6 research outputs found
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 enhances 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