In this dissertation, simulation techniques are used to understand the role of surfaces and grain boundaries in the deformation response of metallic materials. This research utilizes atomistic scale modeling to study nanoscale deformation phenomena with time and spatial resolution not available in experimental testing. Molecular dynamics techniques are used to understand plastic deformation of grain boundaries and surfaces in metals under different configurations and loading procedures. Stress and strain localization phenomena are investigated at plastically deformed boundaries in axially strain thin film samples. Joint experimental and modelling work showed increased stress states at the intersections of slip planes and grain boundaries. This effect, as well as several other differences related to stress and strain localization are thoroughly examined in digital samples with two different grain boundary relaxation states. It is found that localized stress and strain is exacerbated by initial boundary disorder. Dislocation content in the randomly generated boundaries of these samples was quantified via the dislocation extraction algorithm. Significant numbers of lattice dislocations were present in both deformed and undeformed samples. Trends in dislocation content during straining were identified for individual samples and boundaries but were not consistent across all examples. The various contributions to dislocation content and the implications on material behavior are discussed. The effects of grain boundary hydrogen on the deformation response of a digital Ni polycrystalline thin film sample is reported. H content is found to change the structure of the boundaries and effect dislocation emission. The presence of dispersed hydrogen caused a slight increase in yield strength, followed by an increase in grain boundary dislocation emission and an increase in grain boundary crack formation and growth. An atomistic nano indenter is employed to study the nanoscale contact behavior of the indenter-surface interface during nano-indentation. Several indentation simulations are executed with different interatomic potentials and different indenter orientations. A surface structure is identified that forms consistently regardless of these variables. This structure is found to affect several atomic layers of the sample. The implications of this effect on the onset of plasticity are discussed. Finally, the implementation of an elastic/plastic continuum contact solution for use in mesoscale molecular dynamics simulations of solid spheres is discussed. The contact model improves on previous models for the forces response of colliding spheres by accounting for a plastic regime after the point of yield. The specifics of the model and its implementation are given in detail. Overall, the dissertation presents insights into basic plastic deformation phenomena using a combination of experiment and theory. Despite the limitations of atomistic techniques, current computational power allows meaningful comparison with experiments. / Ph. D.

The major goal of this study was to gain a better understanding of the effects that grain boundaries have on conduction in multilayer ceramic (MLC) capacitors. Electrical measurements were made so that current-voltage curves and impedance plots could be constructed. It was found that the current-voltage curves of new COG and X7R multilayer ceramic capacitors are both ohmic at low voltages and super-ohmic at intermediate voltages. Ohmic behavior prevails at high voltages for both types. Such behavior can be attributed to grain boundaries. Grain boundary resistance was clearly exhibited by X7R-type density blanks and one commercially manufactured type of X7R MLC capacitor, while the NPO density blank and two different values of Z5U multilayer ceramic capacitors, each from a different manufacturer, indicated the possibility of grain boundary resistance. All of the samples that were tested showed possible, if not probable, evidence of grain resistance. Only the Z5U-type density blank showed a resistance contribution from the bulk-electrode interfaces. A model for the grain boundary potential barrier height was developed. It was found that barrier height reduction occurs for small grain sizes due to depletion of the grain, and for increased grain curvature. Dopant effects are also responsible for barrier height reduction. These results, and the related modelling, indicate that grain boundary contributions to titanate-based ceramic resistance can vary widely from sample to sample, since there are so many material dependent variables involved. Such measurements as those described here can help clarify how grain boundaries and other factors contribute to ceramic resistance. / M.S.

Molecular dynamics simulations are use to study the energetics and deformation response of random grain boundaries in polycrystalline Nickel. Computer generated samples of defect-free Ni were created, plastically deformed, and examined as a baseline understanding to the underlying mechanisms of deformation and intergranular fracture in FCC metals. Two types of samples were utilized: a sample with columnar grains consisting of pure <110> tilt boundaries and a thin-film sample with 3D grain orientations modeled after an experimental sample of austenitic steel. The structure and energies of these random boundaries under stress and temperature was analyzed. Heterogeneous displacement maps were made for a side-by-side comparison of the dislocation activity and interactions with the grain boundaries. The dislocation behavior was found to be consistent between the two digital sample types and further comparison with experimental samples was made. The intergranular cracking behavior was also studied and various factors were examined to generate general trends. Crack initiation was observed to typically occur in random high-angle boundaries close to a triple junction where the cracks have high angles with respect to the tensile loading direction. The cracking results from the simulations agree well with current preliminary results of experimentally deformed austenitic steel samples. Furthermore, the behavior and failure of the thin-film sample is compared with its corresponding experimental sample. / Master of Science

No description available.

No description available.

