About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Energy Technology 2026: Advancement in Energy Materials - Theory, Simulation, Characterization, Application
|
| Presentation Title |
Application of DFT simulation to the investigation of hydrogen-material interaction and design of high strength low alloy steel |
| Author(s) |
Xiuru Fan, Zhishan Mi, Li Yang, Guangyu Li |
| On-Site Speaker (Planned) |
Xiuru Fan |
| Abstract Scope |
The world has been convinced that hydrogen could be one of the future clean energy sources. HSLA steel with a balance of strength, toughness, and hydrogen embrittlement susceptibility is expected for application in large-scale hydrogen storage and transportation. However, the mechanism of hydrogen embrittlement (HE) has been left contentious, which might deteriorate the properties of metal materials. To understand the HE mechanism at an atomic level, the effects of alloying elements doping in bcc-Fe bulk structure and grain boundary structure were simulated by DFT methods, respectively. And the effect of alloying elements on the adsorption and dissociation behaviors of hydrogen molecules on the bcc-Fe (001) surface has been investigated using first-principles calculations. To verify the calculation results, two model plates of steel were characterized under high-pressure hydrogen gas to estimate the hydrogen embrittlement susceptibility. Furthermore, the potential application of DFT to provide theoretical advice for HSLA steel design is discussed. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Iron and Steel, Computational Materials Science & Engineering, Modeling and Simulation |