Advanced Study Group Ab Initio Based Modelling (ABM)
The role of κ-carbides as hydrogen traps in high-Mn steels
T. A. Timmerscheidt, P. Dey, D. Bogdanovski, J. von Appen, T. Hickel, J. Neugebauer, R. Dronskowski.
Metals, 7, 264, (2017)
Since the addition of Al to high-Mn steels is known to reduce their sensitivity to hydrogen-induced delayed fracture, we investigate possible trapping effects connected to the presence of Al in the grain interior employing density-functional theory (DFT). The role of Al-based precipitates is also investigated to understand the relevance of short-range ordering effects. So-called E21-Fe3AlC κ-carbides are frequently observed in Fe-Mn-Al-C alloys. Since H tends to occupy the same positions as C in these precipitates, the interaction and competition between both interstitials is also investigated via DFT-based simulations. While the individual H–H/C–H chemical interactions are generally repulsive, the tendency of interstitials to increase the lattice parameter can yield a net increase of the trapping capability. An increased Mn content is shown to enhance H trapping due to attractive short-range interactions. Favorable short-range ordering is expected to occur at the interface between an Fe matrix and the E21-Fe3AlC κ-carbides, which is identified as a particularly attractive trapping site for H. At the same time, accumulation of H at sites of this type is observed to yield decohesion of this interface, thereby promoting fracture formation. The interplay of these effects, evident in the trapping energies at various locations and dependent on the H concentration, can be expressed mathematically, resulting in a term that describes the hydrogen embrittlement.