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Novel inorganic-organic hybrid materials made previously in the laboratory have utilized acids catalysts such as HCI, acetic acid, toluene sulfonic acid and polystyrene sulfonic acid to catalyze the sol-gel reaction. The sol-gel reaction can also be catalyzed under near neutral (i.e. 5 < pH < 7) and basic conditions. The effects of synthesizing hybrid materials under near basic and basic conditions has not been studied. Attempts to synthesize hybrid materials from polytetramethylene oxide (PTMO) end functionalized with triethoxy silyl groups and, tetraethylorthosilicate (TEOS) under basic conditions met with only partial success. The films obtained had low mechanical stability. This was attributed to the low reactivity of the triethoxy species under neutral and basic conditions. In contrast, films with good mechanical stability were obtained when the TEOS was replaced with titanium tetraisopropoxide (TIOPR). The microstructure of the TIOPRlPTMO hybrid synthesized under near neutral conditions was generally similar to the acid catalyzed PTMOffIOPR hybrids. / Ph. D.

In this thesis, the thermomechanical approach with internal variables has been thoroughly analyzed. This approach is based on the combination of thermodynamic principles and continuum mechanics. Therefore it reflects the physical essence of constitutive behavior of materials. Based on this approach, a one-dimensional constitutive model for the two-way shape memory effect and a one-dimensional constitutive model for piezoceramics have been developed, respectively. In modeling the two-way shape memory effect, a residual stress σ_re is introduced as a controlling parameter for the two-way shape memory effect. A further refinement of the transformation kinetics expression for two-way shape memory is derived. It is demonstrated that the material parameters required by this model can be calculated or measured using a standard materials testing apparatus. A numerical study is conducted and the effectiveness of this model is verified. In the constitutive modeling of piezoceramics, a new internal state variable is introduced to relate the macroscopic behavior of a piezoceramic with its micro-properties. A phenomenological formulation of polarization reversal is proposed, and then a fully-coupled thermo-electro-mechanical model is developed. It is shown that the theory developed can describe the electromechanical behavior of piezoceramics well. / Master of Science

The failure behavior of composite laminates is modeled numerically using the Generalized Layerwise Plate Theory (GLPT) of Reddy and a progressive failure algorithm. The Layerwise Theory of Reddy assumes a piecewise continuous displacement field through the thickness of the laminate and therefore has the ability to capture the interlaminar stress fields near the free edges and cut outs more accurately. The progressive failure algorithm is based on the assumption that the material behaves like a stable progressively fracturing solid. A three-dimensional stiffness reduction scheme is developed and implemented to study progressive failures in composite laminates. The effect of various parameters such as out-of-plane material properties, boundary conditions, and stiffness reduction methods on the failure stresses and strains of a quasi-isotropic composite laminate with free edges subjected to tensile loading is studied. The ultimate stresses and strains predicted by the Generalized Layerwise Plate Theory (GLPT) and the more widely used First Order Shear Deformation Theory (FSDT) are compared with experimental results. The predictions of the GLPT are found to be in good agreement with the experimental results both qualitatively and quantitatively, while the predictions of FSDT are found to be different from experimental results both qualitatively and quantitatively. The predictive ability of various phenomenological failure criteria is evaluated with reference to the experimental results available in the literature. The effect of geometry of the test specimen and the displacement boundary conditions at the grips on the ultimate stresses and strains of a composite laminate under compressive loading is studied. The ultimate stresses and strains are found to be quite sensitive to the geometry of the test specimen and the displacement boundary conditions at the grips. The degree of sensitivity is observed to depend strongly on the lamination sequence. The predictions of the progressive failure algorithm are in agreement with the experimental trends. Finally, the effect of geometric nonlinearity on the first-ply and ultimate failure loads of a composite laminate subjected to bending load is studied. The geometric nonlinearity is taken in to account in the von Kármán sense. It is demonstrated that the nonlinear failure loads are quite different from the linear failure loads, depending on the lamination sequence, boundary conditions, and span-to-depth ratio of the test specimen. Further, it is shown that the First order Shear Deformation Theory (FSDT) and the Generalized Layerwise Plate Theory (GLPT) predict qualitatively different results. / Ph. D.

