Year: 2006
Type: article
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.
Source: Physical Review Letters
Institutions: Massachusetts Institute of Technology, SKF (Netherlands)
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
Funder: National Science Foundation
OpenAlex ID: W2164875002