Mechanics of Materials Commons^™

Application Of Multi-Scale Computational Techniques To Complex Materials Systems, Mujan N. Seif

Theses and Dissertations--Chemical and Materials Engineering

The applications of computational materials science are ever-increasing, connecting fields far beyond traditional subfields in materials science. This dissertation demonstrates the broad scope of multi-scale computational techniques by investigating multiple unrelated complex material systems, namely scandate thermionic cathodes and the metallic foam component of micrometeoroid and orbital debris (MMOD) shielding. Sc-containing "scandate" cathodes have been widely reported to exhibit superior properties compared to previous thermionic cathodes; however, knowledge of their precise operating mechanism remains elusive. Here, quantum mechanical calculations were utilized to map the phase space of stable, highly-faceted and chemically-complex W nanoparticles, accounting for both finite temperature and chemical …

Nano-Engineered Soft Magnets: Potential Application In Water Treatment, Hyperthermia And Molecular (Organic) Magnets, Yohannes Weldemariam Getahun

Open Access Theses & Dissertations

Scrutinizing the remarkable and tunable properties of magnetic materials at a nanoscale size "There's Plenty of Room at the Bottom..." Richard Feynman, this study attempts to find sustainable solutions to some of the deteriorating environmental, health, and energy problems the world is encountering. Due to their simple preparation, surface adaptability, and tunable magnetic and optical properties, magnetic nanoparticles have been extensively investigated in water treatment, cancer therapy, data storage, and more. However, relying on non-reusable and chemical-based treatment agents in water, complex and costly cancer treatment procedures and molecular magnets that operate far below room temperature limited those attempts from …

Synthesis And Consolidation Of Metal Oxide Nanocrystals Via Nonthermal Plasma, Austin Cendejas

McKelvey School of Engineering Theses & Dissertations

Nonthermal plasmas offer a unique nonequilibrium environment that has been leveraged in a wide variety of applications in the fields of material processing, lighting, and waste management to name a few. In all of these cases, the plasma serves as a source of high energy electrons, ions, reactive gas species, and radicals that interact in several ways with surfaces brought into contact with the plasma. Specifically, nonthermal plasmas have been shown to be very successful in achieving continuous, high-throughput, monodisperse nanocrystals of a wide variety of materials. The crystallinity of nanoparticles synthesized in nonthermal plasmas can be attributed to the …

Rational Design Of Composite Nanomaterials For Water Treatment Applications, Mariana Marcos-Hernandez

Open Access Theses & Dissertations

Water quantity and quality have been affected in communities all around the world due to population growth, pollution, changes in land use, and climate change. In order to cope with existing and anticipated water demands and shortages, the use of treated or reclaimed water is an ongoing alternative that has helped communities all over the world address this problem. The adaptation of nanotechnology to traditional water and wastewater treatment processes offers new opportunities in technological developments. Unique size-dependent properties such as: high surface to mass ratio, high reactivity, high sorption capacities, fast dissolution, superparamagnetism, among others, provide high-tech efficient materials …

Molecular Dynamics Simulations Of Self-Assemblies In Nature And Nanotechnology, Phu Khanh Tang

Dissertations, Theses, and Capstone Projects

Nature usually divides complex systems into smaller building blocks specializing in a few tasks since one entity cannot achieve everything. Therefore, self-assembly is a robust tool exploited by Nature to build hierarchical systems that accomplish unique functions. The cell membrane distinguishes itself as an example of Nature’s self-assembly, defining and protecting the cell. By mimicking Nature’s designs using synthetically designed self-assemblies, researchers with advanced nanotechnological comprehension can manipulate these synthetic self-assemblies to improve many aspects of modern medicine and materials science. Understanding the competing underlying molecular interactions in self-assembly is always of interest to the academic scientific community and industry. …

Multifunctional Polydopamine Nanomaterials For Biomedical And Environmental Applications, Hamed Gholami Derami

McKelvey School of Engineering Theses & Dissertations

Polydopamine (PDA), a synthetic and organic material, has emerged as a promising materialplatform for various applications in energy, environmental, and biomedical fields. PDA, formed by self-polymerization of dopamine, is rich in catechol and amine groups, which facilitate covalent conjugation and/or other non-covalent interactions with organic and inorganic materials. It is highly biocompatible, biodegradable, has broadband light absorption spectrum and excellent light-to-heat conversion efficiency. Also, it is easy to synthesize and functionalize. The combination of excellent characteristics of polydopamine-based nanomaterials, make them a promising adsorbent agent for environmental wastewater treatment and photothermal agent for biomedical applications. In the first half of …

