Ab-initio calculations of the phase diagram of Gold

We will present first principles calculations on the phase diagram of Gold up to 1TPa. To calculate the Gibbs free energies of the different structures (fcc, hcp, bcc...) we have performed calculations on the unit cells to obtain the cold curves and ab-initio molecular dynamics coupled with the temperature dependent energy potential (TDEP) method to calculate the vibational contribution to the free energy and capture the anharmonicity at high temperature. We compare our results to previous calculations and experimental data. We will also show results on thermodynamic data : thermal dilatation, Gruneisen parameter... and our calculations of the melting curve.