The core of the Earth accounts for about
30 % of the total mass of our planet, the inner solid core is crystallizing
from the liquid outer core, and the heat released flows to the surface,
driving all the living geological processes of the Earth, including plate
tectonics, volcanism and earthquakes. The cystallization of the inner
core is also responsible for compositional convection in the liquid core,
that is the engine which generates the Earth's magnetic field, shielding
us from the lethal solar wind. So, a sound knowledge of the core is of
fundamental importance, yet, it is one of the most difficult things to
study, and its properties are poorly constrained. For example, we know
that it is mainly made by iron, but it can't be pure iron, because its
density is too low. So it must contain some light element, and the most
likely candidates are sulphur, oxygen, carbon and silicon, but the real
composition of the Earth's core remains one of the major unsolved problems. We have tackled some of these problems
using first principles techniques, and a report on our
recent work just published in the journal Nature
was picked up by the media, and there were interviews on Channel 4 News
and the Today programme. There was even a half-page item on our work in
the
More recently, we participated to the BBC
Radio 4 science program "The Material World".
See a recent poster.
The aim of our work is to use ab
initio techniques to investigate the properties of liquid and solid
iron (both pure and alloyed with light elements) under the conditions of
the Earth's deep interior.
Some of the work already done includes:
We have recently
used our free energy calculation techniques to put a constraint on the
composition and temperature of the Earth's core. Among the possible light
elements we consider Sulphur,
Silicon
and Oxygen.
At Inner Core Boundary solid and liquid
are in equilibrium, therefore the chemical potential of all the elements
must be equal in the two phases. This fixes the ratio of concentration
of the elements in the liquid and in the solid, which in turn fixes the
densities. A comparison with seismological data allows us to rule
out all binary mixtures, i.e. the Core cannot be made of
Fe/S,
Fe/Si
or
Fe/O. The reason
is that S and
Si
do not partition enough between solid and liquid, the concentration in
the solid is almost equal to the concentration in the liquid, so the density
jump at ICB cannot be reproduced. Oxygen
instead partitions too much, very little of it goes into the solid and
again the density jump cannot be reproduced.
The composition of
the Earth's core must be at least a ternary
mixture.
Assuming that the presence of one impurity
does not affect the chemical potential of a different element we suggest
the following composition for the Earth's core:
Composition at ICB
This page is about the physics of the Earth's core.
The
density and the pressure are known quite accurately (within a percent),
but the temperature is unknown, with estimates ranging from 4000 to 8000
K.
Daily
Mirror, and on the BBC
on-line web page.
The
viscosity of pure Iron
and Iron-Sulphur
under Earth's core conditions. We have found that the viscosity of liquid
iron is about 13 mPa s, little different from tipical viscosities of liquid
metals under ambient conditions. Sulphur impurities in the concentration
of about 20 % hardly change the properties of the liquid, and the viscosity
in particular is approximatively the same. Initially, the viscosity has
been calculated using the Stokes-Einstein relation, which connects the
viscosity of a liquid with the diffusion coefficient. The latter has been
calculated using first-principles molecular dynamics simulations.
This
relation is exact when applyed to the diffusion of macroscopic objects,
but it is only approximate when applyed to atoms. However, we have later
calculated the viscosity directly, using the Green-Kubo relation, which
connect the shear viscosity to the integral of the average of the stress
autocorrelation function (see figures on the right). We obtained the value
9 ± 2 mPa s, which is not very far from the one obtained using the
Stokes-Einstein relation, thus confirming its validity.
The
first is the free energy of the perfect, non-vibrating crystal, which is
straightforward to compute. The second part is the harmonic free energy,
which we calculate by computing the phonon frequencies in the whole Brillouin
zone. The third part is the anharmonic contribution, which we calculate
again using thermodynamics integration. This time the reference system
is a combination of inverse powers and ab initio harmonic. The resulting
melting curve is compared with the experiments here on the right.
Composition
and temperature of the Earth's core
Solid | Liquid | |
Sulphur/Silicon | 8.5 +- 2.5 % | 10.0 +- 2.5 % |
Oxygen | 0.2 +- 0.1 % | 8.0 +- 2.5 % |
The partitioning of the light elements implies a depression of the melting point with respect to that of pure Iron, and we estimate this depression to be about 600-700 K.
The first part of this work has been published
in Nature
and GRL
recently.
References:
1. G. A. de Wijs, G. Kresse, L. Vocadlo, D. Dobson, D. Alfè, M. J. Gillan, G. D. Price, "The viscosity of liquid iron under Earth's core conditions", Nature, 392 , 805-807 (1998).
2. D. Alfè and M. J. Gillan, "First principles simulations of liquid Fe-S under Earth's core conditions", Physical Review B, 58, 8248-8256 (1998).
3. D. Alfè and M. J. Gillan, "The first principles calculation of transport coefficients", Physical Review Letter, 81, 5161-5164 (1998).
4. D. Alfè, G. D. Price, and M. J. Gillan, "Oxygen in the Earth's core: a first principles study", Physics ofthe Earth and Planetary Interiors, 110, 191-210 (1999).
5. D. Alfè, "Ab-initio molecular dynamics, a simple algorithm for charge extrapolation, Computer PhysicsCommunications, 118, 31-33 (1999).
6. L. Vocadlo, D. Alfè, J. Brodholt, M. J. Gillan, andG. D. Price, "The structure of Iron under the conditions of the Earth's Inner Core, Geophysical Research Letters, 26 , 1231-1235 (1999).
7. D. Alfè, G. D.
Price, and M. J. Gillan, "Melting curve of Iron at Earth's core pressures
from ab-initio calculations",
Nature,
401, 462-464 (1999).
(News
& Views).
8. L. Vocadlo, D. Alfè , J. Brodholt, M. J. Gillan, and G. D. Price, "Ab-initio free energy calculations on the polymorphs of iron at core conditions", Physics of the Earth and Planetary Interiors, 117, 123-137 (2000).
9. D.Alfè, G. A. de Wijs, G. Kresse and M. J. Gillan, "Recent developments in ab-initio thermodynamics", International Journal of Quantum Chemistry, 77, 871-879 (2000).
10. D. Alfè, G. Kresse and M. J. Gillan, "Structure and dynamics of liquid Iron under Earth's core conditions", Physical Review B, 61, 132-142 (2000)
11. D. Alfè, G. D. Price, and M. J. Gillan, "Thermodynamics of hexagonal close packed iron under Earth's core conditions", Physical Review B, submitted, preprint.
12. D. Alfè, M. J. Gillan, and G. D. Price, "Constraints on the composition of the Earth's core from ab-initio calculations", Nature, 405, 172-175 (2000).
13. D. Alfè, G. D.
Price, and M. J. Gillan, "Thermodynamic stability of Fe/O solid solution
at inner-core conditions", Geophysical
Research Letters, 27, 2417-2420 (2000).
And if you read up to here you deserve to see a beautiful picture...