The design of composite laminated panels is a combinatorial problem when the orientation of the fibers in each layer is restricted to a discrete pool of angles. Additionally, composite laminates often have many optimal and near-optimal designs, and the designer may benefit by knowing many of those designs. Genetic algorithms are well suited for laminate design because they can handle the combinatorial nature of the problem and they permit the designer to obtain many near-optimal designs. However, their computational cost is high for most structural optimization problems. This work describes several attempts to reduce the cost of optimizing composite laminates using genetic algorithms. First, the use of a genetic algorithm to maximize the buckling load of a fixed thickness composite laminate is studied. Various genetic parameters, including population size, probability of mutation, and probability of crossover are optimized by numerical experiments. A new genetic operator - stack swap - is proposed and shown to be effective in reducing the cost of the optimization. Second, the genetic algorithm is revised and improved for minimum thickness design of composite laminated plates. The influence on the genetic search of the penalty functions enforcing failure constraints is studied. Combining fixed and proportional penalty functions is found to be the most efficient strategy. Improved selection, mutation, and stack swap operators are proposed. The use of an operator called scaling mutation that projects designs towards the feasible domain is investigated. The improvements in the genetic algorithm are shown to reduce the average price of the search by more than 50%. Next, the improved genetic algorithm for minimum thickness laminate design is applied to a more complex wing box-beam optimization problem. Tuning the genetic algorithm on this problem shows that, because the maximum length of a search is limited, the optimal population size does not grow with the size of the design space. If the probability of applying stack swap is reduced with the number of independent laminates in the wing box, stack swap enhances the performance of the genetic search on the wing box -beam problem. Finally, the possibility of running many searches is investigated. It is empirically shown that several short searches can be more efficient than a long one, especially when high levels of reliability are required. An example is given where a genetic algorithm is specifically modified for better efficiency in the context of repeated short runs. A procedure is studied that enables predicting reliability at later stages of the search. / Ph. D.

The decision to bury high level nuclear wastes in deep geological formations led to the study of the Hanford Nuclear Reservation as one of three possible sites for the first nuclear waste repository in the United States. To adequately evaluate the environmental impact of siting nuclear waste repositories in basalt aquicludes, it is essential to know the effects on parameter identification algorithms of thermal gradients that exist in these basaltic aquicludes. Temperatures of approximately 60° C and pressures of approximately 150 atms can be expected at potential repository sites located at depths of approximately 1000m. The phenomenon of over-recovery has been observed in some pumping tests conducted at the Hanford Nuclear Reservation. This over-recovery phenomenon may possibly be due to variations in the fluid density caused by thermal gradients. To asses the potential effects of these thermal gradients on indirect parameter identification algorithms, a systematic scaling of the governing field equations is required in order to obtain dimensionless equations based on the principle of similarity. The constitutive relationships for the specific weight of the fluid and for the porosity of the aquiclude are assumed to be exponentially dependent on the pressure gradient. The dynamic pressure is converted to the piezometric head and the flow equation for the piezometric head is then scaled in radial coordinates. Order-ofmagnitude estimates are made for all variables in unsteady flow for a typical well test in a basaltic aquiclude. Retaining all nonlinear terms, the parametric dependency of the flow equation on the classical dimensionless thermal and hydraulic parameters is demonstrated. These classical parameters include the Batchelor, Fourier, Froude , Grashof, and Reynolds Numbers associated with thermal flows. The flow equation is linearized from order-of-magnitude estimates based on these classical parameters for application in the parameter identification algorithm. Two numerical solutions are presented which predict hydraulic head given a continuous set of flow parameters. The first solution uses a totally numerical finite difference scheme while the second combines an analytical solution with a numerical solution. A radial coordinate system is utilized for describing an anisotropic confined aquifer. The classical inverse parameter identification problem is solved using an indirect method. This method is based on the minimization of a objective function or error criterion consisting of three parts: 1) least-squares error of head residuals; 2) prior information of flow parameters; and 3) regularization. An adjoint equation is incorporated into the method to eliminate the need to differentiate the heads with respect to the parameters being identified, increasing the stability of the algorithm. Verification of the parameter identification algorithm utilizes both "synthetic", computed generated input data and field data from a well test for a confined aquifer within the Columbia Plateau near Stanfield, Oregon. The method used is found to give parameter estimates which are both stable and unique. / Graduation date: 1992

