Commercially pure (CP) and extra low interstitial (ELI) grade Ti-alloys present excellent corrosion resistance, lightweight, and formability making them attractive materials for expanded use in transportation and medical applications. However, the strength and toughness of CP titanium are affected by relatively small variations in their impurity/solute content (IC), e.g., O, Al, and V. This increase in strength is due to the fact that the solute either increases the critical stress required for the prismatic slip systems ({10-10}<1-210>) or activates another slip system ((0001)<11-20>, {10-11}<11-20>). In particular, solute additions such as O can effectively strengthen the alloy but with an attendant loss in ductility by changing the behavior from wavy (cross slip) to planar nature. In order to understand the underlying behavior of strengthening by solutes, it is important to understand the atomic scale mechanism. This dissertation aims to address this knowledge gap through a synergistic combination of density functional theory (DFT) and molecular dynamics. Further, due to the long-range strain fields of the dislocations and the periodicity of the DFT simulation cells, it is difficult to apply ab initio simulations to study the dislocation core structure. To alleviate this issue we developed a multiscale quantum mechanics/molecular mechanics approach (QM/MM) to study the dislocation core. We use the developed QM/MM method to study the pipe diffusion along a prismatic edge dislocation core. Complementary to the atomistic simulations, the Semi-discrete Variational Peierls-Nabarro model (SVPN) was also used to analyze the dislocation core structure and mobility. The chemical interaction between the solute/impurity and the dislocation core is captured by the so-called generalized stacking fault energy (GSFE) surface which was determined from DFT-VASP calculations. By taking the chemical interaction into consideration the SVPN model can predict the dislocation core structure and mobility in the presence and absence of the solute/impurity and thus reveal the effect of impurity/solute on the softening/hardening behavior in alpha-Ti. Finally, to study the interaction of the dislocation core with other planar defects such as grain boundaries (GB), we develop an automated method to theoretically generate GBs in HCP type materials.

Laminated composite materials are used in aerospace, civil and mechanical structural systems due to their superior material properties compared to the constituent materials as well as in comparison to traditional materials such as metals. Laminate structures are composed of multiple orthotropic material layers bonded together to form a single performing part. As such, the layup design of the material largely influences the structural performance. Optimization techniques such as the Genetic Algorithm (GA), Differential Evolution (DE), the Method of Feasible Directions (MFD), and others can be used to determine the optimal laminate composite material layup. In this thesis, sizing, shape and topology design optimization of laminated composites is carried out. Sizing optimization, such as the layer thickness, topology optimization, such as the layer orientation and material and the number of layers present, and shape optimization of the overall composite part contribute to the design optimization process of laminates. An optimization host program written in C++ has been developed to implement the optimization methodology of both population based and numerical gradient based methods. The performance of the composite structural system is evaluated through explicit finite element analysis of shell elements carried out using LS-DYNA. Results from numerical examples demonstrate that optimization design processes can significantly improve composite part performance through implementation of optimum material layup and part shape.

The studies on aluminosilicate materials to replace traditional construction materials such as ordinary Portland cement(OPC) to reduce the effects caused has been an important research area for the past decades. Many properties like strength have already been studied and the primary focus is to learn about the reaction mechanism and the effect of the parameters on the formed products. The aim of this research was to explore the structural changes and reaction product analysis of geopolymers (Slag & Fly Ash) using Fourier transform infrared spectroscopy (FTIR) and deconvolution

techniques. Spectroscopic techniques give valuable information at a molecular level but not all methods are economic and simple. To understand the mechanisms of alkali activated aluminosilicate materials, attenuated total reflectance (ATR) FTIR has been used where the effect of the parameters on the reaction products have been analyzed. To analyze complex systems like geopolymers using FTIR, deconvolution techniques help to obtain the properties of a particular peak attributed to a certain molecular vibration.

Time and temperature dependent analysis were done on slag pastes to understand the polymerization of reactive silica in the system with time and temperature variance. For time dependent analysis slag has been activated with sodium and potassium silicates using two different `n'values and three different silica modulus [Ms- (SiO2 /M2O)] values. The temperature dependent analysis was done by curing the samples at 60C and 80C. Similarly fly ash has been studied by activating with alkali hydroxides and alkali silicates. Under the same curing conditions the fly ash samples were evaluated to analyze the effects of added silicates for alkali activation.

The peak shifts in the FTIR explains the changes in the structural nature of the matrix and can be identified using the deconvolution technique. A strong correlation is found between the concentrations of silicate monomer in the activating position of the main Si-O-T (where T is Al/Si) stretching band in the FTIR spectrum, which

gives an indication of the relative changes in the Si/Al ratio. Also, the effect of the cation and silicate concentration in the activating solution has been discussed using the Fourier self deconvolution technique.

