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Carbon in iron phases under high pressure
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0001-7531-3210
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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2005 (English)In: Geophysical Research Letters, ISSN 0094-8276, E-ISSN 1944-8007, Vol. 32, no 21Article in journal (Refereed) Published
Abstract [en]

The influence of carbon impurities on the properties of iron phases (bcc, hcp, dhcp, fcc) has been studied using the first-principles projector augmented-wave ( PAW) method for a wide pressure range. It is shown that the presence of similar to 6 at. % of interstitial carbon has a little effect on the calculated structural sequence of the iron phases under high pressure. The bcc ! hcp transition both for pure iron and iron containing carbon takes place around 9 GPa. According to the enthalpies comparison, the solubility of carbon into the iron solid is decreased by high pressure. The coexistence of iron carbide (Fe3C) + pure hcp Fe is most stable phase at high pressure compared with other phases. Based on the analysis of the pressure-density dependences for Fe3C and hcp Fe, we suggest that there might be some fraction of iron carbide present in the core.

Place, publisher, year, edition, pages
2005. Vol. 32, no 21
Keyword [en]
augmented-wave method, earths core, temperature, compression, principles, mantle, state, fe3c, gpa
Identifiers
URN: urn:nbn:se:kth:diva-15182DOI: 10.1029/2005gl024187ISI: 000233354300006Scopus ID: 2-s2.0-29344449968OAI: oai:DiVA.org:kth-15182DiVA: diva2:333223
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Belonoshko, Anatoly B.

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Belonoshko, Anatoly B.Johansson, BörjeAhuja, Rajeev
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