First principles investigation of phase stability in the B-Pt alloy system

The B-Pt alloy system contains several Pt-rich phases exhibiting complex structures, many with partial site occupation. It also exhibits a deep (nearly 1000 °C) eutectic. We evaluate the ab-initio total energies of the crystalline solids to clarify the identity and character of the phases. Our work identifies inconsistencies in materials databases such as the Inorganic Crystallographic Structure Database and the ASM Phase Diagram Database, but our total energy calculations allow us to match up experimentally reported stable phases with specific structures. High temperature Gibbs free energy calculations in the liquid and solid states at the composition Pt 2 B reveal that the depth of the eutectic arises from the low energy and high entropy of the liquid state. • Formation enthalpies of the B-Pt alloy system from first principles. • Reconcile known crystal structures with assessed phase diagram. • Model the deep eutectic.