No description available.

Nanofios são estruturas em forma de fio com diâmetros da ordem de nanômetros. Estas estruturas têm sido bastante estudadas ultimamente, pois prometem aplicações tecnológicas na área de eletrônica e sensores. Neste trabalho, foram estudados nanofios finos de oxido de magnésio (MgO) com diâmetros de até 2 nm, utilizando cálculos ab-initio baseados na Teoria do Funcional da Densidade com uma base de ondas planas. No total foram estudados 12 fios, com diferentes tamanhos e formas. Entre os resultados obtidos, leis de escala são propostas para relacionar as propriedades dos nanofios com o inverso de seus perímetros. Além disso, verificamos que o módulo de elasticidade (ou módulo de Young) dos nanofios é muito maior que o do material sólido. Também construímos um modelo que relaciona a estabilidade dos nanofios com o número de vizinhos de cada átomo. / Nanowires are structures in the shape of wires with diameters on the order of nanometers. These structures have been widely studied recently, as they are promising candidates for technological applications in electronic components and sensors. In this work, we have studied very thin magnesium oxide (MgO) nanowires with diameters below 2 nm through Density Functional Theory-based ab-initio calculations with a plane wave basis set. A total of 12 nanowires of different sizes and shapes was studied. Among the obtained results, we have described scaling laws that relate the nanowire properties to the inverse of the wire perimeter. Moreover, we have found that the nanowires elasticity modulus (or Young modulus) is much larger than that of the solid material. We have also built a model that relates the stability of these nanowires to the number of neighbors of each atom.

All procedures in the literature for decomposing symmetric second rank (stress) tensor and symmetric fourth rank (elastic constant) tensor are elaborated and compared which have many engineering and scientific applications for anisotropic materials. The decomposition methods for symmetric second rank tensors are orthonormal tensor basis method, complex variable representation and spectral method. For symmetric fourth rank (elastic constant) tensor, there are four mainly decomposition methods namely as, orthonormal tensor basis, irreducible, harmonic decomposition and spectral. Those are applied to anisotropic materials possessing various symmetry classes which are isotropic, cubic, transversely isotropic, tetragonal, trigonal and orthorhombic. For isotropic materials, an expression for the elastic constant tensor different than the traditionally known form is given. Some misprints found in the literature are corrected. For comparison purposes, numerical examples of each decomposition process are presented for the materials possessing different symmetry classes. Some applications of these decomposition methods are given. Besides, norm and norm ratio concepts are introduced to measure and compare the anisotropy degree for various materials with the same or di&curren / erent symmetries. For these materials,norm and norm ratios are calculated. It is suggested that the norm of a tensor may be used as a criterion for comparing the overall e&curren / ect of the properties of anisotropic materials and the norm ratios may be used as a criterion to represent the anisotropy degree of the properties of materials. Finally, comparison of all methods are done in order to determine similarities and differences between them. As a result of this comparison process, it is proposed that the spectral method is a non-linear decomposition method which yields non-linear orthogonal decomposed parts. For symmetric second rank and fourth rank tensors, this case is a significant innovation in decomposition procedures in the literature.

The Sutton Chen and quantum Sutton Chen potentials are used in molecular dynamics simulations to describe the structural, thermodynamical, and transport properties of Pd, Ni and their binary alloys in solid, liquid, and glass phases. Static properties including elastic constants, pair distribution function, static structure factor, and dynamical properties consisting of phonon dispersion relation, diffusion coefficient, and viscosity are computed at various temperatures. The melting temperatures for Pd-Ni system are obtained. The transferability of the potentials is tested by simulating the solid and liquid states. The eutectic concentration Pd0.45Ni0.55 is quenched at four different cooling rates. The system goes into glass formation at fast cooling rates, while it evolves to crystal at slow cooling rate. Comparison of calculated structural and dynamical properties with the available experiments and other calculations shows satisfactory consistency.

