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- All Subjects: Materials Science
- All Subjects: engineering
- Creators: Neithalath, Narayanan
- Status: Published
Description
Fuel cells, particularly solid oxide fuel cells (SOFC), are important for the future of greener and more efficient energy sources. Although SOFCs have been in existence for over fifty years, they have not been deployed extensively because they need to be operated at a high temperature (∼1000 °C), are expensive, and have slow response to changes in energy demands. One important need for commercialization of SOFCs is a lowering of their operating temperature, which requires an electrolyte that can operate at lower temperatures. Doped ceria is one such candidate. For this dissertation work I have studied different types of doped ceria to understand the mechanism of oxygen vacancy diffusion through the bulk. Doped ceria is important because they have high ionic conductivities thus making them attractive candidates for the electrolytes of solid oxide fuel cells. In particular, I have studied how the ionic conductivities are improved in these doped materials by studying the oxygen-vacancy formations and migrations. In this dissertation I describe the application of density functional theory (DFT) and Kinetic Lattice Monte Carlo (KLMC) simulations to calculate the vacancy diffusion and ionic conductivities in doped ceria. The dopants used are praseodymium (Pr), gadolinium (Gd), and neodymium (Nd), all belonging to the lanthanide series. The activation energies for vacancy migration between different nearest neighbor (relative to the dopant) positions were calculated using the commercial DFT code VASP (Vienna Ab-initio Simulation Package). These activation energies were then used as inputs to the KLMC code that I co-developed. The KLMC code was run for different temperatures (673 K to 1073 K) and for different dopant concentrations (0 to 40%). These simulations have resulted in the prediction of dopant concentrations for maximum ionic conductivity at a given temperature.
ContributorsAnwar, Shahriar (Author) / Adams, James B (Thesis advisor) / Crozier, Peter (Committee member) / Krause, Stephen (Committee member) / Arizona State University (Publisher)
Created2011
Description
Alkali-activated aluminosilicates, commonly known as "geopolymers", are being increasingly studied as a potential replacement for Portland cement. These binders use an alkaline activator, typically alkali silicates, alkali hydroxides or a combination of both along with a silica-and-alumina rich material, such as fly ash or slag, to form a final product with properties comparable to or better than those of ordinary Portland cement. The kinetics of alkali activation is highly dependent on the chemical composition of the binder material and the activator concentration. The influence of binder composition (slag, fly ash or both), different levels of alkalinity, expressed using the ratios of Na2O-to-binders (n) and activator SiO2-to-Na2O ratios (Ms), on the early age behavior in sodium silicate solution (waterglass) activated fly ash-slag blended systems is discussed in this thesis. Optimal binder composition and the n values are selected based on the setting times. Higher activator alkalinity (n value) is required when the amount of slag in the fly ash-slag blended mixtures is reduced. Isothermal calorimetry is performed to evaluate the early age hydration process and to understand the reaction kinetics of the alkali activated systems. The differences in the calorimetric signatures between waterglass activated slag and fly ash-slag blends facilitate an understanding of the impact of the binder composition on the reaction rates. Kinetic modeling is used to quantify the differences in reaction kinetics using the Exponential as well as the Knudsen method. The influence of temperature on the reaction kinetics of activated slag and fly ash-slag blends based on the hydration parameters are discussed. Very high compressive strengths can be obtained both at early ages as well as later ages (more than 70 MPa) with waterglass activated slag mortars. Compressive strength decreases with the increase in the fly ash content. A qualitative evidence of leaching is presented through the electrical conductivity changes in the saturating solution. The impact of leaching and the strength loss is found to be generally higher for the mixtures made using a higher activator Ms and a higher n value. Attenuated Total Reflectance-Fourier Transform Infrared Spectroscopy (ATR-FTIR) is used to obtain information about the reaction products.
