Configurational thermodynamics of Fe-Ni alloys at Earth's core conditions

Details Configurational thermodynamics of Fe-Ni alloys at Earth's core conditions Configurational thermodynamics of Fe-Ni alloys at Earth's core conditions

Aug 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011e%26psl.308...90e&link_type=abstract

Earth and Planetary Science Letters, Volume 308, Issue 1, p. 90-96.

Computer Science

1

Earth'S Inner Core, Fe–Ni Alloy, Ab-Initio Calculations, Crystal Structure

Scientific paper

By means of ab-initio calculations, we perform an analysis of the configurational thermodynamics, effects of disorder, and structural energy differences in Fe-Ni alloys at the pressure and temperature conditions of the Earth's core. We show from ab-initio calculations that the ordering energies of fcc and hcp-structured Fe-Ni solid solutions at these conditions depend sensitively on the alloy configuration, i.e., on the degree of chemical disorder, and are on a scale comparable with the structural energy differences. From configurational thermodynamic simulations we find that a distribution of Fe and Ni atoms in the solutions should be very close to completely disordered at these conditions. Using this model of the Fe-Ni system, we have calculated the fcc-hcp structural free energy difference in a wide pressure-temperature range of 120-360 GPa and 1000-6600 K. Our calculations show that alloying of Fe with Ni below 3000 K favours stabilisation of the fcc phase over the hcp, in agreement with experiments. However, above 3000 K the effect is reversed, and at conditions corresponding to those of the Earth's inner core, Ni acts as an agent to stabilise the hcp phase.

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