| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
2025 Technical Division Student Poster Contest
|
| Presentation Title |
SPG-10: Atomistic Insights Into the Passivation Mechanisms of Carbon Steel, ReaxFF-MD Study |
| Author(s) |
Matin Alsadat Mostaan, Burkan Isgor, Líney Árnadóttir |
| On-Site Speaker (Planned) |
Matin Alsadat Mostaan |
| Abstract Scope |
The passivation behavior of carbon steel in alkaline environments, representative of concrete pore solutions, was studied using Reactive Force Field Molecular Dynamics (ReaxFF-MD) simulations. Systems with varying carbon content (0.05, 0.1, 0.2, and 0.3 wt.%) were modeled to examine the relationship between carbon microstructures and passive film development under high pH (13.5) and an applied electric field. Carbon content significantly influenced passive layer formation, stability, and uniformity. Lower carbon steels (0.05, 0.1 wt.%) exhibited uniform oxide growth and higher corrosion resistance, while higher carbon levels (0.2, 0.3 wt.%) showed localized galvanic interactions and heterogeneous passivation due to pearlite and cementite inclusions. Analyses revealed a stratified oxide composition transitioning from FeO to Fe2O3, with higher carbon steels showing reduced uniformity. Carbon improved inner oxide layer protection but compromised outer layer stability. These findings highlight the need for tailored microstructures to enhance corrosion resistance, advancing material design for reinforced concrete applications. |
| Proceedings Inclusion? |
Undecided |
| Keywords |
Modeling and Simulation, Iron and Steel, |