Sigma 3 grain boundaries play a large role in the microstructure of fcc materials in general, and particularly so in grain boundary engineered materials. A recent survey of grain boundary properties revealed that many of these grain boundaries possess very large mobilities, and that these mobilities increase at lower temperature, contrary to typical models of thermallyactivated grain boundary motion. Such boundaries would have a tremendous mobility advantage over other boundaries at low temperature, which may explain some observed instances of abnormal grain growth at low temperature. This work explains the boundary structure and motion mechanism that allows for such mobilities, and explores several of the unique factors that must be considered when simulating the motion of these boundaries. The mobilities of a number of boundaries, both thermally-activated and antithermal, were then calculated over a wide temperature range, and several trends were identified that relate boundary crystallography to thermal behavior and mobility. An explanation of the difference in thermal behavior observed in sigma 3 boundaries is proposed based on differences in their dislocation structure.

The evolution of materials at an atomistic level may have vital consequences for the properties of materials. Therefore, modelling long time scale behaviour of defects in a material is very important, particularly for those used in nuclear power plants. The materials used in nuclear power plants should have good mechanical properties to overcome the corrosive environment and high temperature. Examples of these materials are the austenitic stainless steel and the Ni-based alloys due to their high temperature properties. Molecular Dynamics (MD) and on the fly Kinetic Monte Carlo (otf-KMC) techniques have been used to model the radiation damage in austenitic stainless steel and the Ni-based alloys. This thesis represents the main findings obtained. Three potentials were implemented and used to study radiation damage in austenitic stainless steel. Structural properties such as the elastic constants for the point defects in the pure metals were first calculated. This was followed by calculating the formation energies and migration energies of vacancy and self interstitial defects in the pure metals. Different calculations were performed using each potential on the ternary alloy (Fe with 10 at.% Ni and 20 at.% Cr) and the binary alloy (Ni with 20 at.% Cr) . For example, the segregation in these alloys was investigated using Monte Carlo simulations and results obtained for both alloys at high temperature MD. Furthermore, the vacancy formation energies were calculated for both alloys using all the potentials. Radiation damage at Grain Boundaries (GBs) in fcc Ni and a Ni-Cr binary alloy has been studied using MD and otf-KMC techniques. From the results obtained, the mobility of interstitials were found to be higher than that of vacancies and tend to move quickly to the GB. Vacancies are found to migrate to the GB if they are near otherwise they tend to form clusters in the bulk. During the simulations, interesting mechanisms were observed for the point defects migration and recombinations. Large roughening at the GB was observed, especially in the alloy system and overall the total number of defects accumulated on the GB after multiple collision cascades were relatively small. The radiation in fcc Ni resulting from low energy collision cascades was also modelled using MD and otf-KMC techniques. This part of work aimed replicating the observations seen in experiment and trying to understand them. Recombinations between vacancies and interstitials were found to happen from large distances with low barriers. Most defects produced from low energy collision cascades were found to recombine or interstitials were found to form clusters. Modelling the evolution of the vacancies shows the possibility of producing Stacking Fault Tetrahedra (SFT) which were found to dissociate at 200°C.

