First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys

The intrinsic stacking fault energy (SFE) is a critical parameter that defines the type of plasticity mechanisms in austenitic high-Mn steels. We have performed ab initio investigations to study the effect of interstitial carbon atoms on the SFE of face-centred cubic (fcc) Fe–C alloys. Simulating the stacking fault explicitly, we observe a strong dependence of the SFE on the position of carbon atoms with respect to the stacking-fault layer and the carbon concentration. To determine the SFE for realistic carbon distributions we consider two scenarios, assuming (i) an equilibration of the carbon atoms in response to the stacking fault formation and (ii) a homogeneous distribution of the C atoms when creating the stacking fault (i.e. diffusion is suppressed). This distinction allows us to interpret two sets of apparently contradicting experimental data sets, where some find an almost negligible dependence on the carbon concentration while others report a large carbon dependence. In particular, our results for the second scenario show a significant increase in the SFE as a function of carbon concentration. These trends are consistently found for the explicit calculations as well as for the computationally much more efficient axial next-nearest-neighbour Ising approach. They will be decisive for the selection of specific plasticity mechanisms in steels (such as twin formation, martensitic transformations and dislocation gliding).

► Intrinsic stacking fault energy in Fe-C alloys. ► Large sensitivity of the stacking fault energy to C position from ab initio. ► Different C-dependence of the stacking fault energy in two different model scenarios. ► Explain the possible reasoning for contradicting experiments.