Thesis. 1975. Ph.D. cn--Massachusetts Institute of Technology. Dept. of Earth and Planetary Sciences. / Microfiche copy available in Archives and Science. / Vita. / Bibliography: leaves 180-186. / Ph.D.cn

Thesis. 1976. M.S. cn--Massachusetts Institute of Technology. Dept. of Earth and Planetary Sciences. / Microfiche copy available in Archives and Science. / Bibliography: leaves 39-40. / by Brenda J. Blake. / M.S.cn

Recently it has been concluded that the SiO₄ silicate tetrahedra in crystals behave as rigid bodies. This conclusion is based on analyses of the atomic displacement factors of Si and O atoms obtained from single crystal diffraction experiments wherein the amplitudes of atomic vibrations are ascribed to translational, librational and screw-correlated modes of motion for the entire SiO₄ group. If the displacement ellipsoids are considered to represent time averaged quadratic surfaces of equal configurational potential energy about the mean position of an atom, then an analysis of the these displacements should provide detailed information about the SiO₄ group and the crystal. The apparent SiO bond lengths recorded for silicates over a range of temperatures are typically either invariant or exhibit a contraction with increasing temperature. A rigid-body thermal analysis was completed for the tetrahedra in nine silicates whose structures have been determined over a range of temperatures from 15 K to 1250 K and whose tetrahedra seem to behave as rigid units. The coordinates provided by the analysis yield bond lengths and polyhedral volumes corrected for the librational motion of each silicate tetrahedron. The bond lengths and volumes estimated for tetrahedra with four bridging oxygens seem to increase with temperature at a faster rate than those with four nonbridging oxygen atoms. Those for tetrahedra with two or three nonbridging oxygen atoms tend to increase at an intermediate rate. An analysis of the rigid-body motion of coordinated polyhedra yields a simple but accurate expression for correcting bond lengths for thermal vibrations. Observed anisotropic displacement parameters for Si and O atoms indicate that the SiO₄ tetrahedra in quartz behave as rigid bodies. A configurational potential energy curve, constructed from the librational components of the rigid body motion of the tetrahedra, shows a double well for α quartz and a single well for β quartz when plotted as a function of the displacement of the O atom with temperature. The configurational energetics of α and β quartz are examined with a theoretical potential energy function based on parameters obtained from molecular orbital calculations. The calculations indicate that the temperature behavior of a quartz is governed by the energetics of the SiOSi angle, in contrast to β quartz which is governed by the energetics of the SiO bond. The mechanism of the α ⇌ β transition is examined in terms of the experimental and modeled configurational potential energy curves. Evidence for the proposal that π bonding is the driving mechanism for the transition is lacking. Structural and volume compressibility data for α-cristobalite were determined by single crystal X-ray diffraction methods for pressures up to ~1.6 GPa, where cristobalite undergoes a reversible phase transition. The bulk modulus was determined to be 11.5(7) GPa with a pressure derivative of 9(2). The SiOSi angle shows a greater decrease than observed for quartz and coesite while the SiO bond lengths and the OSiO angles remain essentially unchanged. The responses of V/V₀ and SiOSi angle to pressure for the silica polymorphs are compared and it is found that the percentage decrease in the volume is linearly correlated with the percentage decrease in the SiOSi angle, regardless of the framework structure type. A mathematical modeling of the energies of the structural changes that are induced by pressure suggests that the contribution to the total energy ascribed to Si0Si angle bending terms is the same in quartz and cristobalite. / Ph. D.

