First-principles calculations of properties of orthorhombic iron carbide Fe7C3 at the Earths core conditions
2015 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 91, no 21, 214112Article in journal (Refereed) Published
A recently discovered phase of orthorhombic iron carbide o-Fe7C3 [Prescher et al., Nat. Geosci. 8, 220 (2015)] is assessed as a potentially important phase for interpretation of the properties of the Earths core. In this paper, we carry out first-principles calculations on o-Fe7C3, finding properties to be in broad agreement with recent experiments, including a high Poissons ratio (0.38). Our enthalpy calculations suggest that o-Fe7C3 is more stable than Eckstrom-Adcock hexagonal iron carbide (h-Fe7C3) below approximately 100 GPa. However, at 150 GPa, the two phases are essentially degenerate in terms of Gibbs free energy, and further increasing the pressure towards Earths core conditions stabilizes h-Fe7C3 with respect to the orthorhombic phase. Increasing the temperature tends to stabilize the hexagonal phase at 360 GPa, but this trend may change beyond the limit of the quasiharmonic approximation.
Place, publisher, year, edition, pages
American Physical Society , 2015. Vol. 91, no 21, 214112
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:liu:diva-120164DOI: 10.1103/PhysRevB.91.214112ISI: 000356791500001OAI: oai:DiVA.org:liu-120164DiVA: diva2:841488
Funding Agencies|Swedish Research Council (VR) [621-2011-4426]; SSF programs "Multifilms"; SRL [10-0026]; Erasmus Mundus Joint European Doctoral Programme DocMASE; Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]; Tomsk State University Academic D. I. Mendeleev Fund Program [18.104.22.1685]; Swedish Foundation for Strategic Research (SSF) program FUNCASE2015-07-132015-07-132015-11-30