Computational Materials Discovery Goes Platinum

Metal alloys consisting of a platinum group metal—ruthenium, rhodium, palladium, osmium, iridium or platinum—and one or more transition metals are important for catalytic reactions in automobiles, chemistry, and petroleum production. In addition, many of the alloys used in aeronautics and electronics contain platinum group metals. Alloys beyond those currently used in these industries could be of value for many applications, but discoveries have been slow because the costs of trial and error—both in human time and materials—are prohibitive. In Physical Review X, Gus Hart at Brigham Young University, Utah, and colleagues present the largest and most comprehensive computational study of binary metallic platinum group metal alloys [1]. Their computations predict the thermodynamic stability of 28 compounds that haven’t been reported in the literature experimentally. They also predict a few dozen configurations for other alloys, also as yet unreported, that may be experimentally accessible at the nanoscale. The results could thus point to binary phases that might otherwise be overlooked and perhaps lead to a more cost effective use of precious materials.