The lack of ductility of the B2 NiAl alloy stands in the way of promising applications. In an effort to understand the dislocation behavior, computer simulation of the planar faults involved in the core spreadings of <100> and <111> dislocations was carried out. Seven γ-surfaces were computed for different crystallographic planes ({110}, {112}, {123}, {210}, {100}, {111} and {122}). Stable APB's are observed in the {110} and {112} planes but they are deviated from the exact 1/2a<111> position. No other stable planar fault was observed. The dislocation core spreadings are explained by the energy balance among the directions of lowest restoring forces observed in the γ-surfaces. The complete <111> screw dislocation was stable in the simulation. According to the stable APB's, two dissociation reactions of the <111> screw dislocation in the {110} and {112} planes are proposed. The simulation of metastable superpartials shows that the dissociation in the {112} planes is very close to a stable dissociation. / Master of Science

Silicon carbide as a representative wide band-gap semiconductor has recently received wide attention due to its excellent physical, thermal and especially electrical properties. It becomes a promising material for electronic and optoelectronic device under high-temperature, high-power and high-frequency and intense radiation conditions. During the Silicon Carbide crystal grown by the physical vapor transport process, the temperature gradients induce thermal stresses which is a major cause of the dislocations multiplication. Although large dimension crystal with low dislocation density is required for satisfying the fast development of electronic and optoelectronic device, high dislocation densities always appear in large dimension crystal. Therefore, reducing dislocation density is one of the primary tasks of process optimization. This dissertation aims at developing a transient finite element model based on the Alexander-Haasen model for computing the dislocation densities in a crystal during its growing process. Different key growth parameters such as temperature gradient, crystal size will be used to investigate their influence on dislocation multiplications. The acceptable and optimal crystal diameter and temperature gradient to produce the lowest dislocation density in SiC crystal can be obtained through a thorough numerical investigation using this developed finite element model. The results reveal that the dislocation density multiplication in SiC crystal are easily affected by the crystal diameter and the temperature gradient. Generally, during the iterative calculation for SiC growth, the dislocation density multiples very rapidly in the early growth phase and then turns to a relatively slow multiplication or no multiplication at all. The results also show that larger size and higher temperature gradient causes the dislocation density enters rapid multiplication phase sooner and the final dislocation density in the crystal is higher. / Includes bibliography. / Dissertation (Ph.D.)--Florida Atlantic University, 2015. / FAU Electronic Theses and Dissertations Collection

Thesis (Ph.D.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 1980. / MICROFICHE COPY AVAILABLE IN ARCHIVES AND SCIENCE. / Vita. / Bibligraphy: leaves 222-228. / by Paul Joseph Lemaire. / Ph.D.

Polycrystal models, beginning with the work of Sachs (1928) and Taylor (1938), have been used to predict very complex material behavior. The basis of these models is single crystal plasticity theory, which is then extended to model an actual (polycrystalline) material composed of a large number of single crystals or grains. Crystal plasticity models are formulated at the scale of the individual grain, which is viewed as a fundamental material element. To first order this is a reasonable approximation, and results in qualitatively good predictions. However, it is also well known that the grain is not a uniform entity, and that a great deal of non-uniform activity, including the development of well-defined dislocation structures, occurs within individual grains. The goals of this research are to complete an experimental data set for validation of material modeling, and to then improve the physical basis of predictive polycrystal plasticity models. Preferred orientations (textures) of oxygen free high conductivity (OFHC) copper were measured using reflection x-ray diffraction techniques. Monotonic strain paths included a variety of strain levels for both compression and torsion. One of the significant contributions of this research was the measurement of textures resulting from non-monotonic deformation histories, specifically compressive prestrain (to two different levels) followed by torsion to an effective plastic strain of 1.00. We also concluded synchrotron radiation experiments to map Laue images to examine subgrain microtexture formation at various stages of finite deformation. The second major contribution is to polycrystal plasticity modeling. Improvements to the plasticity model were achieved by including the effects of gradually developing, sub-grain scale microstructures, without explicitly modeling the structures, in terms of both crystallographic texture formation and work hardening. The effects of these microstructures were incorporated through the use of new internal state variables. They result in a broadening of the peaks of the macroscopic texture and a reduction of the rate of texture formation. Predictions of crystallographic orientation distributions were verified by plotting stereographs, which were shown to match measured crystallographic textures. The microstructural hardening law was introduced through a new form of latent hardening, which was shown to match experimental stress-strain behavior more closely than the basic model of Pierce, Asaro, and Needleman (1982). This latent hardening form augmented a Taylor-type term, which reflected statistically stored dislocations in the slip system hardness. Significantly, this improvement was also noted in the case of non-monotonic loading, which the standard model could not predict even to first order. Also, in the course of this research a planar double slip model was used as a precursor to the full three-dimensional modeling. The objective was to use the planar model to test various formulations, at least qualitatively, since it is a simpler model. As a result of comparisons between the three-dimensional simulations and the planar ones, the planar model was shown to be an insufficient tool for developing new texture and hardening evolution schemes as compared to the three-dimensional models. The planar model was unsuitable for modeling any but the most basic crystal plasticity relations and most simple deformation paths in a qualitative manner.

