First-principles investigation of alloying element effects on Hydrogen trapping and diffusion at the α-Fe/VC interface and within the VC bulk

Key Points

• This research aims to evaluate how internal carbon vacancies in vanadium carbide affect hydrogen trapping and diffusion at the α-Fe/VC interface.
• First-principles calculations were employed to study hydrogen behavior at the α-Fe/VC interface.
• The analysis focused on the influence of alloying elements on hydrogen diffusion in the VC bulk.
• A comprehensive evaluation framework was established for assessing hydrogen embrittlement mechanisms.
• Found specific conditions where carbon vacancies significantly influence hydrogen trapping at the interface.
• Identified that hydrogen diffusion was affected uniquely by the presence of alloying elements in VC.
• Provided quantitative insights into how these factors contribute to hydrogen embrittlement in high-strength steels.