Please use this identifier to cite or link to this item:
http://bura.brunel.ac.uk/handle/2438/15216
Title: | Structure and stability of hcp iron carbide precipitates: A first-principles study |
Authors: | Fang, CM van Huis, MA |
Keywords: | condensed matter physics;engineering;materials science |
Issue Date: | 2017 |
Citation: | Fang, C.M. and van Huis, M.A. (2017) 'Structure and stability of hcp iron carbide precipitates: A first-principles study', Heliyon, 3, pp. 1 - 15. doi: 10.1016/j.heliyon.2017.e00408. |
Abstract: | Copyright © 2017 The Authors. 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. |
URI: | https://bura.brunel.ac.uk/handle/2438/15216 |
DOI: | https://doi.org/10.1016/j.heliyon.2017.e00408 |
Appears in Collections: | Brunel Centre for Advanced Solidification Technology (BCAST) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
Fulltext.pdf | Copyright © 2017 The Authors. Published by Elsevier Ltd. under a Creative Commons license (https://creativecommons.org/licenses/by-nc-nd/4.0/). | 859.48 kB | Adobe PDF | View/Open |
This item is licensed under a Creative Commons License