Atomistic simulations of grain boundary energies in austenitic steel

The energies of 388 grain boundaries with a range of misorientations and grain boundary plane orientations have been calculated using the meta-atom embedded atom method potential recently developed to simulate an austenitic twinning-induced plasticity (TWIP) steel. A comparison between the simulated grain boundary energies and the measured grain boundary population in an austenitic TWIP steel revealed that at fixed misorientations, there is a strong inverse correlation between the energy and the population. In addition, the Bulatov–Reed–Kumar five-parameter grain boundary energy function for face-centered cubic metals was used to produce a larger, more nearly continuous set of grain boundary energies. Interestingly, these interpolated grain boundary energies were consistent with the simulated energies and also inversely correlated with the measured grain boundary populations in an austenitic TWIP steel.