Nanofios são estruturas em forma de fio com diâmetros da ordem de nanômetros. Estas estruturas têm sido bastante estudadas ultimamente, pois prometem aplicações tecnológicas na área de eletrônica e sensores. Neste trabalho, foram estudados nanofios finos de oxido de magnésio (MgO) com diâmetros de até 2 nm, utilizando cálculos ab-initio baseados na Teoria do Funcional da Densidade com uma base de ondas planas. No total foram estudados 12 fios, com diferentes tamanhos e formas. Entre os resultados obtidos, leis de escala são propostas para relacionar as propriedades dos nanofios com o inverso de seus perímetros. Além disso, verificamos que o módulo de elasticidade (ou módulo de Young) dos nanofios é muito maior que o do material sólido. Também construímos um modelo que relaciona a estabilidade dos nanofios com o número de vizinhos de cada átomo. / Nanowires are structures in the shape of wires with diameters on the order of nanometers. These structures have been widely studied recently, as they are promising candidates for technological applications in electronic components and sensors. In this work, we have studied very thin magnesium oxide (MgO) nanowires with diameters below 2 nm through Density Functional Theory-based ab-initio calculations with a plane wave basis set. A total of 12 nanowires of different sizes and shapes was studied. Among the obtained results, we have described scaling laws that relate the nanowire properties to the inverse of the wire perimeter. Moreover, we have found that the nanowires elasticity modulus (or Young modulus) is much larger than that of the solid material. We have also built a model that relates the stability of these nanowires to the number of neighbors of each atom.

No description available.

En sciences et dans l’industrie pour limiter le nombre de maquettes expérimentales dans les projets R&D afin de mieux comprendre et de bien interpréter les phénomènes ultrasonores complexes observés sur site, des simulations de contrôles ultrasonores sont effectuées. Ces simulations sont d’autant plus réalistes que la description des structures à contrôler est précise, en particulier au niveau des constantes d’élasticité et d’atténuation intrinsèque. Les objectifs de cette étude sont d’améliorer d’une part les connaissances sur l’influence des caractéristiques métallurgiques des matériaux anisotropes et hétérogènes sur la propagation ultrasonore et d’autre part les performances des codes de calcul (logiciel ATHENA d’EDF) qui nécessitent de disposer des données d’entrée pertinentes, notamment en ce qui concerne les constantes d’élasticité et l’atténuation ultrasonore. Cette étude est dédiée à la caractérisation des matériaux à gros grains, comme les aciers austéno-ferritiques moulés par centrifugation et les soudures en acier inoxydable austénitique ou en alliages à base nickel. Un système expérimental unique permettant de mesurer les constantes d’élasticité et l’atténuation en incidence oblique à été mis au point. Le point fort de ce dispositif est qu’il permet de travailler au-delà de l’angle critique longitudinal et donc de mesurer les propriétés d’atténuation des ondes transversales. Les constantes d’élasticité sont déduites des vitesses ultrasonores à partir d’un processus d’optimisation basé sur la résolution de problème inverse. Nous avons montré les potentialités d’algorithmes d’optimisation globaux tels que les algorithmes génétiques moins susceptibles de converger vers des minima locaux de la fonction à minimiser. Les résultats obtenus à partir des mesures expérimentales sont en accord avec la littérature. Des résultats de l’atténuation des ondes longitudinales et transversales par décomposition du faisceau en spectre d’ondes planes sont présentés. / In industry, to limit the number of experimental models in R&D projects, to better understand and to well interpret the complex ultrasonic phenomena observed du ring controls on site, simulations of ultrasonic controls are carried out. These simulations are all the more realistic as the description of structures to control is accurate, especially in terms of elastic constants, and intrinsic attenuation. The objectives of this study are firstly to improve knowledge about the influence of the metallurgical properties of anisotropie and heterogeneous materials on the ultrasonic propagation and secondly the performance of the computation codes (software ATHENA EDF) which need to have the relevant inputs, particularly as regards the elastic constants and ultrasonic attenuation. This study is dedicated to the characterization of coarse materials such as austenitic-ferritic steel centrifugally cast and the welding in steel austenitic stainless or in alloy nickel-based. A unique experimental system for measuring the elastic constants and attenuation at oblique incidence has been developed. The strong point of this device is that it can work beyond the longitudinal critical angle and thus to measure the attenuation properties of transversal waves. The elastic constants are deduced from ultrasonic speed from an optimization process based on the resolution of Inverse problems. We have shown the potential of global optimization algorithms such as genetic algorithms Jess likely to converge to local minima of the function to minimize. The results obtained from experimental measurements are in agreement with literature. Results of the attenuation of the longitudinal and transverse waves by beam decomposition into spectrum of plane waves are represented.

No description available.