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 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. @S0163-1829~98!04437-3#