ContributorsChithiraputhiran, Sundara Raman (Author) / Neithalath, Narayanan (Thesis advisor) / Rajan, Subramaniyam D (Committee member) / Mobasher, Barzin (Committee member) / Arizona State University (Publisher)
Created2012
Description
The alkali activation of aluminosilicate materials as binder systems derived from industrial byproducts have been extensively studied due to the advantages they offer in terms enhanced material properties, while increasing sustainability by the reuse of industrial waste and byproducts and reducing the adverse impacts of OPC production. Fly ash and ground granulated blast furnace slag are commonly used for their content of soluble silica and aluminate species that can undergo dissolution, polymerization with the alkali, condensation on particle surfaces and solidification. The following topics are the focus of this thesis: (i) the use of microwave assisted thermal processing, in addition to heat-curing as a means of alkali activation and (ii) the relative effects of alkali cations (K or Na) in the activator (powder activators) on the mechanical properties and chemical structure of these systems. Unsuitable curing conditions instigate carbonation, which in turn lowers the pH of the system causing significant reductions in the rate of fly ash activation and mechanical strength development. This study explores the effects of sealing the samples during the curing process, which effectively traps the free water in the system, and allows for increased aluminosilicate activation. The use of microwave-curing in lieu of thermal-curing is also studied in order to reduce energy consumption and for its ability to provide fast volumetric heating. Potassium-based powder activators dry blended into the slag binder system is shown to be effective in obtaining very high compressive strengths under moist curing conditions (greater than 70 MPa), whereas sodium-based powder activation is much weaker (around 25 MPa). Compressive strength decreases when fly ash is introduced into the system. Isothermal calorimetry is used to evaluate the early hydration process, and to understand the reaction kinetics of the alkali powder activated systems. A qualitative evidence of the alkali-hydroxide concentration of the paste pore solution through the use of electrical conductivity measurements is also presented, with the results indicating the ion concentration of alkali is more prevalent in the pore solution of potassium-based systems. The use of advanced spectroscopic and thermal analysis techniques to distinguish the influence of studied parameters is also discussed.
ContributorsChowdhury, Ussala (Author) / Neithalath, Narayanan (Thesis advisor) / Rajan, Subramanium D. (Committee member) / Mobasher, Barzin (Committee member) / Arizona State University (Publisher)
Created2013
Description
Concrete design has recently seen a shift in focus from prescriptive specifications to performance based specifications with increasing demands for sustainable products. Fiber reinforced composites (FRC) provides unique properties to a material that is very weak under tensile loads. The addition of fibers to a concrete mix provides additional ductility and reduces the propagation of cracks in the concrete structure. It is the fibers that bridge the crack and dissipate the incurred strain energy in the form of a fiber-pullout mechanism. The addition of fibers plays an important role in tunnel lining systems and in reducing shrinkage cracking in high performance concretes. The interest in most design situations is the load where cracking first takes place. Typically the post crack response will exhibit either a load bearing increase as deflection continues, or a load bearing decrease as deflection continues. These behaviors are referred to as strain hardening and strain softening respectively. A strain softening or hardening response is used to model the behavior of different types of fiber reinforced concrete and simulate the experimental flexural response. Closed form equations for moment-curvature response of rectangular beams under four and three point loading in conjunction with crack localization rules are utilized. As a result, the stress distribution that considers a shifting neutral axis can be simulated which provides a more accurate representation of the residual strength of the fiber cement composites. The use of typical residual strength parameters by standards organizations ASTM, JCI and RILEM are examined to be incorrect in their linear elastic assumption of FRC behavior. Finite element models were implemented to study the effects and simulate the load defection response of fiber reinforced shotcrete round discrete panels (RDP's) tested in accordance with ASTM C-1550. The back-calculated material properties from the flexural tests were used as a basis for the FEM material models. Further development of FEM beams were also used to provide additional comparisons in residual strengths of early age samples. A correlation between the RDP and flexural beam test was generated based a relationship between normalized toughness with respect to the newly generated crack surfaces. A set of design equations are proposed using a residual strength correction factor generated by the model and produce the design moment based on specified concrete slab geometry.
ContributorsBarsby, Christopher (Author) / Mobasher, Barzin (Thesis advisor) / Rajan, Subramaniam D. (Committee member) / Neithalath, Narayanan (Committee member) / Arizona State University (Publisher)
Created2011
Description
Ultra-concealable multi-threat body armor used by law-enforcement is a multi-purpose armor that protects against attacks from knife, spikes, and small caliber rounds. The design of this type of armor involves fiber-resin composite materials that are flexible, light, are not unduly affected by environmental conditions, and perform as required. The National Institute of Justice (NIJ) characterizes this type of armor as low-level protection armor. NIJ also specifies the geometry of the knife and spike as well as the strike energy levels required for this level of protection. The biggest challenges are to design a thin, lightweight and ultra-concealable armor that can be worn under street clothes. In this study, several fundamental tasks involved in the design of such armor are addressed. First, the roles of design of experiments and regression analysis in experimental testing and finite element analysis are presented. Second, off-the-shelf materials available from international material manufacturers are characterized via laboratory experiments. Third, the calibration process required for a constitutive model is explained through the use of experimental data and computer software. Various material models in LS-DYNA for use in the finite element model are discussed. Numerical results are generated via finite element simulations and are compared against experimental data thus establishing the foundation for optimizing the design.
ContributorsVokshi, Erblina (Author) / Rajan, Subramaniam D. (Thesis advisor) / Neithalath, Narayanan (Committee member) / Mobasher, Barzin (Committee member) / Arizona State University (Publisher)
Created2012
Description
Titanium dioxide is an essential material under research for energy and environmental applications, chiefly through its photocatalytic properties. These properties allow it to be used for water-splitting, detoxification, and photovoltaics, in addition to its conventional uses in pigmentation and sunscreen. Titanium dioxide exists in several polymorphic structures, of which the most common are rutile and anatase. We focused on anatase for the purposes of this research, due to its promising results for hydrolysis.