The main objective of this study is to investigate drying properties and plastic shrinkage cracking resistance of fresh cement-based pastes reinforced with fibers and textiles. Naturally occurring mineral wollastonite has been studied independently as well as in combination with AR-glass textile. A series of blended mixes with Portland cement and wollastonite nano-fibers were developed and tested under low vacuum conditions to simulate severe evaporation conditions and expedite the drying process causing plastic shrinkage cracks. Cumulative moisture loss, evaporation rates, and diffusivity were analyzed by means of a 2-stage diffusion simulation approach, developed previously in Arizona State University. Effect of fiber-matrix interaction on the transport properties of the composite were evaluated using the existing approach. Morphology of the cracked surface was investigated by the means of image analysis wherein length, width, area and density of the cracks were computed to help characterize the contribution of fiber and textile in the cracking phenomenon. Additionally, correlation between cumulative moisture loss and crack propagation was attempted. The testing procedures and associated analytical methods were applied to evaluate effectiveness of four wollastonite fiber sizes and also a hybrid reinforcement system with alkali-resistant glass (ARG) textile in improving shrinkage cracking related parameters. Furthermore, the experimental and analytical approach was extended to magnified version of the existing shrinkage testing set-up to study the size effect of these composites when subjected to matching drying conditions. Different restraining mechanisms were used to study the simulation of the cracking phenomena on a larger specimen. Paste and mortar formulations were developed to investigate size effect on shrinkage resistance of cementitious composites.

Concrete is the most widely used infrastructure material worldwide. Production of portland cement, the main binding component in concrete, has been shown to require significant energy and account for approximately 5-7% of global carbon dioxide production. The expected continued increased use of concrete over the coming decades indicates this is an ideal time to implement sustainable binder technologies. The current work aims to explore enhanced sustainability concretes, primarily in the context of limestone and flow. Aspects such as hydration kinetics, hydration product formation and pore structure add to the understanding of the strength development and potential durability characteristics of these binder systems. Two main strategies for enhancing this sustainability are explored in this work: (i) the use of high volume limestone in combination with other alternative cementitious materials to decrease the portland cement quantity in concrete and (ii) the use of geopolymers as the binder phase in concrete. The first phase of the work investigates the use of fine limestone as cement replacement from the perspective of hydration, strength development, and pore structure. The nature of the potential synergistic benefit of limestone and alumina will be explored. The second phase will focus on the rheological characterization of these materials in the fresh state, as well as a more general investigation of the rheological characterization of suspensions. The results of this work indicate several key ideas. (i) There is a potential synergistic benefit for strength, hydration, and pore structure by using alumina and in portland limestone cements, (ii) the limestone in these systems is shown to react to some extent, and fine limestone is shown to accelerate hydration, (iii) rheological characteristics of cementitious suspensions are complex, and strongly dependent on several key parameters including: the solid loading, interparticle forces, surface area of the particles present, particle size distribution of the particles, and rheological nature of the media in which the particles are suspended, and (iv) stress plateau method is proposed for the determination of rheological properties of concentrated suspensions, as it more accurately predicts apparent yield stress and is shown to correlate well with other viscoelastic properties of the suspensions.

The main objective of this study is to numerically investigate: (i) the ionic transport, especially chloride ion penetration into cementitious materials under imposed electric fields, and (ii) moisture transport through cracked concretes as a function of the crack geometry. Numerical methods were implemented to simulate the ionic transport process, based on coupling the Nernst-Planck equation and Poisson's equation to account for transport dominated by electromigration. This mathematical model was also modified to account for the chloride binding mechanism (physical and chemical trapping of chlorides by the cement hydrates) and the concentration dependence of the diffusion coefficient of each ion in the transport process. To validate the numerical model, experimental data from a companion work was used in this study. The non-steady state migration test, which is one of the common accelerated chloride ion transport test, is numerically simulated. The simulation provides a linear relationship between ionic concentration and ionic flux, which indicates that the diffusion part is negligible under a strong external voltage environment. The numerical models along with adjustments for the concentration-dependent diffusion coefficients, a pore structure factor (from electrical measurements) and chloride binding considerations are found to be successful in predicting the chloride penetration depth into plain and modified concretes under imposed electrical potentials. Moisture transport through cracked concrete was examined in the second part of this thesis. To better understand the crack's influence on the permeability, modified Louis' equation was chosen to relate the permeability with crack characteristics. 3D concrete crack models were developed using a MATLAB program with distinct crack tortuosities, roughnesses and sizes. As a comparison, Navier-Stokes equation and the Lattice Boltzmann method were also applied on the 3D model of the cracked concrete to evaluate their permeability. The methodology developed here is expected to be useful in understanding the influence of cracking on moisture transport, and when properly coupled with an ionic transport model that will be further developed, helps comprehensively understand the coupling effects of moisture and ionic transport on deterioration in concrete structures.