Surface Modification Of Ii-Vi Semiconducting Nanocrystals, Calynn Morrison

Arts & Sciences Electronic Theses and Dissertations

This dissertation presents the compositional analysis of semiconductor materials by inductively coupled plasma optical emission spectroscopy (ICP-OES), a novel low-temperature shell growth precursor and installation pathway, and L-type for Z-type ligand exchange experiments conducted with four metal dithiocarbamate ligands. The techniques employed in the compositional analysis of semiconductor materials by inductively coupled plasma optical emission spectroscopy (ICP-OES) have a profound influence on the accuracy and reproducibility of the results. In Chapter 3, we describe methods for sample preparation, calibration, standard selection, and data collection. Specific protocols are suggested for the analysis of II-VI compounds and nanocrystals containing the elements Zn, …

Strengthening Mechanisms In Nanocrystalline Silver-Nickel Nanolayered Materials, Malcolm Ryan Pringle

Graduate College Dissertations and Theses

Among all metals, silver has the highest electrical conductivity but also is one of the softest materials under mechanical deformation. Therefore, developing means and methods for strengthening silver without reducing conductivity is critically important for its use as a conductive electrode material in various engineering applications such as solar cells and touchscreen displays. This thesis presents a molecular-dynamics simulation study of strengthening mechanisms by intercalating nanocrystalline silver films with amorphous nickel layers, characterizing the structure of nanolayered material prototypes obtained by sputtering deposition technique. The objectives of the thesis are three-fold: To study the effects of Ni layer thickness and …

Spectroscopic Investigations Of Excited Charge Carriers In Ii-Vi Nanoparticles, William Matthew Sanderson

Arts & Sciences Electronic Theses and Dissertations

The large absorption cross sections and the tunability of the energetic spacings between the states in the conduction (CB) and valence band (VB) within a semiconductor nanoparticle (NP) make them promising media for capturing electromagnetic radiation and converting it into charge carriers, or electricity. In photovoltaic devices that incorporate semiconductor NPs, it would be ideal if every photon could be absorbed by a NP and the carriers could be collected with perfect efficiency and without loss of energy. The relaxation pathways of the carriers within the NPs down to the band edge and their fate at the band edge contribute …

Multiscale Modeling Of Carbon Fibers/Graphene Nanoplatelets/Epoxy Hybrid Composites For Aerospace Applications, Hashim Al Mahmud

Dissertations, Master's Theses and Master's Reports

Significant research effort has been dedicated for decades to improve the mechanical properties of aerospace polymer-based composite materials. Lightweight epoxy-based composite materials have increasingly replaced the comparatively heavy and expensive metal alloys used in aeronautical and aerospace structural components. In particular, carbon fibers (CF)/graphene nanoplatelets (GNP)/epoxy hybrid composites can be used for this purpose owing to their high specific stiffness and strength. Therefore, this work has been completed to design, predict, and optimize the effective mechanical properties of CF/GNP/epoxy composite materials at different length scales using a multiscale modeling approach. The work-flow of modeling involves a first step of using …

Development Of Software Tools And Experimental In Situ Electron Spin Resonance For Characterizing The Magnetic And Electrocatalytic Properties Of Transition Metal Chalcogenide Crystals, Jose Armando Delgado

Open Access Theses & Dissertations

Studying the magnetic properties and crystal defects of transition metal chalcogenide crystals is of paramount importance for utilizing them for next generation spintronics devices and hydrogen evolution reaction catalysts. Hydrothermally grown transition metal chalcogenide nanocrystals (MoS2, Ru2S3, Rh2S3, Co2S8) were chosen as catalysts for the hydrogen evolution reaction due to their low dimensionality and previous utilization as catalysts for hydrodesulfurization. The relationship between crystal defect sites and catalytic activity must be discerned to maximize the efficiency of hydrogen production during the hydrogen evolution reaction. ESR spectroscopy was utilized as a spin sensitive technique to study the defects and local changes …

Fabrication, Development, And Characterization Of Hipco Swcnt - Alginate Hydrogel Composites For Cellular Product Applications, Fabian Armando Alvarez-Primo

Open Access Theses & Dissertations

In this study, we designed, synthesized, and characterized ultrahigh purity single-walled carbon nanotube (SWCNT)-alginate hydrogel composites. Among the parameters of importance in the formation of an alginate-based hydrogel composite with single-walled carbon nanotubes, are their varying degrees of purity, their particulate agglomeration and their dose-dependent correlation to cell viability, all of which have an impact on the resultant compositeâ??s efficiency and effectiveness towards biomedical applications. To promote their homogenous dispersion by preventing agglomeration of the SWCNT, at first, we used three different surfactants-sodium dodecyl sulfate (SDS-anionic), cetyltrimethylammonium bromide (CTAB-cationic), and Pluronic F108 (nonionic). After experimentation and corroboration through evidence obtained …

