Engineering Science and 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 …

A Computational Exploration Of The Scandate Cathode Surface, Shankar Miller-Murthy

Theses and Dissertations--Chemical and Materials Engineering

The exact surface configuration of scandate cathodes has been a point of contention for the materials community for a long time. Without proper understanding of it and the related structures and emission mechanisms, scandate cathodes remain patchy and unreliable emitters. Thus, density functional theory techniques were applied to various potential surface arrangements and found that there are several low-energy surfaces with low work functions that incorporate a scandium interlayer between tungsten and oxygen or otherwise have a scandium-on-tungsten structure. Furthermore, it was discovered that adding a monolayer of scandium directly to a tungsten surface is surprisingly favorable, thermodynamically. While none …

Fabrication, Characterization And Applications Of Highly Conductive Wet-Spun Pedot:Pss Fibers, Ruben Sarabia Riquelme

Theses and Dissertations--Chemical and Materials Engineering

Smart electronic textiles cross conventional uses to include functionalities such as light emission, health monitoring, climate control, sensing, storage and conversion of energy, etc. New fibers and yarns that are electrically conductive and mechanically robust are needed as fundamental building blocks for these next generation textiles.

Conjugated polymers are promising candidates in the field of electronic textiles because they are made of earth-abundant, inexpensive elements, have good mechanical properties and flexibility, and can be processed using low-cost large-scale solution processing methods. Currently, the main method to fabricate electrically conductive fibers or yarns from conjugated polymers is the deposition of the …

Mechanical Properties And Degradation Of High Capacity Battery Electrodes: Fundamental Understanding And Coping Strategies, Yikai Wang

Theses and Dissertations--Chemical and Materials Engineering

Rechargeable lithium ion and lithium (Li) metal batteries with high energy density and stability are in high demand for the development of electric vehicles and smart grids. Intensive efforts have been devoted to developing high capacity battery electrodes. However, the known high capacity electrode materials experience fast capacity fading and have limited cycle life due to electromechanical degradations, such as fracture of Si-based electrodes and dendrite growth in Li metal electrodes. A fundamental understanding of electromechanical degradation mechanisms of high capacity electrodes will provide insights into strategies for improving their electrochemical performance. Thus, this dissertation focuses on mechanical properties, microstructure …

Synthesis, Design, And Evaluation Of The Fluorescent Detection Of Polychlorinated Biphenyls(Pcbs) In Aqueous System, Irfan Ahmad

Theses and Dissertations--Chemical and Materials Engineering

The exposure to halogenated persistent organic pollutants (POPs), such as polychlorinated biphenyls (PCBs), has been linked to numerous inflammatory diseases, including diabetes, cancer and lowered immune response. PCBs have low solubility in water, and they interact with other contaminants, making their detection quite challenging. While, there have been several attempts at improving the ease of detection and sensing of PCBs, gas chromatography-mass spectrometry (GC-MS) remains the gold standard. However, despite its ubiquitous use, GC-MS is a challenging technique that requires high skill and careful sample preparation, which are time-consuming and costly. As such, there is still a need to develop …

First-Principles Studies Of Structure-Property Relationships: Enabling Design Of Functional Materials, Qunfei Zhou

Theses and Dissertations--Chemical and Materials Engineering

First-principles calculations based on quantum mechanics have been proved to be powerful for accurately regenerating experimental results, uncovering underlying myths of experimental phenomena, and accelerating the design of innovative materials. This work has been motivated by the demand to design next-generation thermionic emitting cathodes and techniques to allow for synthesis of photo-responsive polymers on complex surfaces with controlled thickness and patterns. For Os-coated tungsten thermionic dispenser cathodes, we used first-principles methods to explore the bulk and surface properties of W-Os alloys in order to explain the previously observed experimental phenomena that thermionic emission varies significantly with W-Os alloy composition. Meanwhile, …

Microindentation Of Bi57in26sn17 Lead-Free Alloy, Ruiting Zhao

Theses and Dissertations--Chemical and Materials Engineering

There is great need to understand the mechanical properties of lead-free alloys—an alternative of lead-based alloys—to address the environmental problems associated with the use of lead-based materials in microelectronics. In this work, the microstructures of Bi57In26Sn17 lead-free alloy were examined using Optical Microscopy and Energy Dispersive X-ray Spectroscopy analysis. The micro-indentation technique was used to study the mechanical properties of Bi57In26Sn17 lead-free alloy. The experimental results of the hardness and contact modulus were presented and discussed. Local creep during the indentation was observed from the load-displacement curves. The Vickers hardness (HV) increases with the decrease of the indentation depth, suggesting …

Finite Element Analysis Of The Contact Deformation Of Piezoelectric Materials, Ming Liu

Theses and Dissertations--Chemical and Materials Engineering

Piezoelectric materials in the forms of both bulk and thin-film have been widely used as actuators and sensors due to their electromechanical coupling. The characterization of piezoelectric materials plays an important role in determining device performance and reliability. Instrumented indentation is a promising method for probing mechanical as well as electrical properties of piezoelectric materials.

The use of instrumented indentation to characterize the properties of piezoelectric materials requires analytical relations. Finite element methods are used to analyze the indentation of piezoelectric materials under different mechanical and electrical boundary conditions.

For indentation of a piezoelectric half space, a three-dimensional finite element …