Equation of state for ε-iron at high pressures and temperatures

• Published in: Condensed Matter Physics
• Date: 2010
• Main Author: Belonoshko, A.B.
• Format: Article
• Language: English
• Published: Інститут фізики конденсованих систем НАН України 2010
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/32102
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: 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.

Computations were performed using the facilities at the Swedish National Infrastructure for Computing (SNIC). Financial support from the Swedish Research Council (VR) is gratefully acknowledged.