The demand for portland cement concrete is expected to increase over time. There is a need to develop a more sustainable cementitious systems in order to reduce the negative environmental impacts associated with ordinary portland cement (OPC) production. An attempt is made to investigate sustainable binder solutions through the use of alternative cementitious materials at high levels of volume replacement. Limestone, an abundant material is used as a filler in low water-to-powder concretes where a substantial fraction of the portland cement remains unhydrated. At high volume OPC replacement, 20% and 35%, the combination of limestone and an alumina source has been shown to improve mechanical and durability performance. At 20% OPC replacement levels the migration coefficient which is an indication of chloride penetration in concrete is lower than the OPC control mixture at 28 and 56 days of hydration. The use of limestone with a similar particle size distribution to that of the OPC is used in each of these blended systems. A 20% binary limestone blend provide similar strength to an OPC mortar at all ages and comparable transport properties to that of the OPC concrete. Fly ash and metakaolin are the two alumina sources for the ternary blended mixes with concrete. The metakaolin shows the highest increase in the amount of hydration products formed out of all the mixes, including calcium-silicate-hydrate and carboaluminate phases in combination with limestone powder. At both levels of replacement the metakaolin blends show a substantially lower migration coefficient which is contributed to the smaller pore sizes found in the metakaolin blends. The fracture response of these systems show that at all replacement levels the ductility of the systems increase indicated by the large critical crack tip opening displacement. The fracture toughness is the highest for the blend containing metakaolin indicative of the smaller pore sizes allowing more dissipation of energy. An attempt is made to relate all mechanical and durability parameters to the reaction products and pore-structure developing at later ages.

The main objective of this study is to investigate the behaviour and applications of strain hardening cement composites (SHCC). Application of SHCC for use in slabs of common configurations was studied and design procedures are prepared by employing yield line theory and integrating it with simplified tri-linear model developed in Arizona State University by Dr. Barzin Mobasher and Dr. Chote Soranakom. Intrinsic material property of moment-curvature response for SHCC was used to derive the relationship between applied load and deflection in a two-step process involving the limit state analysis and kinematically admissible displacements. For application of SHCC in structures such as shear walls, tensile and shear properties are necessary for design. Lot of research has already been done to study the tensile properties and therefore shear property study was undertaken to prepare a design guide. Shear response of textile reinforced concrete was investigated based on picture frame shear test method. The effects of orientation, volume of cement paste per layer, planar cross-section and volume fraction of textiles were investigated. Pultrusion was used for the production of textile reinforced concrete. It is an automated set-up with low equipment cost which provides uniform production and smooth final surface of the TRC. A 3-D optical non-contacting deformation measurement technique of digital image correlation (DIC) was used to conduct the image analysis on the shear samples by means of tracking the displacement field through comparison between the reference image and deformed images. DIC successfully obtained full-field strain distribution, displacement and strain versus time responses, demonstrated the bonding mechanism from perspective of strain field, and gave a relation between shear angle and shear strain.

Tall buildings are spreading across the globe at an ever-increasing rate (www.ctbuh.org). The global number of buildings 200m or more in height has risen from 286 to 602 in the last decade alone. The increasing complexity of building architecture poses unique challenges in the structural design of modern tall buildings. Hence, innovative structural systems need to be evaluated to create an economical design that satisfies multiple design criteria. Design using traditional trial-and-error approach can be extremely time-consuming and the resultant design uneconomical. Thus, there is a need for an efficient numerical optimization tool that can explore and generate several design alternatives in the preliminary design phase which can lead to a more desirable final design. In this study, we present the details of a tool that can be very useful in preliminary design optimization - finite element modeling, design optimization, translating design code requirements into components of the FE and design optimization models, and pre-and post-processing to verify the veracity of the model. Emphasis is placed on development and deployment of various FE models (static, modal and dynamic analyses; linear, beam and plate/shell finite elements), design optimization problem formulation (sizing, shape, topology and material selection optimization) and numerical optimization tools (gradient-based and evolutionary optimization methods) [Rajan, 2001]. The design optimization results of full scale three dimensional buildings subject to multiple design criteria including stress, serviceability and dynamic response are discussed.