representation of DNA by a numerical sequence. Then, we extract a novel invariant (molecular connectivity index) from the derived numerical sequences. The suitable invariant can offer a characterization of DNA primary sequence. Finally, we provide an illustration of its utility by making a comparison between ten DNA sequences belonging to beta-globin gene in different species. The evolutionary relationships of ten species we have revealed in this contribution accord with phylogenetic tree properly.

Dinâmica monetária eficiente sob encontros aleatórios: uma classe de métodos numéricos que exploram concavidade

A dificuldade em se caracterizar alocações ou equilíbrios não estacionários é uma das principais explicações para a utilização de conceitos e hipóteses que trivializam a dinâmica da economia. Tal dificuldade é especialmente crítica em Teoria Monetária, em que a dimensionalidade do problema é alta mesmo para modelos muito simples. Neste contexto, o presente trabalho relata a estratégia computacional de implementação do método recursivo proposto por Monteiro e Cavalcanti (2006), o qual permite calcular a sequência ótima (possivelmente não estacionária) de distribuições de moeda em uma extensão do modelo proposto por Kiyotaki e Wright (1989). Três aspectos deste cálculo são enfatizados: (i) a implementação computacional do problema do planejador envolve a escolha de variáveis contínuas e discretas que maximizem uma função não linear e satisfaçam restrições não lineares; (ii) a função objetivo deste problema não é côncava e as restrições não são convexas; e (iii) o conjunto de escolhas admissíveis não é conhecido a priori. O objetivo é documentar as dificuldades envolvidas, as soluções propostas e os métodos e recursos disponíveis para a implementação numérica da caracterização da dinâmica monetária eficiente sob a hipótese de encontros aleatórios.

Caracterização numérica de antenas para aplicações RFID utilizando o método das ondas - WCIP

In recent years, the radio frequency identification technology (RFID) has gained great interest both industrial communities as scientific communities. Its ability to locate and monitor objects, animals and persons with active or passive tags allows easy development, with good cost-benefice and still presents undeniable benefits in applications ranging from logistics to healthcare, robotics, security, among others. Within this aspect what else comes excelling are RFID tags and the antennas used in RFID readers. Most tags have antennas omnidirectional and are usually manufactured as dipoles modified printed. The primary purpose of a project of antenna for tag is to achieve the required input impedance to perform a good marriage impedance with the load impedance of the chip. Already the objective principal in project of antennas for readers is to achieve reduced sizes and structures with good data transmission capacity. This work brings the numerical characterization of antennas for RFID applications, being these divided into tags RFID and antennas for RFID readers. Three tags RFID and two antennas for RFID readers, found in literature, are analyzed. The analysis of these structures is made using the Method of Waves - WCIP. Initial results found in the literature are compared with those obtained through simulations in WCIP with objective to show that the Method of Waves is able to analyze such structures. To illustrate the results obtained in simulations is presented the behavior of electric and magnetic fields. It also performed a literature review on the characteristics and principles of RFID technology. Suggestions for continuity to this work are presented

Inestabilidad de pórticos planos metálicos de edificación con inclusión de la flexibilidad de las uniones y elementos no prismáticos : un enfoque para la optimización

