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This thesis deals with electrical conductivity in thin films. Classical and quantum size effects in conductivity are discussed including some experimental evidence of quantum size effects. The component conductivity along the applied electric field of a thin film in a transverse magnetic field is developed in a density matrix method.

We study the effects of vibrations in the Pd₃ system using first-principles pseudopotential calculations. We find that upon disordering from the DO₂₂ phase, the decreases by 0.07kB. We explain our results in terms of atomic relaxations and size effects. / Singapore-MIT Alliance (SMA)

The purpose of this study is to develop an understanding of the behavior of metallic structures in small scales. Structural materials display strong size dependence when deformed non-uniformly into the inelastic range. This phenomenon is widely known as size effect. The primary focus of this study is on developing analytical models to predict some of the most commonly observed size effects in structural metals and validating them by comparing with experimental results. A nonlocal rate-dependent and gradient dependent theory of plasticity on a thermodynamically consistent framework is adopted for this purpose. The developed gradient plasticity theory is applied to study size effects observed in biaxial and thermal loading of thin films and indentation tests. One important intrinsic material property associated with this study is material length scale. The work also presents models for predicting length scales and discusses their physical interpretations. It is found that the proposed theory is successful for the interpretation of indentation size effects in micro/nano-hardness when using pyramidal or spherical indenters and gives sound interpretation of the size effects in thin films under biaxial or thermal loading.

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Ce travail est consacré à l’étude par simulation de dynamique moléculaire l’effet d’une perturbation contrôlée, utilisant des molécules photoisomérisables sur les effets de taille finie et de surface dans les matériaux amorphes. Le présent modèle utilise le potentiel de Lennard-Jones et l’algorithme de Verlet pour résoudre les équations du mouvement. Nous avons réalisé plusieurs boîtes de simulation de tailles différentes dans le but d’étudier l’effet de la taille de la boîte sur les propriétés du matériau. Nous avons utilisé ces boîtes pour simuler le matériau à différentes températures, le matériau était avec un chromophore dilué à l’intérieur, le chromophore s’isomérisant ou non,et avec une période courte ou longue. L’étude utilise des simulations à l’échelle atomique par dynamique moléculaire où l’énergie produite par le processus de photo-isomérisation est absorbée par un thermostat,après sa dégradation thermique à l’intérieur de la matrice hôte. Par une modification continue de la forme des photochromes trans vers cis et inversement, une photo isomérisation est introduite de manière périodique. Dans ces conditions, nous avons montré que ce modèle reproduit bien les propriétés statiques et dynamiques d’un matériau amorphe. Nous avons trouvé que des hétérogénéités dynamiques apparaissent dans un liquide surfondu pour une température qui égale 120K. Nous avons constaté que le temps de relaxation diminue en même temps que la force des mouvements coopératifs lorsque la taille du système est devient plus petite. Ces résultats suggèrent la présence de deux mécanismes physiques concurrents différents avec différentes échelles de longueur. / This work is devoted to the study by molecular dynamics simulation the effect of a controlled disturbance, using photo-isomerizable molecules on the finite size effects and surface in amorphous materials. This model uses the potential of Leonard Jones and the Verlet algorithm to solve the equations of motion.We realized several simulation boxes of different sizes in order to study the effect of the size of the box on the material properties. We used these boxes to simulate the material at different temperatures, the material was diluted with a chromophore inside, the chromophore isomerized or not, and with a short or long period. The study uses simulations at the atomic scale molecular dynamics where the energy produced by the photoisomerization is absorbed by a thermostat after thermal degradation within the host matrix. By a continuous change in the form of photochromes trans tocis and vice versa, a photo isomerization is introduced periodically. Under these conditions, we have shown that this model reproduces well the static and dynamic properties of amorphous material. We found that dynamic heterogeneities appear in a supercooled liquid to a temperature equal to 120 K. We found that the relaxation time decreases along with the strength of cooperative movements when the system size is becoming smaller. These results suggest the presence of two different physical mechanisms competitors with different length scales