Thesis (Ph. D.)--Ohio State University, 2008. / Title from first page of PDF file. Includes bibliographical references (p. 193-199).

Ultra-fine grained materials with sub-micrometer grain size exhibit superior mechanical properties when compared with conventional fine-grained material as well as coarse-grained materials. Severe plastic deformation (SPD) techniques have been shown to be an effective way to modify the microstructure in order to improve the mechanical properties of the material. Crystalline materials require dislocations to accommodate plastic strain gradients and maintain lattice continuity. The lattice curvature exists due to the net dislocation that left behind in material during deformation. The characterization of such defects is important to understand deformation accumulation and the resulting mechanical properties of such materials. However, traditional techniques are limited. For example, the spatial resolution of EBSD is insufficient to study materials processed via SPD, while high dislocation densities make interpretations difficult using conventional diffraction contrast techniques in the TEM. A new technique, precession electron diffraction (PED) has gained recognition in the TEM community to solve the local crystallography, including both phase and orientation, of nanocrystalline structures under quasi-kinematical conditions. With the assistant of precession electron diffraction coupled ASTARÔ, the structure evolution of equal channel angular pressing processed commercial pure titanium is studied; this technique is also extended to two-phase titanium alloy (Ti-5553) to investigate the existence of anisotropic deformation behavior of the constituent alpha and beta phases.

The objective of this research is to use atomistic simulations to investigate dislocation nucleation from grain boundaries in face-centered cubic aluminum and copper. This research primarily focuses on asymmetric tilt grain boundaries and has three main components. First, this research uses molecular statics simulations of the structure and energy of these faceted, dissociated grain boundary structures to show that Σ3 asymmetric boundaries can be decomposed into the structural units of the Σ3 symmetric tilt grain boundaries, i.e., the coherent and incoherent twin boundaries. Moreover, the energy for all Σ3 asymmetric boundaries is predicted with only the energies of the Σ3 symmetric boundaries and the inclination angle. Understanding the structure of these boundaries provides insight into dislocation nucleation from these boundaries. Further work into the structure and energy of other low order Σ asymmetric boundaries and the spatial distribution of free volume within the grain boundaries also provides insight into dislocation nucleation mechanisms. Second, this research uses molecular dynamics deformation simulations with uniaxial tension applied perpendicular to these boundaries to show that the dislocation nucleation mechanisms in asymmetric boundaries are highly dependent on the faceted, dissociated structure. Grain boundary dislocation sources can act as perfect sources/sinks for dislocations or may violate this premise by increasing the dislocation content of the boundary during nucleation. Furthermore, simulations under uniaxial tension and uniaxial compression show that nucleation of the second partial dislocation in copper exhibits tension-compression asymmetry. Third, this research explores the development of models that incorporate the resolved stress components on the slip system of dislocation nucleation to predict the atomic stress required for dislocation nucleation from single crystals and grain boundaries. Single crystal simulations of homogeneous dislocation nucleation help define the role of lattice orientation on the nucleation stress for grain boundaries. The resolved stress normal to the slip plane on which the dislocation nucleates plays an integral role in the dislocation nucleation stress and related mechanisms. In summary, the synthesis of various aspects of this work has provided improved understanding of how the grain boundary character influences dislocation nucleation in bicrystals, with possible implications for nanocrystalline materials.