En esta tesis se aborda el problema de la modelización, análisis y optimización de pórticos metálicos planos de edificación frente a los estados límites último y de servicio. El objetivo general es presentar una técnica secuencial ordenada de optimización discreta para obtener el coste mínimo de pórticos metálicos planos de edificación, teniendo en cuenta las especificaciones del EC-3, incorporando las uniones semirrígidas y elementos no prismáticos en el proceso de diseño. Asimismo se persigue valorar su grado de influencia sobre el diseño final. El horizonte es extraer conclusiones prácticas que puedan ser de utilidad y aplicación simple para el proyecto de estructuras metálicas. La cantidad de publicaciones técnicas y científicas sobre la respuesta estructural de entramados metálicos es inmensa; por ello se ha hecho un esfuerzo intenso en recopilar el estado actual del conocimiento, sobre las líneas y necesidades actuales de investigación. Se ha recabado información sobre los métodos modernos de cálculo y diseño, sobre los factores que influyen sobre la respuesta estructural, sobre técnicas de modelización y de optimización, al amparo de las indicaciones que algunas normativas actuales ofrecen sobre el tema. En esta tesis se ha desarrollado un procedimiento de modelización apoyado en el método de los elementos finitos implementado en el entorno MatLab; se han incluido aspectos claves tales como el comportamiento de segundo orden, la comprobación ante inestabilidad y la búsqueda del óptimo del coste de la estructura frente a estados límites, teniendo en cuenta las especificaciones del EC-3. También se ha modelizado la flexibilidad de las uniones y se ha analizado su influencia en la respuesta de la estructura y en el peso y coste final de la misma. Se han ejecutado algunos ejemplos de aplicación y se ha contrastado la validez del modelo con resultados de algunas estructuras ya analizadas en referencias técnicas conocidas. Se han extraído conclusiones sobre el proceso de modelización y de análisis, sobre la repercusión de la flexibilidad de las uniones en la respuesta de la estructura. El propósito es extraer conclusiones útiles para la etapa de proyecto. Una de las principales aportaciones del trabajo en su enfoque de optimización es la incorporación de una formulación de elementos no prismáticos con uniones semirrígidas en sus extremos. Se ha deducido una matriz de rigidez elástica para dichos elementos. Se ha comprobado su validez para abordar el análisis no lineal; para ello se han comparado los resultados con otros obtenidos tras aplicar otra matriz deducida analíticamente existente en la literatura y también mediante el software comercial SAP2000. Otra de las aportaciones de esta tesis es el desarrollo de un método de optimización del coste de pórticos metálicos planos de edificación en el que se tienen en cuenta aspectos tales como las imperfecciones, la posibilidad de incorporar elementos no prismáticos y la caracterización de las uniones semirrígidas, valorando la influencia de su flexibilidad sobre la respuesta de la estructura. Así, se han realizado estudios paramétricos para valorar la sensibilidad y estabilidad de las soluciones obtenidas, así como rangos de validez de las conclusiones obtenidas. This thesis deals with the problems of modelling, analysis and optimization of plane steel frames with regard to ultimate and serviceability limit states. The objective of this work is to present an organized sequential technique of discrete optimization for achieving the minimum cost of plane steel frames, taking into consideration the EC-3 specifications as well as including effects of the semi-rigid joints and non-prismatic elements in the design process. Likewise, an estimate of their influence on the final design is an aim of this work. The final objective is to draw practical conclusions which can be handful and easily applicable for a steel-structure project. An enormous amount of technical and scientific publications regarding steel frames is currently available, thus making the achievement of a comprehensive and updated knowledge a considerably hard task. In this work, a large variety of information has been gathered and classified, especially that related to current research lines and needs. Thus, the literature collected encompasses references related to state-of-the-art design methods, factors influencing the structural response, modelling and optimization techniques, as well as calculation and updated guidelines of some steel Design Codes about the subject. In this work a modelling procedure based on the finite element implemented within the MatLab programming environment has been performed. Several keys aspects have been included, such as second order behaviour, the safety assessment against structural instability and the search for an optimal cost considering the limit states according to EC-3 specifications. The flexibility of joints has been taken into account in the procedure hereby presented; its effects on the structural response, on the optimum weight and on the final cost have also been analysed. In order to confirm the validity and adequacy of this procedure, some application examples have been carried out. The results obtained were compared with those available from other authors. Several conclusions about the procedure that comprises modelling, analysis and design stages, as well as the effect of the flexibility of connections on the structural response have been drawn. The purpose is to point out some guidelines for the early stages of a project. One of the contributions of this thesis is an attempt for optimizing plane steel frames in which both non-prismatic beam-column-type elements and semi-rigid connections have been considered. Thus, an elastic stiffness matrix has been derived. Its validity has been tested through comparing its accuracy with other analytically-obtained matrices available in the literature, and with results obtained by the commercial software SAP2000. Another achievement of this work is the development of a method for cost optimization of plane steel building frames in which some relevant aspects have been taken in consideration. These encompass geometric imperfections, non-prismatic beam elements and the numerical characterization of semi-rigid connections, evaluating the effect of its flexibility on the structural response. Hence, some parametric analyses have been performed in order to assess the sensitivity, the stability of the outcomes and their range of applicability as well.

