Binding Energetics of Substitutional and Interstitial Helium and Di-Helium Defects with Grain Boundary Structure in alpha-Fe

Abstract: The formation/binding energetics and length scales associated with the interaction between He atoms and grain boundaries in BCC alpha-Fe was explored. Ten different low Sigma grain boundaries from the <100> and <110> symmetric tilt grain boundary systems were used. In this work, we then calculated formation/binding energies for 1-2 He atoms in the substitutional and interstitial sites (HeV, He2V, HeInt, He2Int) at all potential grain boundary sites within 15 Angstroms of the boundary (52826 simulations total). The present results provide detailed information about the interaction energies and length scales of 1-2 He atoms with grain boundaries for the structures examined. A number of interesting new findings emerge from the present study. For instance, we find that the Sigma3(112) twin boundary in BCC Fe possesses a much smaller binding energy than other boundaries, which corresponds in long time dynamics simulations to the ability of an interstitial He defect to break away from the boundary in simulations on the order of nanoseconds, in contrast to other boundaries. Additionally, we find that the calculated formation/binding energies for substitutional He (i.e., He in a monovacancy) correlates well (R>0.9) with interstitial He, substitutional He2, and interstitial He2 energies for the same atomic site. This correlation asserts that the local environment surrounding each site strongly influences the He defect energies and that highly accurate quantum mechanics calculations of lower order defects may be an adequate predictor of higher order defects. The present work shows that the binding and formation energies for He defects are important for understanding the physics of He diffusion and trapping by grain boundaries, which can be important for modeling He interactions in polycrystalline steels.