Carbon in iron phases under high pressure

Details Carbon in iron phases under high pressure Carbon in iron phases under high pressure

Nov 2005

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2005georl..3221314h&link_type=abstract

Geophysical Research Letters, Volume 32, Issue 21, CiteID L21314

Physics

6

Mineral Physics: Elasticity And Anelasticity, Mineral Physics: Equations Of State, Mineral Physics: High-Pressure Behavior, Geochemistry: Composition Of The Core

Scientific paper

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 ~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.

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