Size effects play a significant role in metal processing when the specimen dimensions are reduced. In this study, influence of size effects were investigated on two problem specific processes. First, numerical simulations of a small-scale forward extrusion with varying grain size were performed for both 2D and 3D cases. Here, grains were assigned to non-homogeneous properties in a random fashion. The computational geometry was obtained from Voronoi tessellation in MATLAB, and python-scripting in ABAQUS. Then the effects of size and property non-homogeneity were investigated. Second, a numerical model was simulated to predict final form shapes, punch load requirement, and thickness distribution of hemispherical bowl-shaped forming. The die, punch and cover plate were fabricated using stereolithographic apparatus (SLA). Numerically obtained punch load requirement, thickness distribution, von-Mises contours, and equivalent plastic strain contours were compared for different thickness specimens. Finally, the models were validated by experimental results.

<p>The role of the dimensionality and strain state of metallic lattices on the phase behavior of dissolved hydrogen was explored. Metallic superlattices with well defined hydrogen absorption potential on the nm scale, were utilized as test systems. The solubility isotherms of hydrogen in Fe/V(001), MoV/V(001), and Nb/W(110) superlattices were measured by a resistometric method, and the hydrogen-induced changes of the structures were measured by <i>in-situ</i> X-ray diffraction. In the V based superlattices, the long-ranged ordered bulk V hydride phase β-V₂H is absent, which is attributed to the finite-size of V lattice. The intrinsic strain-state of the hydrogen dissolving layers was found to have a strong effect on the interaction between metal and hydrogen as well as on the hydrogen-hydrogen (H-H) interaction. For low hydrogen content in the V layers, the compressive strain resulted in a strong enhancement of the H-H interaction, while a tensile strain appeared to diminish the H-H interaction. This is due to different site occupancy of hydrogen for different strain states, which depending on the relation between the symmetries of hydrogen induced global and local strain fields, gives rise to different elastic H-H interaction. Moderately strained V layers exhibited a strong attractive H-H interaction over a broad concentration range. In the concentration ranges where attractive H-H interaction was established, the hydrogen atoms appeared to be strongly correlated on a microscopic length scale. In the Nb based superlattices, the critical temperature for the α–α’ transition was found to be suppressed as a result of the clamping of the film plane by the film-substrate coupling. An exception from this could be noticed when the intrinsic compressive strain were reduced.</p>

The role of the dimensionality and strain state of metallic lattices on the phase behavior of dissolved hydrogen was explored. Metallic superlattices with well defined hydrogen absorption potential on the nm scale, were utilized as test systems. The solubility isotherms of hydrogen in Fe/V(001), MoV/V(001), and Nb/W(110) superlattices were measured by a resistometric method, and the hydrogen-induced changes of the structures were measured by in-situ X-ray diffraction. In the V based superlattices, the long-ranged ordered bulk V hydride phase β-V2H is absent, which is attributed to the finite-size of V lattice. The intrinsic strain-state of the hydrogen dissolving layers was found to have a strong effect on the interaction between metal and hydrogen as well as on the hydrogen-hydrogen (H-H) interaction. For low hydrogen content in the V layers, the compressive strain resulted in a strong enhancement of the H-H interaction, while a tensile strain appeared to diminish the H-H interaction. This is due to different site occupancy of hydrogen for different strain states, which depending on the relation between the symmetries of hydrogen induced global and local strain fields, gives rise to different elastic H-H interaction. Moderately strained V layers exhibited a strong attractive H-H interaction over a broad concentration range. In the concentration ranges where attractive H-H interaction was established, the hydrogen atoms appeared to be strongly correlated on a microscopic length scale. In the Nb based superlattices, the critical temperature for the α–α’ transition was found to be suppressed as a result of the clamping of the film plane by the film-substrate coupling. An exception from this could be noticed when the intrinsic compressive strain were reduced.