Temperature of the inner-core boundary of the Earth: Melting of iron at high pressure from first-principles coexistence simulations

Abstract

The Earth's core consists of a solid ball with a radius of 1221 Km, surrounded by a liquid shell which extends up to 3480 Km from the centre of the planet, roughly half way towards the surface (the mean radius of the Earth is 6373 km). The main constituent of the core is iron, and therefore the melting temperature of iron at the pressure encountered at the boundary between the solid and the liquid (the ICB) provides an estimate of the temperature of the core. Here I report the melting temperature of Fe at pressures near that of the ICB, obtained with first principles techniques based on density functional theory. The calculations have been performed by directly simulating solid and liquid iron in coexistence, and show that and at a pressure of $\sim 328$ GPa iron melts at $\sim 6370\pm 100$ K. These findings are in good agreement with earlier simulations, which used exactly the same quantum mechanics techniques, but obtained melting properties from the calculation of the free energies of solid and liquid Fe