Kinetic Monte Carlo model of the ionic conduction in bulk yttria-stabilized zirconia
Abstract/Contents
- Abstract
- In this thesis, I develop an ab-initio based kinetic Monte Carlo (kMC) model to simulate the vacancy diffusion in Yttria-stabilized Zirconia (YSZ), a popular solid electrolyte. As a fundamental input to kMC simulation, the energy barrier model is constructed. Density Functional Theory (DFT) calculations in large supercells are combined with the cluster expansion method to account for the interactions between ions in energy barrier model, which has not been fully covered by previous works. Developed energy barrier model is implemented into the kMC model. I perform kinetic Monte Carlo simulations to predict the electrical impedance to study the effect of yttria doping concentration to the ionic conductivity of bulk YSZ when yttrium ions are randomly distributed. These kMC simulations validate the developed model and quantify two competing mechanisms of ionic conduction in YSZ. I also perform kinetic Monte Carlo simulations to predict the impedance when the distribution of yttrium ions is not random and formulate two design principles to rearrange yttrium ions to enhance the ionic conductivity. It is predicted that the conductivity is maximized when yttrium ions are distributed in < 100> lines forming a 2D superlattice.
Description
| Type of resource | text |
|---|---|
| Form | electronic; electronic resource; remote |
| Extent | 1 online resource. |
| Copyright date | 2011 |
| Publication date | 2010, c2011; 2010 |
| Issuance | monographic |
| Language | English |
Creators/Contributors
| Associated with | Lee, Eunseok |
|---|---|
| Associated with | Stanford University, Department of Mechanical Engineering |
| Primary advisor | Cai, Wei |
| Thesis advisor | Cai, Wei |
| Thesis advisor | Cui, Yi, 1976- |
| Thesis advisor | Prinz, F. B |
| Advisor | Cui, Yi, 1976- |
| Advisor | Prinz, F. B |
Subjects
| Genre | Theses |
|---|
Bibliographic information
| Statement of responsibility | Eunseok Lee. |
|---|---|
| Note | Submitted to the Department of Mechanical Engineering. |
| Thesis | Thesis (Ph.D.)--Stanford University, 2011. |
| Location | electronic resource |
Access conditions
- Copyright
- © 2011 by Eunseok Lee
- License
- This work is licensed under a Creative Commons Attribution Non Commercial 3.0 Unported license (CC BY-NC).
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