Thermodynamic properties at the Earth's core conditions and the shock-reduced isotherm of iron: A first-principles study

Y. Wang, R. Ahuja, B. Johansson

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

First-principles thermodynamic calculations for metal iron (Fe) at ultrahigh pressures and temperatures are reported. The calculated results can be divided into three major parts: (i) the static 300 K equation of state and the dynamic shock-wave Hugoniot at pressures up to 1000 GPa; (ii) the shock-reduced data for the 300 K isotherm; and (iii) the thermodynamic properties under the Earth's core conditions. The calculations are parameter free in the sense that the cold part of the Helmholtz free energy is calculated using the full-potential linearized augmented-plane-wave method within the generalized gradient approximation. The thermal part due to the lattice ions is calculated using the recently developed classical mean-field potential approach, and the thermal part due to the thermal electrons is calculated using the one-dimensional numerical integration technique. The calculated results agree well with the available experimental data.

Original languageEnglish (US)
Pages (from-to)7321-7335
Number of pages15
JournalJournal of Physics Condensed Matter
Volume14
Issue number31
DOIs
StatePublished - Aug 12 2002

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

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