Propriedades ópticas, magnéticas e elásticas de duas liomesofases nemáticas tipo I (decilsulfato de sódio/água/ n-decanol e laurato de potássio/água/cloreto de potássio) e urna tipo II (decilsulfato de sódio/água/n-decanol /sulfato de sódio) são estudadas. Nas investigações de tais propriedades as medidas realizadas e instrumentação/meios utilizados foram os seguintes: medidas de sinais ópticos, texturas e temperaturas de transições de fases foram obtidas com auxilio de um microscópio petrográfico com temperatura controlada na platina; medidas de índices de refração e birrefringências obtiveram- se com adaptações do refratômetro de Pulfrich; medidas de susceptibilidades diamagnéticas direcionais foram realizadas com adaptações ao magnetômetro de amostra vibrante; medidas de constantes elásticas foram obtidas com auxilio de uma montagem especial. São realizados cálculos para as susceptibilidades diamagnéticas direcionais e respectivas anisotropias moleculares para alcanos, álcoois e anfifilicos de interesse em liornesofases . Da comparação entre as anisotropias moleculares calculadas e as medidas em liomesofases correspondentes, infere-se que o ordenamento molecular de anfifilicos, nas mesofases, deve ser alto. O método de Kirkwood, que permite correlacionar polarizabilidade elétrica com a susceptibilidade diamagnética molecular média em substâncias puras, é estendido e adaptado a misturas complexas, criando assim urna promissora perspectiva de correlação entre as medidas ópticas e magnéticas em liomesofases. Evidências experimentais diretas, da aplicabilidade da teoria do continuo para termo trópicos às liomesofases, são apresentadas. / The optical, magnetic and elastic properties of three nematic lyomesophases are studied. Two are type I (Na decyl sulfate/ water/n- decanol and K laurate/water/K chloride) and one type II (Na decyl sulfate/water/n- decano l/Na sulfate). To measure these properties we used the following equipment : texture and optical sign were observed by optical microscopy with temperature controlled, hot and cold, stages; refractive indices were measured in an adapted Pulfrich refratometer; the individual elements of the diamagnetic susceptibility tensor were measured with a vibrating sample magnetometer; the elastic constants were measured using the Frederikzs transition in a special experimental set-up. Starting from the concept of localized magnetic susceptibilities, molecular anisotropies were calculated for saturated hydrocarbons , alcohols and amphiphilic compounds, which are of interest for lyomesophases. Comparing these results with the experimentally measured anisotropies of the lyomesophases it is possible to conclude that a high degree of molecular order is present in the nematic amphiphilic systems. The Kirkwood method is extended and adapted for complex mixtures. The use of this method opens new perspectives for exploring the correlation between the molecular polarizability and the mean diamagnetic susceptibility.

Les dépôts effectués sur substrats de silicium sont très courants notamment dans le domaine de la microélectronique. Les propriétés physiques recherchées pour ce type de structures dépendent fortement de celles de la couche. Il apparaît donc essentiel de connaître les paramètres élastiques ainsi que l’épaisseur des films considérés. De plus, la détection de certains défauts concernant la couche est souvent recherchée. L’objectif de ce travail a été de contribuer à la caractérisation de structures du type couche sur substrat. Pour cela, les ultrasons-lasers présentent de nombreux avantages puisqu’ils autorisent entre autres leur contrôle non destructif sans contact. Les ondes acoustiques de surface dans une gamme de fréquence s’étendant jusqu’à 45 MHz ont été utilisées. Nous avons développé différents modèles analytiques et les résultats expérimentaux ont aussi été comparés à certaines simulations par éléments finis. Plus particulièrement, nous avons montré qu’il était possible d’obtenir l’ensemble des paramètres élastiques du substrat et de la couche ainsi que l’épaisseur de cette dernière. Par ailleurs, nous nous sommes aussi intéressés à la détection de certains défauts en régime impulsionnel mais aussi quasi-monochromatique. Des résultats originaux concernant l’effet d’une absence de couche de forme déterminée sur le premier mode de Rayleigh ou bien encore de problèmes d’adhésion ont été présentés. Sur ce dernier point, une méthode innovante permettant de distinguer un fort niveau d’adhésion d’un faible a aussi été introduite. / Thin films deposited on silicon substrates are very common especially in microelectronic applications. The physical properties expected for these types of structures depend on the properties of the layer. Therefore, it is essential to know elastic parameters and thickness of the films considered. Furthermore, some layer defects detection is often required. The aim of this work was to contribute to the characterization of structures composed of a single layer deposited on a substrate. For this, laser ultrasonics offers many advantages since it is nondestructive and non-contact method. Surface acoustic waves excited in a frequency range up to 45 MHz are used. Analytical models have been developed and experimental results have also been compared with some finite element simulations. More specifically, we have shown that it was possible to obtain the thickness of the layer and all elastic parameters of both substrate and layer. In addition, we have been interested in the detection of various defects with a broadband and quasi-monochromatic excitation. Original results concerning the effect of a lack of layer with a specific geometry on the first Rayleigh mode or even adhesion problems were presented. Concerning this last point, an innovative method to tell difference between high and low adhesion was introduced.