Defect Chemistry And Ion Intercalation During The Growth And Solid-State Transformation Of Metal Halide Nanocrystals, Bo Yin

McKelvey School of Engineering Theses & Dissertations

Abstract of the Dissertation

Defect Chemistry and Ion Intercalation During the Growth and Solid-State Transformation of Metal Halide Nanocrystals

Semiconductor metal halides as light-sensitive materials have applications in multiple areas, such as photographic film, antibacterial agents and photocatalysts. One focus of this dissertation is to achieve novel morphologies of ternary silver bromoiodide (AgBr1-xIx, 0

For the silver halide system, we demonstrate that the anion composition of AgBr1-xIx nanocrystals determines their shape through the introduction of twin defects as the nanocrystals are made more iodide-rich. AgBr1-xIx nanocrystals grow as single-phase, solid solutions with the rock salt crystal structure for anions compositions …

Tunable Electronic And Optical Properties Of Low-Dimensional Materials, Shiyuan Gao

Arts & Sciences Electronic Theses and Dissertations

Two-dimensional (2D) materials with single or a few atomic layers, such as graphene, hexagonal boron nitride (h-BN) and transition metal dichalcogenides (TMDCs), and the heterostructures or one-dimensional (1D) nanostructures they form, have attracted much attention recently as unique platforms for studying many condensed-matter phenomena and holds great potentials for nanoelectronics and optoelectronic applications. Apart from their unique intrinsic properties which has been intensively studied for over a decade by now, they also allow external control of many degrees of freedom, such as electrical gating, doping and layer stacking. In this thesis, I present a theoretical study of the electronic and …

High Strain Rate Dynamic Response Of Aluminum 6061 Micro Particles At Elevated Temperatures And Varying Oxide Thicknesses Of Substrate Surface, Carmine Taglienti

Masters Theses

Cold spray is a unique additive manufacturing process, where a large number of ductile metal micro particles are deposited to create new surface coatings or free-standing structures. Metallic particles are accelerated through a gas stream, reaching velocities of over 1 km/s. Accelerated particles experience a high-strain-rate microscopic ballistic collisions against a target substrate. Large amounts of kinetic energy results in extreme plastic deformation of the particles and substrate. Though the cold spray process has been in use for decades, the extreme material science behind the deformation of particles has not been well understood due to experimental difficulties arising from the …

Magnetic And Catalytic Properties Of Transition Metal Doped Mos2 Nanocrystals, Luis Martinez

Open Access Theses & Dissertations

Magnetism and catalytic activity of nanoscale layered two-dimensional (2D) transition metal dichalcogenides (TMDs) have gained an increasing research interest in the recent past. To broaden the current knowledge and understanding on this subject, in this work, together with my collaborators, I study the magnetic and electrocatalytic properties of hydrothermally grown pristine and transition metal doped (10% of Co, Ni, Fe and Mn) 2H-MoS2 nanosheets/nanocrystals (NCs), with the particle size of 25-30 nm. A broad range of experimental measurements such as x-ray diffraction, transmission electron microscopy, x-ray photo absorption spectroscopy, Raman spectroscopy, magnetic, catalytic and electron spin resonance have been employed …

Functional Bio-Nano Hybrids Through A Precise Control Of Interfacial Interactions At The Nanoscale, Sirimuvva Tadepalli

McKelvey School of Engineering Theses & Dissertations

During the course of evolution, proteins have evolved to perform exquisite functions including structural support, signal transduction, actuation, sensing, catalysis, trafficking, gating, light-harvesting, charge transfer, molecular recognition, self-assembly, self-organization, or combinations of two or more of these functions. A precise control and manipulation of the structure and function of proteins is conceivable with the advent of nanotechnology, which has facilitated the integration of nanomaterials with functional biomolecules to realize bio-nano hybrids with synergistically enhanced functionalities.

