About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Steels in Extreme Conditions
|
| Presentation Title |
Atomistic Understanding of Hydrogen Embrittlement at Interfaces in Fe-H System via Molecular Dynamics Simulation |
| Author(s) |
Wenwu Xu, Motomichi Koyama |
| On-Site Speaker (Planned) |
Wenwu Xu |
| Abstract Scope |
Hydrogen embrittlement significantly limits the structural integrity and service life of steels, especially under extreme environmental conditions. To elucidate the atomic-level mechanisms underlying hydrogen transport and trapping, we have employed molecular dynamics (MD) simulations on a systematically constructed tri-interface Fe-H supercell model representative of metastable austenitic stainless steels. This model incorporates three critical interfacial structures: an incoherent body-centered cubic (BCC)/face-centered cubic (FCC) phase boundary, a semi-coherent Kurdjumov-Sachs (KS) α'/γ martensitic interface, and a high-angle FCC/FCC γ/γ grain boundary (HAGB). We simulated hydrogen diffusion at an initial concentration of 1.0 atomic percent. MD results indicate preferential saturation of hydrogen at the semi-coherent KS interface, followed by subsequent diffusion into the γ/γ HAGB, while the BCC core region remains significantly depleted. These findings provide direct atomistic insights into the hydrogen embrittlement phenomena associated with complex interfacial environments in steels, facilitating better-informed alloy design and damage mitigation strategies in extreme service conditions. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Iron and Steel, Modeling and Simulation |