Atomistic investigation of the role of grain boundary structure on hydrogen segregation and embrittlement in α-Fe

Kiran Solanki, Mark A. Tschopp, Mehul A. Bhatia, Nathan R. Rhodes

Research output: Contribution to journalArticlepeer-review

90 Scopus citations


Material strengthening and embrittlement are controlled by complex intrinsic interactions between dislocations and hydrogen-induced defect structures that strongly alter the observed deformation mechanisms in materials. In this study, we reported molecular statics simulations at zero temperature for pure α-Fe with a single H atom at an interstitial and vacancy site, and two H atoms at an interstitial and vacancy site for each of the 〈100〉, 〈110〉, and 〈111〉 symmetric tilt grain boundary (STGB) systems. Simulation results show that the grain boundary (GB) system has a smaller effect than the type of H defect configuration (interstitial H, H-vacancy, interstitial 2H, and 2H-vacancy). For example, the segregation energy of hydrogen configurations as a function of distance is comparable between symmetric tilt GB systems. However, the segregation energy of the 〈100〉 STGB system with H at an interstitial site is 23 pct of the segregation energy of 2H at a similar interstitial site. This implies that there is a large binding energy associated with two interstitial H atoms in the GB. Thus, the energy gained by this H-H reaction is ~54 pct of the segregation energy of 2H in an interstitial site, creating a large driving force for H atoms to bind to each other within the GB. Moreover, the cohesive energy values of 125 STGBs were calculated for various local H concentrations. We found that as the GB energy approaches zero, the energy gained by trapping more hydrogen atoms is negligible and the GB can fail via cleavage. These results also show that there is a strong correlation between the GB character and the trapping limit (saturation limit) for hydrogen. Finally, we developed an atomistic modeling framework to address the probabilistic nature of H segregation and the consequent embrittlement of the GB. These insights are useful for improving ductility by reengineering the GB character of polycrystalline materials to alter the segregation and embrittlement behavior in α-Fe.

Original languageEnglish (US)
Pages (from-to)1365-1375
Number of pages11
JournalMetallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
Issue number3
StatePublished - Mar 2013

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanics of Materials
  • Metals and Alloys


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