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

  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},
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
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)Expand
Thermodynamic properties at the Earth's core conditions and the shock-reduced isotherm of iron: a first-principles study
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 300Expand
Iron at Earth’s Core Conditions from First Principles Calculations
Ab initio techniques, mainly based on the implementation of quantum mechanics known as density functional theory, and more recently quantum Monte Carlo, have now become widely used in theExpand
The P‐V‐T equation of state and thermodynamic properties of liquid iron
The equation of state (EoS) and thermodynamic properties of non-magnetic liquid iron were investigated from energy (E)-pressure (P)-volume (V)-temperature (T) relationships calculated by means of abExpand
Properties of the Earth's deep interior studied using ab initio modelling techniques
This thesis describes first-principles simulation work undertaken by the author to understand the thermodynamic and elastic properties of iron at the high temperatures and pressures of the Earth'sExpand
The properties of iron under core conditions from first principles calculations
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
Transport coefficients and entropy-scaling law in liquid iron up to Earth-core pressures.
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
First principles calculations on the diffusivity and viscosity of liquid Fe–S at experimentally accessible conditions
Ab initio molecular dynamics calculations, based upon density functional theory within the generalised gradient approximation (GGA) using ultrasoft non-norm conserving Vanderbilt pseudopotentials,Expand
Collective excitations in molten iron above the melting point: A generalized collective-mode analysis of simulations with embedded-atom potentials
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


Introduction to the Physics of the Earth's Interior
This book is about the inaccessible interior of the Earth. Physics of the Earth's interior has become a recognized discipline within solid earth geophysics and an important part of the currentExpand
Density-functional theory of atoms and molecules
Current studies in density functional theory and density matrix functional theory are reviewed, with special attention to the possible applications within chemistry. Topics discussed include theExpand
Furthmu ̈ ller
  • Phys . Rev . B
  • 1990