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.
@article{arxiv.cond-mat/0512598,
title = {Point defect concentrations in metastable Fe-C alloys},
author = {Clemens J. Foerst and Jan Slycke and Krystyn J. Van Vliet and Sidney Yip},
journal= {arXiv preprint arXiv:cond-mat/0512598},
year = {2007}
}