At the genesis of bionanotechnology, a paucity in the fundamental understanding of the bio-nano interfaces is a grave impediment to the progress of the field. …

Ac Susceptibility And Epr Investigations Of Superspin Dynamics In Manganese Oxide Nanoparticles, Mahesh Koirala

Open Access Theses & Dissertations

We have investigated the superspin dynamics of 5 nm and 10 nm mixed state Mn3O4 nanoparticles utilizing ac-susceptibility and electron paramagnetic resonance measurements. The out of phase component of the ac-susceptibility measurements show a magnetic anomaly below (T

Nanoscale Frictional Properties Of Nickel With One-Dimensional And Two-Dimensional Materials, Timothy K. Schlenger

Mechanical Engineering Undergraduate Honors Theses

When looking at the nanoscale, material interface interactions have been observed to exhibit particularly interesting properties. Our research looks into various combinations of carbyne and graphene atop a nickel block to look into the interface friction properties between them. Both the carbyne and graphene are tested using steered molecular dynamics (SMD) in sheering and peeling directions along the surface of the nickel block. These tests are then analyzed by comparing the magnitude of the acting force versus the displacement of the carbon allotrope sample across the nickel block. It is found that as the width of a carbon allotrope sample …

Implementation Of New System For Oxygen Generation And Carbon Dioxide Removal, Angelo Peter Karavolos

Open Access Theses & Dissertations

This research effort develops an integrated system for CO2 removal and O2 production. A unique material, dodeca-tungsto-phosphoric acid (H3PO4W12O3; henceforth referred to as DTPA) is mixed with tetra-ethyl-ortho-silicate Si(OC2H5)4 or TEOS. This mixture exhibits unique properties of heat absorption and high electrical conductivity. In the system described herein, the DTPA resides within a cross linked arrangement of TEOS. The DTPA furnishes a source of O2, while the TEOS furnishes structural support for the large DTPA crystals. In addition, the large amount of H2O within the crystal also adsorbs CO2. It can also be cross-linked with other polymers such as polycarbonate, …

Liquid-Phase Exfoliation Of Two-Dimensional Graphite For Ink-Jet Printing, Monica Michel

Open Access Theses & Dissertations

Over the last decade, the study of two-dimensional (2D) materials has seen an incredible growth due to their unique thermal, mechanical and electronic properties. Solution phase manufacturing offers a way in which they can be produced at large scale by creating dispersions from the exfoliated material. Once created, different options for assembling devices exist. One technique for large scale manufacturing of materials in this form is ink-jet printing, which is a form of additive manufacturing that has proven to be attractive for the printed electronics industry. One challenge that ink-jet printing still faces is the shortage of inks with appropriate …

Investigating The Influence Of Gold Nanoparticles On The Photocatalytic And Catalytic Reactivity Of Porous Tungsten Oxide Microparticles, Daniel P. Depuccio

Graduate College Dissertations and Theses

Tungsten oxide (WO3) is a semiconducting transition metal oxide with interesting electronic, structural, and chemical properties that have been exploited in applications including catalysis, gas sensing, electrochromic displays, and solar energy conversion. Nanocrystalline WO3 can absorb visible light to catalyze heterogeneous photooxidation reactions. Also, the acidity of the WO3 surface makes this oxide a good thermal catalyst in the dehydration of alcohols to various industrially relevant chemicals. This dissertation explores the photocatalytic and thermal catalytic reactivity of nanocrystalline porous WO3 microparticles. Furthermore, investigations into the changes in WO3 reactivity are carried out after modifying the porous WO3 particles with gold …

Structural, Dielectric, And Ferroelectric Characterization Of Lead-Free Calcium-Cerium Co-Doped Batio3 Ceramics, Juan Alberto Duran

Open Access Theses & Dissertations

Structure, morphology, and regulation of the dielectric properties via close-composition intervals is demonstrated for variable-cerium, constant-calcium co-doped barium titanate (Ba0.80Ca0.20CeyTi1-yO3; y=0.0-0.25; referred to BCCT). The effect of variable Ce-content on the structure and dielectric properties of BCCT is investigated. X-ray diffraction spectra confirms the studied samples are mainly in BT tetragonal phase with a small secondary phase detected as CaTiO3 in BCCT for y = 0.20 and 0.25. However, the lattice parameter reduction was evident with increasing Ce-content. Composition-driven dielectric constant leap (4,000-5,500) was observed from intrinsic BCT to BCCT for (y = 0.0-0.04). The temperature dependent dielectric constant showed …

Characterization In 2d Sulfides And Graphene Composites For Sensing Applications, Alberto Delgado

Open Access Theses & Dissertations

In this work, we have evaluated 2D layered material composites for opto-electro-mechanical sensing applications. In particular, we have focused on TMDCs and graphite and studied the effects of chemical liquid exfoliation on the structural characteristics of the 2D layered materials, through particle size, x-ray diffraction, Raman and surface area analysis. An approach was developed to combine the solution-processed dispersion with organic and inorganic matrix materials for forming the composites. From Raman Spectroscopy of the ultra-sonicated samples, the I2D/IG>2 for graphite, and for MoS2 the difference between the A1g and E2g peak was 22.85cm-1, consistent with few layer 2D MoS2. …