Indiana University-Purdue University Indianapolis (IUPUI) / Topology optimization allows designers to obtain lightweight structures considering the binary distribution of a solid material. The introduction of cellular material models in topology optimization allows designers to achieve significant weight reductions in structural applications. However, the traditional topology optimization method is challenged by the use of cellular materials. Furthermore, increased material savings and performance can be achieved if the material and the structure topologies are concurrently designed. Hence, multi-scale topology optimization methodologies are introduced to fulfill this goal. The objective of this investigation is to discuss and compare the design methodologies to obtaining optimal macro-scale structures and the corresponding optimal meso-scale material designs in continuum design domains. These approaches make use of homogenization theory to establish communication bridges between both material and structural scales. The periodicity constraint makes such cellular materials manufacturable while relaxing the periodicity constraint to achieve major improvements of structural performance. Penalization methods are used to obtain binary solutions in both scales. The proposed methodologies are demonstrated in the design of stiff structure and compliant mechanism synthesis. The multiscale results are compared with the traditional structural-level designs in the context of Pareto solutions, demonstrating benefits of ultra-lightweight configurations. Errors involved in the mult-scale topology optimization procedure are also discussed. Errors are mainly classified as mesh refinement errors and homogenization errors. Comparisons between the multi-level designs and uni-level designs of solid structures, structures using periodic cellular materials and non-periodic cellular materials are provided. Error quantifications also indicate the superiority of using non-periodic cellular materials rather than periodic cellular materials.

Indiana University-Purdue University Indianapolis (IUPUI) / Zirconia (ZrO2) is an important ceramic material with a broad range of applications. Due to its high melting temperature, low thermal conductivity, and high-temperature stability, zirconia based ceramics have been widely used for thermal barrier coatings (TBCs). When TBC is exposed to thermal cycling during real applications, the TBC may fail due to several mechanisms: (1) phase transformation into yttrium-rich and yttrium-depleted regions, When the yttrium-rich region produces pure zirconia domains that transform between monoclinic and tetragonal phases upon thermal cycling; and (2) cracking of the coating due to stress induced by erosion. The mechanism of erosion involves gross plastic damage within the TBC, often leading to ceramic loss and/or cracks down to the bond coat. The damage mechanisms are related to service parameters, including TBC material properties, temperature, velocity, particle size, and impact angle. The goal of this thesis is to understand the structural and mechanical properties of the thermal barrier coating material, thus increasing the service lifetime of gas turbine engines. To this end, it is critical to study the fundamental properties and potential failure mechanisms of zirconia. This thesis is focused on investigating the structural and mechanical properties of zirconia. There are mainly two parts studied in this paper, (1) ab initio calculations of thermodynamic properties of both monoclinic and tetragonal phase zirconia, and monoclinic-to-tetragonal phase transformation, and (2) image-based finite element simulation of the indentation process of yttria-stabilized zirconia. In the first part of this study, the structural properties, including lattice parameter, band structure, density of state, as well as elastic constants for both monoclinic and tetragonal zirconia have been computed. The pressure-dependent phase transition between tetragonal (t-ZrO2) and cubic zirconia (c-ZrO2) has been calculated using the density function theory (DFT) method. Phase transformation is defined by the band structure and tetragonal distortion changes. The results predict a transition from a monoclinic structure to a fluorite-type cubic structure at the pressure of 37 GPa. Thermodynamic property calculations of monoclinic zirconia (m-ZrO2) were also carried out. Temperature-dependent heat capacity, entropy, free energy, Debye temperature of monoclinic zirconia, from 0 to 1000 K, were computed, and they compared well with those reported in the literature. Moreover, the atomistic simulations correctly predicted the phase transitions of m-ZrO2 under compressive pressures ranging from 0 to 70 GPa. The phase transition pressures of monoclinic to orthorhombic I (3 GPa), orthorhombic I to orthorhombic II (8 GPa), orthorhombic II to tetragonal (37 GPa), and stable tetragonal phases (37-60 GPa) are in excellent agreement with experimental data. In the second part of this study, the mechanical response of yttria-stabilized zirconia under Rockwell superficial indentation was studied. The microstructure image based finite element method was used to validate the model using a composite cermet material. Then, the finite element model of Rockwell indentation of yttria-stabilized zirconia was developed, and the result was compared with experimental hardness data.