Analysis of transient eddy currents in MRI using a cylindrical FDTD method

Most magnetic resonance imaging (MRI) spatial encoding techniques employ low-frequency pulsed magnetic field gradients that undesirably induce multiexponentially decaying eddy currents in nearby conducting structures of the MRI system. The eddy currents degrade the switching performance of the gradient system, distort the MRI image, and introduce thermal loads in the cryostat vessel and superconducting MRI components. Heating of superconducting magnets due to induced eddy currents is particularly problematic as it offsets the superconducting operating point, which can cause a system quench. A numerical characterization of transient eddy current effects is vital for their compensation/control and further advancement of the MRI technology as a whole. However, transient eddy current calculations are particularly computationally intensive. In large-scale problems, such as gradient switching in MRI, conventional finite-element method (FEM)-based routines impose very large computational loads during generation/solving of the system equations. Therefore, other computational alternatives need to be explored. This paper outlines a three-dimensional finite-difference time-domain (FDTD) method in cylindrical coordinates for the modeling of low-frequency transient eddy currents in MRI, as an extension to the recently proposed time-harmonic scheme. The weakly coupled Maxwell's equations are adapted to the low-frequency regime by downscaling the speed of light constant, which permits the use of larger FDTD time steps while maintaining the validity of the Courant-Friedrich-Levy stability condition. The principal hypothesis of this work is that the modified FDTD routine can be employed to analyze pulsed-gradient-induced, transient eddy currents in superconducting MRI system models. The hypothesis is supported through a verification of the numerical scheme on a canonical problem and by analyzing undesired temporal eddy current effects such as the B-0-shift caused by actively shielded symmetric/asymmetric transverse x-gradient head and unshielded z-gradient whole-body coils operating in proximity to a superconducting MRI magnet.

Dielectric constant characterization using a numerical method for the microstrip ring resonator

A new method of dielectric-constant measurement is developed. The dielectric constant epsilon(r) RF/microwave substrate is extracted by combining the microstrip ring resonator measurement with Ansoft HFSS electromagnetic simulation software. The developed method has two advantages: (i) characterization of dielectric constant versus multiple frequency points, and (ii) compatibility with electronics design automation (EDA) software tools. This characterization method can reduce the design cycle of microwave circuits and devices. (C) 2004 Wiley Periodicals, Inc.

Cluster identification and characterization in the riser of a circulating fluidized bed from numerical simulation results

A methodology of identification and characterization of coherent structures mostly known as clusters is applied to hydrodynamic results of numerical simulation generated for the riser of a circulating fluidized bed. The numerical simulation is performed using the MICEFLOW code, which includes the two-fluids IIT's hydrodynamic model B. The methodology for cluster characterization that is used is based in the determination of four characteristics, related to average life time, average volumetric fraction of solid, existing time fraction and frequency of occurrence. The identification of clusters is performed by applying a criterion related to the time average value of the volumetric solid fraction. A qualitative rather than quantitative analysis is performed mainly owing to the unavailability of operational data used in the considered experiments. Concerning qualitative analysis, the simulation results are in good agreement with literature. Some quantitative comparisons between predictions and experiment were also presented to emphasize the capability of the modeling procedure regarding the analysis of macroscopic scale coherent structures. (c) 2007 Elsevier B.V. All rights reserved.

Comparative analysis between experimental characterization results and numerical fdtd modeling of self-assembled photonic crystals

This paper presents a comparative analysis between the experimental characterization and the numerical simulation results for a three-dimensional FCC photonic crystal (PhC) based on a self-assembly synthesis of monodispersive latex spheres. Specifically, experimental optical characterization, by means of reflectance measurements under variable angles over the lattice plane family [1,1, 1], are compared to theoretical calculations based on the Finite Di®erence Time Domain (FDTD) method, in order to investigate the correlation between theoretical predictions and experimental data. The goal is to highlight the influence of crystal defects on the achieved performance.