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DC Field | Value | Language |
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dc.contributor.author | Fang, CM | - |
dc.contributor.author | van Huis, MA | - |
dc.contributor.author | Sluiter, MHF | - |
dc.date.accessioned | 2017-03-22T12:17:07Z | - |
dc.date.available | 2017-03-22T12:17:07Z | - |
dc.date.issued | 2015-11-06 | - |
dc.identifier.citation | Fang, C.M. van Huis, M.A. and Sluiter, M.H.F. (2016) 'Formation, structure and magnetism of the γ-(Fe,M)23C6 (M = Cr, Ni) phases: A first-principles study', Acta Materialia, 103, pp. 273 - 279..doi: 10.1016/j.actamat.2015.08.078. | en_US |
dc.identifier.issn | 1359-6454 | - |
dc.identifier.uri | https://bura.brunel.ac.uk/handle/2438/14292 | - |
dc.description.abstract | The γ-(Fe,M)23C6 phases constitute an important class of iron carbides. They occur both as precipitates in steels and iron alloys, thereby increasing their strength, and as common minerals in meteorites and in iron-rich parts of the Earth's mantle. Here we investigate the composition-dependent relative stability of these phases and the role of magnetism therein. The γ-(Fe,M)23C6 phases have mineral names isovite (M = Cr) and haxonite (M = Ni), and have a complex crystal structure (116 atoms in the cubic unit cell) in which the metal atoms have a rich variety of atomic coordination numbers, ranging from 12 to 16. First-principles calculations show a narrow formation range for γ-(Fe1−xNix)23C6 (x = 0–0.043), while the formation range for γ-(Fe1−xCrx)23C6 is very broad (x = 0–0.85), in good agreement with available experimental data. The present study also shows the importance of magnetism on the formation and stability of these compounds. The conditions of formation and several factors enhancing or hampering the formation of γ-(Fe,M)23C6 in man-made steels and in meteorites are discussed. | en_US |
dc.description.sponsorship | MvH acknowledges the Dutch Science Foundation NWO for a VIDI (Grant No. 723.012.006). | en_US |
dc.format.extent | 273 - 279 | - |
dc.format.medium | Print-Electronic | - |
dc.language.iso | en | en_US |
dc.publisher | Elsevier on behalf of Acta Materialia Inc. | en_US |
dc.relation.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/ | - |
dc.rights | Copyright © 2015 Copyright © 2015 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.. Published by Elsevier Ltd. All rights reserved. This is the accepted manuscript version of an article which has been published in final form at https://doi.org/10.1016/j.actamat.2015.08.078, made available on this repository under a Creative Commons CC BY-NC-ND attribution licence (https://creativecommons.org/licenses/by-nc-nd/4.0/). | - |
dc.subject | Iron-based carbides | en_US |
dc.subject | precipitates in steels | en_US |
dc.subject | formation and stability | en_US |
dc.subject | Density functional theory (DFT) calculations | en_US |
dc.title | Formation, structure and magnetism of the γ-(Fe,M)23C6 (M = Cr, Ni) phases: A first-principles study | en_US |
dc.type | Article | en_US |
dc.identifier.doi | https://doi.org/10.1016/j.actamat.2015.08.078 | - |
dc.relation.isPartOf | Acta Materialia | - |
pubs.publication-status | Published | - |
pubs.volume | 103 | - |
dc.identifier.eissn | 1873-2453 | - |
dc.rights.holder | Acta Materialia Inc. | - |
Appears in Collections: | Brunel Centre for Advanced Solidification Technology (BCAST) |
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FullText.pdf | Copyright © 2015 Elsevier Inc./Ltd. All rights reserved. This is the accepted manuscript version of an article which has been published in final form at https://doi.org/10.1016/j.actamat.2015.08.078, made available on this repository under a Creative Commons CC BY-NC-ND attribution licence (https://creativecommons.org/licenses/by-nc-nd/4.0/). | 745.34 kB | Adobe PDF | View/Open |
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