Point defect concentrations in metastable Fe-C alloys

Details Point defect concentrations in metastable Fe-C alloys Point defect concentrations in metastable Fe-C alloys

2005-12-22

arxiv.org/abs/cond-mat/0512598v2

Phys.Rev.Lett 96, 175501 (2006)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevLett.96.175501

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.

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