Thermodynamics from first principles: temperature and composition of the Earth’s core

  title={Thermodynamics from first principles: temperature and composition of the Earth’s core},
  author={Dario Alf{\'e} and Michael J. Gillan and Geoffrey David Price},
  journal={Mineralogical Magazine},
  pages={113 - 123}
Abstract We summarize the main ideas used to determine the thermodynamic properties of pure systems and binary alloys from first principles calculations. These are based on the ab initio calculations of free energies. As an application we present the study of iron and iron alloys under Earth’s core conditions. In particular, we report the whole melting curve of iron under these conditions, and we put constraints on the composition of the core. We found that iron melts at 6350±600 K at the… Expand
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