The complete and accurate thermodynamic and kinetic description of any systemis crucialfor understanding and predicting its properties. A particular interest is in systemsthat are used for some practical applications and have to be constantly improved usingmodification of their composition and structure. This task can be quite accuratelysolved at a fundamental level by density functional theory methods. Thesemethods areapplied to two practically important systems Fe-Cr and TiC-ZrC.The elastic properties of pure iron and substitutionally disordered Fe-Cr alloy are investigatedas a function of temperature and concentration using first-principles electronicstructurecalculations by the exact muffin-tin orbitals method. The temperature effectson the elastic properties are included via the electronic, magnetic, and lattice expansioncontributions. It is shown that the degree of magnetic order in both pure iron andFe90Cr10 alloy mainly determines the dramatic change of the elastic anisotropy of thesematerials at elevated temperatures. A peculiarity in the concentration dependence ofthe elastic constants in Fe-rich alloys is demonstrated and related to a change in theFermi surface topology.A thermodynamic model for the magnetic alloys is developed from first principles andapplied to the calculation of bcc Fe-Cr phase diagram. Various contributions to the freeenergy (magnetic, electronic, and phonon) are estimated and included in the model. Inparticular, it is found that magnetic short range order effects are important just abovethe Curie temperature. The model is applied for calculating phase equilibria in disorderedbcc Fe-Cr alloys. Model calculations reproduce a feature known as a Nishizawahorn for the Fe-rich high-temperature part of the phase diagram.The investigation of the TiC-ZrC system includes a detailed study of the defect formationenergies and migration barriers of point defects and defect complexes involvedin the diffusion process. It is found, using ab initio atomistic simulations of vacancymediateddiffusion processes in TiC and ZrC, that a special self-diffusion mechanism isoperative for metal atom diffusion in sub-stoichiometric carbides. It involves a noveltype of a stable point defect, a metal vacancy ”dressed” in a shell of carbon vacancies.It is shown that this vacancy cluster is strongly bound and can propagate through thelattice without dissociating. / <p>QC 20120604</p> / HERO-M

Interrogating metals with ultrasonic waves can be used to evaluate their microstructural and mechanical properties. These techniques analyze ultrasonic wave features in order to make inferences on the medium of interest. Current research is being conducted to determine higher order elastic properties and characterize material degradation of 7075-T651 aluminum with ultrasonics. This thesis topic will use acoustoelasticity, the stress dependency of acoustic velocity, to accomplish these goals. Acoustoelasticity is a manifestation of the inherent nonlinearity in the interatomic binding energy, which appears mathematically as higher order elastic terms in the stress strain constitutive relation. The acoustoelasticity will be determined for longitudinal and shear waves propagating through a sample under uni-axial stress. Experimentally, specific techniques and tooling will be designed to insure accurate measurements of acoustic wave velocity as a function of stress. Using acoustoelasticity the third order elastic constants of 7075-T651 aluminum will be determined. Further, Al samples will be fatigue damaged and acoustoelasticity and third order elastic constants will be mapped versus damage. Literature will be used to verify measured values of acoustoelasticity as well as provide theoretical models for acoustoelastic dependence on damage.

