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First-principles simulations of liquid Fe-S under Earth's core conditions Dario Alfe` and Michael J. Gillan
 

Summary: ARTICLES
First-principles simulations of liquid Fe-S under Earth's core conditions
Dario Alfe` and Michael J. Gillan
Department of Physics, Keele University, Keele, Staffordshire ST5 5BG, United Kingdom
Received 20 March 1998
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
I. INTRODUCTION
The Earth's liquid outer core consists mainly of molten
iron, but its density is about 10% too low to be pure iron,1
so
it must contain also some light element. The nature of the

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collections: Physics; Geosciences