Theoretical investigation of the Pt₃Al ground state

The deleterious low-temperature tetragonal phases in prototypical Pt-based superalloys have variously been reported as taking the tI16-U₃Si (DOc), tI16-Ir₃Si (DOc′) and tP16-Pt₃Ga structure-types in contrast to the high-temperature cubic cP4-Cu₃Au (L12) phase. We have investigated the relative stability of these four structure-types at absolute zero by using density functional theory. We find that the ground state of stoichiometric Pt₃Al is tP16-Pt₃Ga and that the other three lattices are mechanically unstable at absolute zero. Experiments are needed to measure the internal displacement parameters of these three competing tetragonal phases.