| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Environmentally Assisted Cracking: Theory and Practice
|
| Presentation Title |
First-principles Investigation of Hydrogen Trapping in Chemistry Dependent Vacancies of Fe Cr Ni Alloys |
| Author(s) |
Patrick Thomas, Benjamin Sikora |
| On-Site Speaker (Planned) |
Patrick Thomas |
| Abstract Scope |
Hydrogen-induced embrittlement (HE) poses a key unresolved manufacturing issue for alloys operating in H-rich environments. The trapping of hydrogen by vacancies and dislocations has been shown to increase susceptibility to HE. A first-principles study on the chemistry-dependent trapping capabilities of vacancies in fcc, bcc, and fcc-bcc ternary alloys was completed to understand the effects of defect atom migration on the trapping of hydrogen. A large library of 32 atom Fe Cr Ni alloys was created by Monte Carlo and cluster expansion method. Hydrogen was introduced in randomly placed vacancies in the structures and trapping energies calculated using density functional theory for varying concentrations of Fe Cr Ni and common defect elements adjacent to the vacancy.
The Department of Energy’s Kansas City National Security Campus is operated and managed by Honeywell Federal Manufacturing & Technologies, LLC under contract number DE-NA0002839. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |