First - Principles study of hydrogen - Carbide interaction in bcc Fe

Saurabh Sagar, Marcel H.F. Sluiter, Poulumi Dey*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

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Rapid developments in the field of hydrogen energy have prompted the need for safe and efficient hydrogen transportation and storage. Steels form the backbone of the current energy infrastructure and thus offer a fast and cost-effective solution. Their excellent mechanical properties are attributed to the underlying microstructure which comprises of finely dispersed nano-precipitates. However, one major factor restricting their application is their susceptibility to Hydrogen Embrittlement (HE). In the past decade, experimental and theoretical works have been carried out to understand if the nano-sized carbides can aid in reducing the susceptibility to HE along with providing strengthening. Within this ab-inito study, we investigated the effectiveness of fully coherent nano-carbides (i.e. TiC, VC and NbC) to limit the diffusible hydrogen content in bcc Fe. Our study revealed that the interplay between hydrogen and carbon vacancies, local atomic environment at interface as well as elastic strain fields at the interface can lead to significantly increased hydrogen solubilities. While in TiC, the deepest traps were found to be in the bulk of carbides, in VC and NbC, the elastic strain fields around the interface led to the strongest trapping. Further, the formation of a two-hydrogen-vacancy complex was found to be favourable in VC. Finally, the migration barriers for hydrogen trapping in bulk TiC as well as across the Fe/TiC coherent interface indicate that these deep traps in the form of carbon vacancies are fairly accessible.

Original languageEnglish
Pages (from-to)211-223
Number of pages13
JournalInternational Journal of Hydrogen Energy
Publication statusPublished - 2024


  • Density functional theory
  • Hydrogen embrittlement
  • Hydrogen trapping
  • Migration barriers
  • Transition metal carbides


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