Anatase exists often in its reduced form (TiO2-x), enabling it to perform redox reactions through the absorption and release of oxygen into/from the crystal lattice. These processes result in structural changes, induced by defects in the material, which can theoretically be observed using advanced characterization methods. In situ electron microscopy is one of such methods, and can provide a window into these structural changes. However, in order to interpret the structural evolution caused by defects in materials, it is often necessary and pertinent to use atomistic simulations to compare the experimental images with models.
In this thesis project, we modeled the defect structures in anatase, around oxygen vacancies and at surfaces, using molecular dynamics, benchmarked with density functional theory. Using a “reactive” forcefield designed for the simulation of interactions between anatase and water that can model and treat bonding through the use of bond orders, different vacancy structures were analyzed and simulated. To compare these theoretical, generated models with experimental data, the “multislice approach” to TEM image simulation was used. We investigated a series of different vacancy configurations and surfaces and generated fingerprints for comparison with TEM experiments. This comparison demonstrated a proof of concept for a technique suggesting the possibility for the identification of oxygen vacancy structures directly from TEM images. This research aims to improve our atomic-level understanding of oxide materials, by providing a methodology for the analysis of vacancy formation from very subtle phenomena in TEM images.
Anatase exists often in its reduced form (TiO2-x), enabling it to perform redox reactions through the absorption and release of oxygen into/from the crystal lattice. These processes result in structural changes, induced by defects in the material, which can theoretically be observed using advanced characterization methods. In situ electron microscopy is one of such methods, and can provide a window into these structural changes. However, in order to interpret the structural evolution caused by defects in materials, it is often necessary and pertinent to use atomistic simulations to compare the experimental images with models.
In this thesis project, we modeled the defect structures in anatase, around oxygen vacancies and at surfaces, using molecular dynamics, benchmarked with density functional theory. Using a “reactive” forcefield designed for the simulation of interactions between anatase and water that can model and treat bonding through the use of bond orders, different vacancy structures were analyzed and simulated. To compare these theoretical, generated models with experimental data, the “multislice approach” to TEM image simulation was used. We investigated a series of different vacancy configurations and surfaces and generated fingerprints for comparison with TEM experiments. This comparison demonstrated a proof of concept for a technique suggesting the possibility for the identification of oxygen vacancy structures directly from TEM images. This research aims to improve our atomic-level understanding of oxide materials, by providing a methodology for the analysis of vacancy formation from very subtle phenomena in TEM images.
ContributorsShindel, Benjamin Noam (Author) / Crozier, Peter (Thesis director) / Anwar, Shahriar (Committee member) / Singh, Arunima (Committee member) / Materials Science and Engineering Program (Contributor) / Barrett, The Honors College (Contributor)
Created2019-05
Description
The vastly growing field of supercomputing is in dire need of a new measurement system to optimize JMRAM (Josephson junction magnetoresistive random access memory) devices. To effectively measure these devices, an ultra-low-noise, low cost cryogenic dipping probe with a dynamic voltage range is required. This dipping probe has been designed by ASU with <100 nVp-p noise, <10 nV offsets, 10 pV to 16 mV voltage range, and negligible thermoelectric drift. There is currently no other research group or company that can currently match both these low noise levels and wide voltage range. Two different dipping probes can be created with these specifications: one for high-use applications and one for low-use applications. The only difference between these probes is the outer shell; the high-use application probe has a shell made of G-10 fiberglass for a higher price, and the low-use application probe has a shell made of AISI 310 steel for a lower price. Both types of probes can be assembled in less than 8 hours for less than $2,500, requiring only soldering expertise. The low cost and short time to create these probes makes wide profit margins possible. The market for these cryogenic dipping probes is currently untapped, as most research groups and companies that use these probes build their own, which allows for rapid business growth. These potential consumers can be easily reached by marketing these probes at superconducting conferences. After several years of selling >50 probes, mass production can easily become possible by hiring several technicians, and still maintaining wide profit margins.
