Point Defect Concentrations in Metastable Fe-C Alloys

Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess, whereas excess carbon causes greatly enhanced vacancy concentration. Our predictions are amenable to experimental verification; they provide a baseline for rationalizing complex microstructures known in hardened and tempered steels, and by extension other technological materials created by or subjected to extreme environments.