1 research outputs found
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 ultra-soft
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
wt, in line with the maximum recent estimates of the sulfur
abundance in the Earth's outer core. The analysis of the structural, dynamical
and electronic structure properties has been used to report on the effect of
the sulfur impurities on the behavior of the liquid. Although pure sulfur is
known to form chains in the liquid phase, we have not found any tendency
towards polymerization in our liquid simulation. Rather, a net S-S repulsion is
evident, and we propose an explanation for this effect in terms of the
electronic structure. The inspection of the dynamical properties of the system
suggests that the sulfur impurities have a negligible effect on the viscosity
of Earth's liquid core.Comment: 24 pages (including 8 figures