ContributorsHudson, Brooke Ashley (Author) / Adams, James (Thesis director) / Anwar, Shahriar (Committee member) / Materials Science and Engineering Program (Contributor) / W. P. Carey School of Business (Contributor) / Barrett, The Honors College (Contributor)
Created2016-05
Description
Over the past few years, research into the use of doped diamond in electronics has seen an exponential growth. In the course of finding ways to reduce the contact resistivity, nanocarbon materials have been an interesting focus. In this work, the transfer length method (TLM) was used to investigate Ohmic contact properties using the tri-layer stack Ti/Pt/Au on nitrogen-doped n-type conducting nano-carbon (nanoC) layers grown on (100) diamond substrates. The nanocarbon material was characterized using Secondary Ion Mass Spectrometry (SIMS), Scanning electron Microscopy (SEM) X-ray diffraction (XRD), Raman scattering and Hall effect measurements to probe the materials characteristics. Room temperature electrical measurements were taken, and samples were annealed to observe changes in electrical conductivity. Low specific contact resistivity values of 8 x 10^-5 Ωcm^2 were achieved, which was almost two orders of magnitude lower than previously reported values. The results were attributed to the increased nitrogen incorporation, and the presence of electrically active defects which leads to an increase in conduction in the nanocarbon. Further a study of light phosphorus doped layers using similar methods with Ti/Pt/Au contacts again yielded a low contact resistivity of about 9.88 x 10^-2 Ωcm^2 which is an interesting prospect among lightly doped diamond films for applications in devices such as transistors. In addition, for the first time, hafnium was substituted for Ti in the contact stack (Hf/Pt/Au) and studied on nitrogen doped nanocarbon films, which resulted in low contact resistivity values on the order of 10^-2 Ωcm^2. The implications of the results were discussed, and recommendations for improving the experimental process was outlined. Lastly, a method for the selective area growth of nanocarbon was developed and studied and the results provided an insight into how different characterizations can be used to confirm the presence of the nanocrystalline diamond material, the limitations due to the film thickness was explored and ideas for future work was proposed.
ContributorsAmonoo, Evangeline Abena (Author) / Thornton, Trevor (Thesis advisor) / Alford, Terry L (Thesis advisor) / Anwar, Shahriar (Committee member) / Theodore, David (Committee member) / Arizona State University (Publisher)
Created2023
Description
Composites are replacing conventional materials in aerospace applications due to their light weight, non-corrosiveness, and high specific strength. This thesis aims to characterize the input data for IM7-8552 unidirectional composite to support MAT213, an orthotropic elasto-plastic damage material model and MAT_186, a mixed mode cohesive zone model used to model delamination. MAT_213 in conjunction with MAT_186 can be used to predict the behavior of composite under crush and impact loads including delamination. MAT_213 requires twelve sets of stress-strain curves, direction-dependent material constants, and flow rule coefficients as input. All the necessary inputs are obtained through the post-processing of a total of twelve distinct quasi-static and room temperature (QS-RT) experiments. MAT_186 is driven by a set of Mode I and Mode II fracture parameters and traction separation laws, a constitutive law that derives the relationship between stresses and relative displacements at integration points of cohesive elements. Obtaining cohesive law parameters experimentally is a tedious process as it requires close monitoring of the crack length during the test, which is a difficult task to achieve with accuracy even after using sophisticated equipment such as Digital Image Correlation (DIC). In this thesis, a numerical inverse analysis method to precisely predict these parameters by using finite element analysis with cohesive zone modeling and response surface methodology (RSM) is proposed. Three steps comprise RSM. The process in Step 1 involves calculating the root mean square error between the finite element and experimental load-displacement curves to produce the response surface. In step 2, the response surface is fitted with a second-order polynomial using the Levenberg-Marquardt algorithm. In step 3, an optimization problem is solved by minimizing the fitted function to find the optimum cohesive zone parameters. Finally, the obtained input for MAT_213 and MAT_186 material models is validated by performing a quasi-isotropic tension test simulation.
ContributorsRaihan, Mohammed (Author) / Rajan, Subramaniam (Thesis advisor) / Neithalath, Narayanan (Committee member) / Hoover, Christian (Committee member) / Yellavajjala, Ravi (Committee member) / Arizona State University (Publisher)
Created2023
Description
Concrete develops strength rapidly after mixing and is highly influenced by temperature and curing process. The material characteristics and the rate of property development, along with the exposure conditions influences volume change mechanisms in concrete, and the cracking propensity of the mixtures. Furthermore, the structure geometry (due to restraint as well as the surface area-to-volume ratio) also influences shrinkage and cracking. Thus, goal of this research is to better understand and predict shrinkage cracking in concrete slab systems under different curing conditions. In this research, different concrete mixtures are evaluated on their propensity to shrink based on free shrinkage and restrained shrinkage tests.Furthermore, from the data obtained from restrained ring test, a casted slab is measured for shrinkage. Effects of different orientation of restraints are studied and compared to better understand the shrinking behavior of the concrete mixtures. The results show that the maximum shrinkage is near the edges of the slab and decreases towards the center. Shrinkage near the edges with no restraint is found out to be more than the shrinkage towards the edges with restraining effects.
ContributorsNimbalkar, Atharwa Samir (Author) / Neithalath, Narayanan (Thesis advisor) / Mobasher, Barzin (Thesis advisor) / Rajan, Subramaniam (Committee member) / Arizona State University (Publisher)
Created2023