Open AccessMolecular dynamics calculation of liquid iron properties and adiabatic temperature gradient in the Earth's outer core
Author(s) -
Koči L.,
Belonoshko A. B.,
Ahuja R.
Publication year - 2007
Publication title -
geophysical journal international
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.302
H-Index - 168
eISSN - 1365-246X
pISSN - 0956-540X
DOI - 10.1111/j.1365-246x.2006.03256.x
Subject(s) - adiabatic process , outer core , inner core , molecular dynamics , earth (classical element) , core (optical fiber) , temperature gradient , diffusion , thermodynamics , materials science , pressure gradient , physics , mechanics , chemistry , geophysics , computational chemistry , optics , meteorology , mathematical physics
SUMMARY The knowledge of the temperature radial distribution in the Earth's core is important to understand the heat balance and conditions in the Earth's interior. Molecular dynamics (MD) simulations were applied to study the properties of liquid iron under the pressure‐temperature conditions of the Earth's outer core. It is shown that the model used for the MD simulations can reproduce recent experimentally determined structure factor calculations to the highest pressure of 58 GPa. Applying this model for higher pressures, the calculated densities and diffusion parameters agree well with the results of first‐principles. The MD calculations indicate that a reasonable estimate of the adiabatic temperature profile in the Earth's outer core could be evaluated.