Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations

(Received 9 June 2011; published 20 December 2011)Despite the increasing importance of ruthenium in numerous technological applications, e.g., catalysis andelectronic devices, experimental and computational data on its binary alloys are sparse. In particular, dataare scant on those binary systems believed to be phase-separating. We performed a comprehensive study ofruthenium binary systems with the 28 transition metals, using high-throughput first-principles calculations.These computations predict novel unsuspected compounds in 7 of the 16 binary systems previously believedto be phase-separating and in two of the three systems reported with only a high-temperature