First-principles simulations of liquid Fe-S under Earth’s core conditions

First-principles simulations of liquid Fe-S under Earth’s core conditions

First-principles electronic structure calculations, based upon density functional theory within the generalized gradient approximation and ultrasoft Vanderbilt pseudopotentials, have been used to simulate a liquid alloy of iron and sulfur at Earth’s core conditions. We have used a sulfur concentration of '12% wt, in line with the maximum recent estimates of the sulfur abundance in the Earth’s o...

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 Ž . approximation GGA using ultrasoft non-norm conserving Vanderbilt pseudopotentials, have been used to predict the transport properties of liquid Fe–S. In order to compare our simulations with experimental data, the simulations were performed for the eutectic composition of Fe–S at ...

First-principles calculations of properties of orthorhombic iron carbide Fe7C3 at the Earths core conditions

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 50 years the properties of Fe have been extensively studied experimentally. However, achieving the extreme pressures (up to 360 GPa) and temperatures (∼6000 K) found in the core provide a major experi...

A Massive Core in Jupiter Predicted From First-Principles Simulations

Hydrogen-helium mixtures at conditions of Jupiter’s interior are studied with first-principles computer simulations. The resulting equation of state (EOS) implies that Jupiter possesses a central core of 14 – 18 Earth masses of heavier elements, a result that supports core accretion as standard model for the formation of hydrogen-rich giant planets. Our nominal model has about 2 Earth masses of...