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- All Subjects: Density Functional Theory
- Creators: Anwar, Shahriar
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
How can we change what it means to be a human? Products can be used that will allow for near-instantaneous communication with one’s friends and family wherever they are: and the newest devices do not have to be even carried around, as they can be worn instead. Wearable electronics are quickly becoming very popular, with 232.0 million wearable devices sold in 2015. This report provides an overview of current and developing wearable devices, investigates the characteristics of the average buyer for these different types of devices. Finally, marketing strategies are suggested. This work was completed in conjunction with a capstone project with Intel, where three objectives were achieved: First, a universal strain tester that could strain samples cyclically in a manner similar to the body was designed. This equipment was especially designed to be flexible in the testing conditions it could be exposed to, so samples could be tested at elevated temperatures or even underwater. Next, dogbone shaped samples for the testing of Young’s Modulus and elongation to failure were produced, and the cut quality of laser, water-jet, and die-cutting was compared in order to select the most defect-free method for reliable testing. Polydimethylsiloxane (PDMS) is a fantastic candidate material for wearable electronics, however there is some discrepancies in the literature—such as from Eleni et. al—about the impact of ultraviolet radiation on the mechanical properties. By conducting accelerated aging tests simulating up to five years exposure to the sun, it was determined that ultraviolet-induced cross-linking of the polymer chains does occur, leading to severe embrittlement (strain to failure reduced from 3.27 to 0.06 in some cases, reduction to approximately 0.21 on average). As simulated tests of possible usage conditions required strains of at least 0.50-0.70, a variety of solutions were suggested to reduce this embrittlement. This project can lead to standardization of wearables electronics testing methods for more reliable predictions about the device behavior, whether that device is a simple pedometer or something that allows the visually impaired to “see”, such as Toyota’s Blaid.
ContributorsNiebroski, Alexander Wayne (Author) / Adams, James (Thesis director) / Anwar, Shahriar (Committee member) / Materials Science and Engineering Program (Contributor) / Barrett, The Honors College (Contributor)
Created2016-05