Physics – Condensed Matter
Scientific paper
1998-04-03
Physics
Condensed Matter
24 pages (including 8 figures)
Scientific paper
10.1103/PhysRevB.58.8248
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 $\approx 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.
Alfe' Dario
Gillan Michael J.
No associations
LandOfFree
First principles simulations of liquid Fe-S under Earth's core conditions does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with First principles simulations of liquid Fe-S under Earth's core conditions, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First principles simulations of liquid Fe-S under Earth's core conditions will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-482200