This study investigates wave propagation in an elastic half-space with quadratic nonlinearity due to a line load on the surface. The consideration of this problem is one of the well known Lamb problems. Even since Lamb's original solution, numerous investigators have obtained solutions to many different variants of the Lamb problem. However, most of the solutions existing in the current literature are limited to wave propagation in a linear elastic half-space. In this work, the Lamb problem in an elastic half-space with quadratic nonlinearity is considered. For this, the problem is first formulated as a hyperbolic system of conservation laws, which is then solved numerically using a semi-discrete central scheme. The numerical method is implemented using the package CentPack. The accuracy of the numerical method is first studied by comparing the numerical solution with the analytical solution for a half-space with linear response (the original Lamb's problem). The numerical results for the half-space with quadratic nonlinearity are than studied using signal-processing tools such as the fast Fourier transform (FFT) in order to analyze and interpret any nonlinear effects. This in particular gives the possibility to evaluate the excitation of higher order harmonics whose amplitude is used to infer material properties. To quantify and compare the nonlinearity of different materials, two parameters are introduced; these parameters are similar to the acoustical nonlinearity parameter for plane waves.

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Este trabalho apresenta duas técnicas de ensaios não-destrutivos por ultra-som realizados em um tanque com água para determinar as constantes elásticas de materiais compostos de fibra de vidro/epóxi. A primeira técnica é a transmissão direta utilizando um par de transdutores. A segunda é a técnica de pulso-eco, utilizando um único transdutor. A água do tanque atua como um acoplante para transferir a energia mecânica do transdutor para a amostra. Como o transdutor não fica em contato direto com a amostra, pode-se garantir um acoplamento constante. O sistema de medição dota de um dispositivo que permite medir a velocidade da onda elástica sob diferentes ângulos de incidência, através da rotação manual da amostra. Devido ao fenômeno de conversão de modos com incidência oblíqua na interface amostra-água, ensaios por ultra-som em tanques com água fornecem as informações necessárias para o cálculo das constantes elásticas em amostras de materiais anisotrópicos, numa dada direção, a partir das medições das velocidades longitudinal e de cisalhamento. Numa dada direção de propagação em um meio anisotrópico, existem três ondas elásticas distintas: uma longitudinal e duas de cisalhamento. Se as constantes elásticas do material são conhecidas, é possível obter as três velocidades em uma dada direção bastando resolver a equação de Christoffel. Invertendo a equação de Christoffel, obtém-se as constantes elásticas a partir das velocidades medidas em uma dada direção. Os experimentos são realizados com amostras de fibra de vidro/epóxi unidirecionais e bidirecionais, utilizando transdutores com freqüências de 0,5 MHz, 1 MHz e 2,25 MHz. Os resultados experimentais obtidos utilizando ambas as técnicas são comparados com um modelo denominado “Regra das Misturas” e com resultados da literatura. / In this work, two ultrasonic non destructive techniques were implemented in a water tank and used to determine the elastic constants of glass-epoxy composites samples. The first is the through-transmission technique implemented with a pair of ultrasonic transducers. The second is the back-reflection technique that uses a single transducer in pulse-eco mode. The water acts as a couplant and transfers the mechanical energy from the transducer to the sample. As the transducer is not in direct contact with the sample, we can guarantee a good coupling with the immersion technique. With the system device, it is possible to measure the velocities of the elastic waves in different angles by manually rotating the sample. Due to wave mode conversion phenomenon at the sample-water interface with oblique incidence, ultrasonic immersion testing provides information to calculate the elastic constants of the specimen by measuring longitudinal and shear wave speeds. There are three different modes of waves, one longitudinal and two shear waves, for any given direction of propagation in an anisotropic medium. If the elastic constants of a medium are known, it is possible to obtain the three wave speeds in particular propagations directions by solving the Christoffel equation. Inverting the Christoffel equation, it is possible to obtain the elastic constants from the measured wave speed in several specific directions of the anisotropic material. Measurements were carried out on unidirectional and bidirectional glass-epoxy composite samples, using transducers with central frequency of 0.5 MHz, 1 MHz, and 2.25 MHz. The experimental results obtained with both techniques are compared with a model denominated “Rule of Mixture” estimation and with the literature.

