About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
|
2020 Technical Division Student Poster Contest
|
Presentation Title |
SPG-52: Atomistic Oxide Structures and Stoichiometry of Chromium Steel by Grand Canonical Monte Carlo Simulations with ReaxFF Potential |
Author(s) |
Qian Chen, Chang Liu, Yang Wang, Narumasa Miyazaki, Yusuke Ootani, Nobuki Ozawa, Momoji Kubo |
On-Site Speaker (Planned) |
Qian Chen |
Abstract Scope |
To improve the reliability of chromium steels in power plants, it is important to understand the structure and stoichiometry of passive oxide film of chromium steels at atomic scale; however, they are difficult to be achieved by the experimental observations. Although molecular dynamics simulation with reactive potentials such as ReaxFF is effective to study the atomic-scale reaction dynamics in nano-second order, it is incapable to study the formation process of oxides, because the oxide formation process needs hundreds of hours. To study the oxide structures and stoichiometry at atomic-scale, we developed a Grand Canonical Monte Carlo simulator combined with a ReaxFF-based optimization. We successfully reproduced various oxide structures and stoichiometry of Fe-Cr solid solution with different oxygen partial pressure. This simulator enables us to assess the structure and thermodynamic properties of oxides at atomic scale and provides reasonable modeling approach for further research on deterioration mechanism coupled with chemical reaction. |
Proceedings Inclusion? |
Undecided |