| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials for Sustainable Hydrogen Energy
|
| Presentation Title |
Fundamental atomistic study of H-defect interactions to predict H segregation energy spectra |
| Author(s) |
Matthew Melfi, S. Mohadeseh Taheri-Mousavi |
| On-Site Speaker (Planned) |
Matthew Melfi |
| Abstract Scope |
Hydrogen-embrittlement is the most critical life-limiting factor of structural alloys, causing the US to waste ~3% of the GDP per year. Understanding hydrogen-defect interactions offers insights into strain repartitioning and significant ductility loss in H-charged structural alloys. Experimental investigations of these interactions are challenging, prompting the development of simulation models to investigate these nanoscale interactions. Using hybridization and parallelization of molecular dynamics and grand canonical Monte Carlo, large polycrystalline scale atomistic models of H-diffusion deformation can be simulated with high efficiency. Here we study the local atomic environment of H segregation in grain boundaries by determining SOAP vectors and use feature extraction to determine the important features. Various machine learning techniques, such as linear and non-linear techniques were applied to connect controlling features and segregation energies. We will discuss how these analyses will guide defect engineering, e.g. grain boundary engineering to inhibit and tailor H segregation in the microstructure. |
| Proceedings Inclusion? |
Planned: |