Insight into Phase Stability in the Mg-Pd System: The Ab Initio Calculations

Thermodynamic properties of all reported up to date intermetallic phases in Mg-Pd equilibrium system are reported in this work. Ab-initio method was applied to calculate formation energies, relaxed lattice constants and bulk moduli. The consistent set of data was obtained, including formation energies and bulk moduli of Mg6Pd and Mg9Pd11 that were calculated for the first time. The obtained energies of formation can be used for future thermodynamic optimization of promising hydrogen storage material Mg-Pd.