title: Point defect concentrations in metastable Fe-C alloys.
abstract: 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.
authors.affiliation: Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, 02139, USA.
authors.forename: Clemens J
authors.initials: CJ
authors.lastname: Först
authors.forename: Jan
authors.initials: J
authors.lastname: Slycke
authors.forename: Krystyn J
authors.initials: KJ
authors.lastname: Van Vliet
authors.forename: Sidney
authors.initials: S
authors.lastname: Yip