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DC Field | Value | Language |
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dc.contributor.author | Fang, CM | - |
dc.contributor.author | van Huis, MA | - |
dc.date.accessioned | 2017-10-03T14:20:45Z | - |
dc.date.available | 2017-10-03T14:20:45Z | - |
dc.date.issued | 2017 | - |
dc.identifier.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. | en_US |
dc.identifier.uri | https://bura.brunel.ac.uk/handle/2438/15216 | - |
dc.description.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. | en_US |
dc.description.sponsorship | This workwas [9TD$DIF]funded byERC-CoGgrantnr.683076(NANO-INSITU). | en_US |
dc.format.extent | 1 - 15 | - |
dc.format.medium | Electronic | - |
dc.language.iso | en | en_US |
dc.rights | Copyright © 2017 The Authors. Published by Elsevier Ltd. under a Creative Commons license (https://creativecommons.org/licenses/by-nc-nd/4.0/). | - |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/ | - |
dc.subject | condensed matter physics | en_US |
dc.subject | engineering | en_US |
dc.subject | materials science | en_US |
dc.title | Structure and stability of hcp iron carbide precipitates: A first-principles study | en_US |
dc.type | Article | en_US |
dc.identifier.doi | https://doi.org/10.1016/j.heliyon.2017.e00408 | - |
dc.relation.isPartOf | Heliyon | - |
pubs.publication-status | Published | - |
pubs.volume | 3 | - |
dc.rights.holder | The Authors | - |
Appears in Collections: | Brunel Centre for Advanced Solidification Technology (BCAST) |
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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 |
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