| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
High Performance Steels
|
| Presentation Title |
Investigating Hydrogen Embrittlement in Metallic Alloys Through Ab-Initio and Atomistic Modelling |
| Author(s) |
Lassi Linnala, Song Lu, Abhishek Biswas, Sicong Ren, Napat Vajragupta, Tom Andersson, Anssi Laukkanen |
| On-Site Speaker (Planned) |
Lassi Linnala |
| Abstract Scope |
Hydrogen embrittlement in structural materials occurs when hydrogen accumulates around lattice defects, leading to rapid embrittlement. Understanding and mitigating this is crucial for hydrogen-related technologies' reliability and safety. Using density functional theory (DFT), we investigate the structural properties and local chemistry of microstructural features interacting with hydrogen in metallic alloys. Focusing on trapping near grain boundaries and interfaces, we identify critical material parameters governing hydrogen behavior. Insights inform novel alloy designs and mitigation strategies. Due to computational limitations of direct DFT simulations in complex alloys, machine-learned interatomic potentials, trained on DFT data, enable large-scale molecular dynamics simulations with quantum mechanical accuracy at reduced computational cost. Additionally, we will explore machine learning techniques to directly predict correlations between hydrogen behavior and interface composition and structure. This integrated approach advances understanding and develops innovative alloy designs and mitigation strategies, supporting the sustainability of the hydrogen economy. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
ICME, Computational Materials Science & Engineering, Iron and Steel |