Structure and dynamics of liquid iron under Earth’s core conditions

@article{Alf2000StructureAD,
  title={Structure and dynamics of liquid iron under Earth’s core conditions},
  author={D. Alf{\'e} and G. Kresse and M. J. G. R. S. O. Geological and Geophysical Sciences Birkbeck College and U. London and London and UK. Institut fur Materialphysik and U. Wien and Wien and A. Physics and A. Department and UK.},
  journal={Physical Review B},
  year={2000},
  volume={61},
  pages={132-142}
}
First-principles molecular-dynamics simulations based on density-functional theory and the projector augmented wave (PAW) technique have been used to study the structural and dynamical properties of liquid iron under Earth's core conditions. As evidence for the accuracy of the techniques, we present PAW results for a range of solid-state properties of low- and high-pressure iron, and compare them with experimental values and the results of other first-principles calculations. In the liquid… Expand
Molecular dynamics calculation of liquid iron properties and adiabatic temperature gradient in the Earth's outer core
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The Earth’s core is largely composed of iron (Fe). The phase relations and physical properties of both solid and liquid Fe are therefore of great geophysical importance. As a result, over the past 50Expand
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TLDR
Using the entropy-scaling laws, the results suggest that there is a moderate increase of self-diffusion coefficients and viscosity along the melting curve up to the Earth-core pressure, which provides a useful ingredient in understanding transport properties of planet's cores. Expand
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It is shown, that the embedded-atom potential nicely describing structural properties of high pressure Fe can be successfully used for description of collective dynamics of liquid iron. A combinationExpand
Properties of liquid iron along the melting line up to Earth-core pressures.
We report a molecular dynamics study of the transport coefficients and the infinite frequency shear modulus of liquid iron at high temperatures and high pressures. We observe a simultaneous rise ofExpand
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