Related Experiment Video
Updated: Feb 21, 2026
Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Structure and stability of hcp iron carbide precipitates: A first-principles study
C M Fang1,2, M A van Huis2
1Brunel Centre for Advanced Solidification Technology (BCAST), Brunel University London, Kingston Lane, Uxbridge, Middlesex, UB8 3PH, UK.
Abstract:
Hexagonal close-packed (hcp) iron carbides play an important role in steel processing and in steel products. The recent discovery of novel ultrafine (2-5 nm) iron carbide (ε'-Fe2+xC) precipitates in TRIP steel sheds a new light on the hcp family of carbides. Here we present a first-principles study on the relative stability, and the electronic, magnetic properties of the ε'-Fe2C phases. Different stackings of Fe-sheets and orderings of C atoms were investigated and compared with experimental data and with Jack's model. We find very favorable formation enthalpies for these new members of the hcp family, and we present a first-principles-refined model for the crystal structure of the ultrafine Fe(C) precipitates. These findings are useful for the characterization of nano-sized iron carbide precipitates, for understanding their role in the microstructure of steels, and for the design of novel steels having even more desirable properties.
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