<p dir="ltr">Electronic structure calculations, specifically plane wave Density functional theory (DFT) in conjunction with data science resources on the nanoHUB platform, are a powerful tool for the study of materials at extreme conditions. nanoHUB’s resources for FAIR (Findable, Accessible, Interoperable and Reproducible) data and workflows accelerate research and sharing of results. With these combined resources we studied the high-pressure properties and stability of various ceramic materials, such as the polytypes of silicon carbides (SiC).</p><p dir="ltr">Silicon carbides are of interest for their exceptional mechanical strength, thermal stability and chemical resistance making them attractive for applications at extreme conditions. To understand the temperature- and pressure-induced phase transitions we studied the electronic structure, phonon dispersion and elastic constants of major synthesizable SiC polytypes as a function of pressure. In addition, we report on the elastic constants as a function of pressure for the main polymorphs. This DFT workflows are published online, not only enhances the reproducibility of findings, but can also accelerates the discovery and development of new material properties.</p>

In this thesis, quantum-mechanical calculations within density-functional theory on metallic systems are presented. The overarching goal has been to investigate effects of disorder. In particular, one of the properties investigated is the bindingenergy shifts for core electrons in binary alloys using different theoretical methods. These methods are compared with each other and with experimental results. One such method, the so-called Slater-Janak transition state method relies on the assumption that the single-particle eigenvalues within density-functional theory are linear functions of their respective occupation number. This assumption is investigated and it is found that while the eigenvalues to a first approximation show linear behavior, there are also nonlinearities which can influence the core-level binding energy shifts. Another area of investigation has been iron based alloys at pressures corresponding to those in the Earth’s inner core. This has been done for the hexagonal close packed and face entered cubic structures. The effects of alloying iron with magnesium and nickel on the equation of state as well on the elastic properties have been investigated. The calculations have shown that the hexagonal close packed structure in FeNi is more isotropic than the face-centered cubic structure, and that adding Mg to Fe has a large impact on the elastic properties. Finally, the effects of disorder due to thermal motion of the atoms have been investigated through ab-initio molecular dynamics simulations. Within the limits of this method and the setup, it is found that the face-centered cubic structure of molybdenum can be dynamically stabilized at high temperature, leading to a metastable structure, on the average. The dynamical stabilization of face-centered cubic molybdenum also rendered it possible to accurately calculate the lattice stability relative to the body-centered cubic phase. Inclusion of temperature effects for the lattice stability using ab-initio molecular dynamics simulations resolves the disagreement between ab-initio calculations and thermochemical methods.

Periodically perforated sheets(PS) are ubiquitous in nature as well as in engineered artifacts developed for aerospace, automotive, marine, nuclear and structural applications. PS are indispensable for saving weight and cost for aircraft; for enhancing safety and integrity of heat exchangers used in nuclear and thermal power stations. Ancient PS grills and lattice frames dating back to 1000 BC continue to inspire contemporary art and architecture, buildings and furniture. PS design and analysis, however, is a complex affair stemming from the inherent configurational anisotropy induced by periodicity. In addition, complex boundary conditions complicate the analysis. Unlike atoms in crystalline media, both shape and periodicity of perforations control this anisotropic nature. This thesis explores theoretical and numerical strategies for evaluating the effective anisotropic elastic moduli of PS. Following an experimental prelude for visualizing the PS stress field in a photoelastic sheet and a brief review of PS theory, this thesis proposes a novel theoretical numerical hybrid method for determining the Airy stress function constants. The proposed hybrid method can be exploited experimentally using automated vision based imaging technologies to measure the boundary displacements noninvasively. For determining the Airy constants periodic boundary conditions to the unit cell are applied, the displacement components around the PS hole boundary are obtained using FEM. Using these constants the PS stress field is reconstructed to assess the efficacy of the proposed hybrid method. It is observed that in general while the actual and the reconstructed stress fields agree reasonably well, more refined boundary data obtained either numerically or experimentally can enhance the accuracy further. The thesis then makes an extensive presentation of anisotropic moduli in a variety of PS designs configured on rectangular or square layouts. Conventional as well as some exotic patterns with cusps and satellite holes are examined, and the results are presented graphically to aid the designer. Finally, some special topics pertaining PS design and analysis are discussed to help overcome the inherent limitations of solutions based on applying periodic boundary conditions. In this vein, strategies for achieving a functionally graded PS are presented by altering the pitch and hole size. These strategies assume importance near boundaries as well as near concentrated forces inducing stress gradients. Other special topics include the applicability of tensor transformation rule to PS anisotropy. The effective bulk modulus which remains a scalar invariant is exploited to assess the validity of tensor transformation in a square PS. The rule of mixture widely used in homogenization of composite media is also discussed briefly. Thus, this thesis makes an attempt to demonstrate the power of blending micromechanics with experiments and FEM to aid in PS design and analysis.