Synthesis, Device Fabrication, And Characterization Of Two-Dimensional Molybdenum Disulfide, Gustavo Alberto Lara Saenz

Open Access Theses & Dissertations

The miniaturization of electronic devices according to Moore's Law has been propelled by the continuous demand for faster and smaller devices which continue to advance technology. One recent contribution to this trend was the isolation and characterization of one atom thick of graphite, known as graphene, which led to the Nobel Prize in physics in 2010 being awarded to Andre Geim and Konstantin Novoselov. Graphene and its related nanocarbon derivatives have exceptional mechanical, thermal, optical and electronic properties, making them a potential candidate for electronics and optoelectronics applications. However, this material has no intrinsic bandgap and complicated processes are required …

Intrinsic And Metal-Doped Gallium Oxide Based High-Temperature Oxygen Sensors For Combustion Processes, Ernesto Javier Rubio

Open Access Theses & Dissertations

Currently, there is enormous interest in research, development and optimization of the combustion processes for energy harvesting. Recent statistical and economic analyses estimated that by improving the coal-based firing/combustion processes in the power plants, savings up to ~$450-500 million yearly can be achieved. Advanced sensors and controls capable of withstanding extreme environments such as high temperatures, highly corrosive atmospheres, and high pressures are critical to such efficiency enhancement and cost savings. For instance, optimization of the combustion processes in power generation systems can be achieved by sensing, monitoring and control of oxygen, which is a measure of the completeness of …

Failure Simulations At Multiple Length Scales In High Temperature Structural Alloys, Chao Pu

Doctoral Dissertations

A number of computational methodologies have been developed to investigate the deformation and damage mechanism of various structural materials at different length scale and under extreme loading conditions, and also to provide insights in the development of high-performance materials.

In microscopic material behavior and failure modes, polycrystalline metals of interest include heterogeneous deformation field due to crystalline anisotropy, inter/intra grain or phase and grain boundary interactions. Crystal plasticity model is utilized to simulate microstructure based polycrystalline materials, and micro-deformation information, such as lattice strain evolution, can be captured based on crystal plasticity finite element modeling (CPFEM) in ABAQUS. The comparison …

Traction-Separation Relationships For Hydrogen-Induced Grain Boundary Embrittlement In Nickel Via Molecular Dynamics Simulations, Wesley Allen Barrows

Graduate Theses and Dissertations

The deleterious effects of atomic and molecular hydrogen on the mechanical properties of metals have long been observed. Although several theories exist describing the mechanisms by which hydrogen negatively influences the failure of materials, a consensus has yet to be reached regarding the exact mechanism or combination of mechanisms. Two mechanisms have gained support in explaining hydrogen’s degradative role in non-hydride forming metals: hydrogen-enhanced localized plasticity and hydrogen-enhanced decohesion. Yet, the interplay between these mechanisms and microstructure in metallic materials has not been explained. Accordingly, for this thesis, the three main objectives are: (i) to develop a numerical methodology to …

Highly-Selective Chemiresistive Sensing And Analysis Of Vapors Using Functionalized Nanotubes, Deon Hines

Dissertations, Theses, and Capstone Projects

Specifically, the project involves the development of a diversified array of nanostructured gas-sensors comprised of selectively, novel surface-functionalized carbon nanotubes (for analyte selectivity by virtue of functionality). Harnessing carbon nanotubes with various electron withdrawing and donating groups help in determining their affinity toward certain prognostic gaseous markers thus increasing specificity of such created sensors. We have devised synthetic routes that have led to the facile production of covalently polyfunctionalized nanotubes in high yield. Seven carbon nanotube analogues were systematically considered and then chemically synthesized, from pristine single-walled nanotubes (SWNT's), for use as the main component of sensory units that was …

The Interaction Mechanisms Of A Screw Dislocation With A Defective Coherent Twin Boundary In Copper, Qiongjiali Fang

Graduate College Dissertations and Theses

Σ3{111} coherent twin boundary (CTB) in face-centered-cubic (FCC) metals and alloys have been regarded as an efficient way to simultaneously increase strength and ductility at the nanoscale. Extensive study of dislocation-CTB interaction has been carried out by a combination of computer simulations, experiments and continuum theory. Most of them, however, are based on the perfect CTB assumption. A recent study [Wang YM, Sansoz F, LaGrange T, et al. Defective twin boundaries in nanotwinned metals. Nat Mater. 2013;12(8):697-702.] has revealed the existence of intrinsic kink-like defects in CTBs of nanotwinned copper through nanodiffraction mapping technique, and has confirmed the effect of …