|About this Abstract
||Materials Science & Technology 2019
||Late News Poster Session
||P3-110: First-principles Investigation of Hydrogen Trapping in Chemistry Dependent Vacancies of Fe Cr Ni Alloys
||Patrick Thomas, Benjamin Sikora
|On-Site Speaker (Planned)
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.
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