Insight into Phase Stability in the Mg-Pt System. The Ab Initio Calculations

Abstract

Thermodynamic properties of all reported up to date intermetallic phases in Mg-Pt equilibrium system are presented in this work. Ab-initio method was applied to calculate formation energies, relaxed lattice constants and bulk moduli of the intermetallic compounds. For the first time the consistent set of data for the Mg 6 Pt was obtained, including formation energies and bulk moduli. The determined in this study formation energies of intermetallic phases were compared with those available in the literature. In most cases the good agreement was observed. The highest differences between values of formation energies presented in the different work were observed for the MgPt intermetallic compound. The bulk moduli change almost linearly between values of Mg and Pt. The obtained energies of formation will be used in the future thermodynamic optimization of the Mg-Pt system considered as a promising hydrogen storage material.

Reflections on one million compounds in the open quantum materials database (OQMD)

“…Screening based on properties other than stability has also been widely employed in materials search for technologies ranging from batteries [66] to magnetic compounds [67]. Multiple properties included in the database have also been utilized for studies based on structure types [68][69][70][71], and specific phase spaces [72][73][74].…”