| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials: Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Phase Field Modeling of Localized Thermal Oxidation of Monolayer WS2 |
| Author(s) |
Maryam B. Kazemzadeh-Atoufi, Ye Fan, Ryo Mizuta, Stephan Hofmann, Peter W. Voorhees |
| On-Site Speaker (Planned) |
Maryam B. Kazemzadeh-Atoufi |
| Abstract Scope |
Oxidation at the atomic level has gained interest given the increasing and rapid development of low-dimensional materials for a variety of device applications. We investigate the growth of corrosion pits in single-crystalline, monolayer domains of WS2 during thermal oxidation by localized injection of air at temperatures ranging from 450°C to 680°C. The experimentally measured growth kinetics of the individual pit areas undergo a transition from linear to quadratic time-dependence with increasing temperature. We use a quantitative multi-phase field model to investigate the mechanism driving this transition. The model simulates growth of the etch pits by diffusion and a flux of oxygen atoms into the surface. The growth rate depends on the relative strength of the diffusion coefficient compared to the flux of oxygen atoms. At low temperatures, the growth of the etch pits is diffusion-limited, while at high temperatures the growth rate is controlled by the rate of atom arrival. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, Thin Films and Interfaces |