Condensed Matter Physics, 2010, vol. 13, No. 2, p. 23605:1-11

Title: Equation of state for ε-iron at high pressures and temperatures
  A.B. Belonoshko (Condensed Matter Theory, Department of Theoretical Physics, KTH, S-106 91, Stockholm, Sweden)

The equation of state for hexagonal close packed (hcp or ε) phase of Fe at high pressure is created by employing molecular dynamics (MD) simulations in conjunction with the embedded atom method based on the full potential linear muffin tin orbital (FPLMTO) method. Comparison between the existing experimental data and our calculations suggests that the obtained equation of state can be reliably used for calculating iron volumetric properties under conditions appropriate for the Earth's core. We demonstrate that some experimental data on iron might be subjected to a systematic error. I suggest a model which describes the temperature dependence of the volume better than the Mie-Grüneisen equation.

Key words: iron, equation of state, molecular dynamics, high pressure
PACS: 61.66.Bi, 62.50.+p, 64.30.+t, 71.15.Pd

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