Les alliages à grains ultrafins semblent prometteurs, au vu de leur forte résistance en traction et de la possibilité d'une mise en forme superplastique à basse température. Toutefois, leurs mécanismes de déformation, qui comportent une part plus ou moins forte de glissement aux joints de grains restent mal connus, et leurs performances en fatigue ont été peu étudiées. Ce travail vise à comparer et analyser le comportement viscoplastique et les mécanismes de déformation et d'endommagement en traction et en fatigue d’un alliage d’aluminium-magnésium "classique" et à grains ultrafins (600nm en moyenne) obtenu par déformation plastique sévère, selon le procédé ECAP.Des essais de relaxation, fluage et traction à diverses vitesses et températures ont permis de mesurer les évolutions des sensibilités à la vitesse en fonction de ces deux paramètres et de montrer: 1) que le raffinement microstructural accroît sensiblement la sensibilité à la vitesse 2) que ce paramètre augmente avec la vitesse de déformation 3) qu'il contrôle la ductilité du matériau à grains ultrafins, qui s'accroît donc à faible vitesse 4) que cette ductilité devient supérieure à celle du matériau classique lorsque la température s'élève. Les domaines de vitesse et température dans lesquels le raffinement microstructural accroît ou diminue la résistance en traction ont été délimités.Les mécanismes de déformation et d'endommagement des deux matériaux ont été étudiés au moyen d'essais de traction sous MEB accompagnés de mesures des champs de déformation par corrélation d'images à plusieurs échelles: méso et microscopique, grâce à des microgrilles d'or et sub-micrométrique, grâce à un mouchetis très fin obtenu par démouillage d'un film d'or. Le glissement aux joints est d'autant plus actif, dans les deux matériaux, que la température augmente et que la vitesse de déformation diminue. Dans l'alliage à grains ultrafins, il a un caractère coopératif et survient préférentiellement aux joints de forte désorientation. Les champs de déformation sont plus hétérogènes dans le matériau à grains ultrafins, où le taux de déformation dépasse 100% dans des bandes localisées.Un modèle éléments finis 2D intégrant, outre la viscoplasticité au sein des grains, un glissement visqueux des joints, a été identifié dans toute la gamme de température explorée et rend assez bien compte du comportement viscoplastique des deux matériaux et de la contribution beaucoup plus forte du glissement aux joints dans l'alliage à grains ultrafins. Il permet également de préciser comment évolue cette contribution au cours de l'écrouissage.Des essais de traction-compression à déformation plastique imposée ont permis d'étudier la plasticité cyclique et les mécanismes d'endommagement en fatigue oligocyclique et des essais à contrainte imposée, d'explorer la fatigue à grand nombre de cycles. Les essais ont été suivis d'observations des surfaces de rupture et d'une analyse statistique de l'endommagement en surface, ainsi que d'observations au MET des arrangements de dislocations. Les deux matériaux manifestent un durcissement cyclique, plus modeste dans l'alliage à grains ultrafins, qui présente, à forte amplitude, une croissance de ses grains. L'écrouissage isotrope prédomine dans l'alliage classique, où la densité de dislocations augmente fortement avec la plasticité cyclique, alors que l'écrouissage cinématique prédomine dans l'alliage à grains ultrafins, en raison de sa moindre aptitude à stocker des dislocations et de la plus grande hétérogénéité de sa déformation plastique. A même amplitude plastique, ce dernier a une durée de vie plus faible, en raison d'un amorçage bien plus rapide des fissures, à partir de particules intermétalliques. A contrainte imposée, le matériau a grain ultrafins a une durée de vie légèrement supérieure, grâce à une propagation plus lente des microfissures, dont le trajet est transgranulaire dans les plus gros grains et intergranulaire dans les plus petits. / Ultrafine grained (UFG) alloys seem promising, based on their high tensile properties and the possibility of superplastic forming at relatively low temperature. However, their deformation mechanisms are not fully understood, and their performance in fatigue has not been thoroughly investigated. This work compares the viscoplastic behavior, and the deformation and damage mechanisms in tension and fatigue of a UFG Al-Mg alloy (600 nm mean grain size) obtained by severe plastic deformation (ECAP process) with that of its coarse-grained (CG) counterpart.The strain rate sensitivity (SRS) of both materials has been measured during creep, relaxation and tensile tests run at various strain rates and temperature. Microstructural refinement is shown to increase the SRS, which rises as the strain rate decreases, and controls the ductility. The UFG material becomes softer and more ductile than the CG material at high temperature. The temperature and strain rate domain for which the UFG alloy is stronger or softer has been determined.Tensile tests run in a SEM, with DIC measurements of strain fields at meso/ micro scales (using gold microgrids printed by electron beam lithography) and at sub-micron scale (using a superfine speckle obtained by film remodelling) have shown that grain boundary sliding is more and more active in both materials as the temperature rises and as the strain rate decreases. Grain boundary sliding is cooperative and occurs mostly at high-angle grain boundaries in the UFG alloy, where the strain field is more heterogeneous, and where very high strain levels (> 100%) are often observed in localized bands.A 2D finite element model taking into account the viscoplastic behaviour inside the grains, and viscous sliding at the grain boundaries has been identified other the whole temperature range investigated. It captures well the observed behaviours and the much larger contribution of grain boundary sliding in the UFG alloy. It also provides the evolution of this contribution during strain hardening.Plastic strain-controlled push-pull tests and stress-controlled push-pull tests were run to investigate the cyclic behaviour and damage mechanisms of the two materials in low and high-cycle fatigue. The tests were followed by fractographic observations, statistical analysis of surface damage, as well as TEM observations of dislocations arrangements. Both materials exhibit cyclic hardening, although it is more modest in the UFG alloy, in which grain growth occurs at high amplitude. While isotropic hardening predominates in the CG alloy where the density of dislocation strongly increases during cyclic tests, kinematic hardening predominates in the UFG alloy, because of its limited capacity to store dislocations and its more heterogeneous plastic deformation. For a given plastic strain range, the UFG alloy has a shorter fatigue life than its CG counterpart, because of a much easier crack initiation, mostly from intermetallic particles. For a given stress range, it has a slightly higher life, due to a slower development of microcracks, which have a transgranular path in the largest grains, with some intergranular growth within the smallest grains.

Thesis (Sc. D.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 1976. / Vita. / Bibliography: leaves 231-251. / Sc.D.

Thesis (Ph.D.)--Massachusetts Institute of Technology, Dept. of Mechanical Engineering, 1982. / MICROFICHE COPY AVAILABLE IN ARCHIVES AND ENGINEERING. / Bibliography: leaves 156-163. / by Chun Woon Lau. / Ph.D.