Atomistic Modelling and Simulation (AMS)
First-principles study on the interaction of H interstitials with grain boundaries in α- and γ-Fe
Y. Du, L. Ismer, J. Rogal, T. Hickel, J. Neugebauer, R. Drautz.
Physical Review B, 84, 144121, (2011)
The presence of hydrogen may weaken the bonding of iron atoms at grain boundaries, leading to intergranular embrittlement and thus failure of the bulk material. In this paper, we study the interaction of hydrogen interstitials with close-packed and open grain boundary structures in α- and γ-Fe using density-functional theory. We find that hydrogen accommodation within the grain boundaries strongly depends on the local coordination of the available interstitial sites. Within the open grain boundary structures larger interstitial sites are available, enhancing the solubility as compared to that in the respective bulk phases. The mobility of hydrogen within the investigated grain boundaries is low compared to diffusion in perfect single-crystalline bulk. The grain boundaries do not provide fast diffusion channels for hydrogen, but act as hydrogen traps. Hydrogen that is accumulated within the grain boundaries can lead to a lowering of the critical strain required to fracture the material.