Matching Items (3)
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- All Subjects: Density Functional Theory
- Creators: Krause, Stephen
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
In 2022, integrated circuit interconnects will approach 10 nm and the diffusion barrier layers needed to ensure long lasting devices will be at 1 nm. This dimension means the interconnect will be dominated by the interface and it has been shown the interface is currently eroding device performance. The standard interconnect system has three layers - a Copper metal core, a Tantalum Adhesion layer and a Tantalum Nitride Diffusion Barrier Layer. An alternate interconnect schema is a Tantalum Nitride barrier layer and Silver as a metal. The adhesion layer is removed from the system along with changing to an alternate, low resistivity metal. First principles are used to assess the interface of the Silver and Tantalum Nitride. Several stoichiometric 1:1 Tantalum Nitride polymorphs are assessed and it is found that the Fe2P crystal structure is actually the most stable crystal structure which is at odds with the published phase diagram for ambient crystal structure. The surface stability of Fe2P-TaN is assessed and the absorption enthalpy of Silver adatoms is calculated. Finally, the thermodynamic stability of the TaN-Ag interconnect system is assessed.
ContributorsGrumski, Michael (Author) / Adams, James (Thesis advisor) / Krause, Stephen (Committee member) / Alford, Terry (Committee member) / Arizona State University (Publisher)
Created2012
Description
The focus of education in the classroom traditionally is one of fact memorization and recall. The teaching process of linear knowledge progression is not always in tune with the way that the human brain actually processes, conceptualizes, and comprehends concepts and information. In an introductory engineering class, focused on materials engineering and its related concepts, a system of lecture interventions has been put in place to increase concept comprehension by supplementing lecture units with various activities, from additional worksheets, explicit concept discussions, and most recently, YouTube videos showcasing specific concepts and situations. In an attempt to correct the lack of actual concept comprehension, these interventions seek to interact with the human mind in a way that capitalizes on its ability to process and interpret non-linear knowledge and information.
Using a concept test given prior to the lecture unit, and after, the difference in scores is used to recognize if the concepts presented have actually been comprehended. Used specifically in a lecture unit on solubility and solutions, the concept test tested student’s knowledge of supersaturated, saturated, and unsaturated solutions. With a visual identification and a written explanation, the student’s ability to identify and explain the three solutions was tested.
In order to determine the cause of the change in score from pre- to post-test, an analysis of the change in scores and the effects of question type and solution type was conducted. The significant results are as follows:
The change in score from pre- to post-test was found to be significant, with the only difference between the two tests being the lecture unit and intervention
From pre- to post-test, solution type had a significant effect on the score, with the unsaturated solution being the most easily recognized and explained solution type
Students that felt that the YouTube videos greatly increased their concept comprehension, on average, performed better than their counterparts and also saw a greater increase their score from pre- to post-test
Using a concept test given prior to the lecture unit, and after, the difference in scores is used to recognize if the concepts presented have actually been comprehended. Used specifically in a lecture unit on solubility and solutions, the concept test tested student’s knowledge of supersaturated, saturated, and unsaturated solutions. With a visual identification and a written explanation, the student’s ability to identify and explain the three solutions was tested.
In order to determine the cause of the change in score from pre- to post-test, an analysis of the change in scores and the effects of question type and solution type was conducted. The significant results are as follows:
The change in score from pre- to post-test was found to be significant, with the only difference between the two tests being the lecture unit and intervention
From pre- to post-test, solution type had a significant effect on the score, with the unsaturated solution being the most easily recognized and explained solution type
Students that felt that the YouTube videos greatly increased their concept comprehension, on average, performed better than their counterparts and also saw a greater increase their score from pre- to post-test
ContributorsLinich, Christopher Graham (Author) / Krause, Stephen (Thesis director) / Middleton, James (Committee member) / Barrett, The Honors College (Contributor) / Mechanical and Aerospace Engineering Program (Contributor)
Created2014-05