6608963Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface and nano-particle properties. The practical realization of these opportunities requires systematic generation and classification of the relevant computational data by high-throughput methods. In this paper we present Aflow (Automatic Flow), a software framework for high-throughput calculation of crystal structure properties of alloys, intermetallics and inorganic compounds. The Aflow software is available for the scientific community on the website of the materials research consortium, aflowlib.org. Its geometric and electronic structure analysis and manipulation tools are additionally available for online operation at the same website. The combination of automatic methods and user online interfaces provide a powerful tool for efficient quantum computational materials discovery and characterization.

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Advanced computer simulations and database access enable the design of novel magnetic materials at an unprecedented speed.

Despite the increasing importance of ruthenium in numerous technological applications, e.g. catalysis and electronic devices, experimental and computational data on its binary alloys is sparse. In particular, data is scant on those binary systems believed to be phase separating. We performed a comprehensive study of ruthenium binary systems with the 28 transition metals, using highthroughput first principles calculations. These computations predict novel unsuspected compounds in seven of the 16 binary systems previously believed to be phase separating and in two of the three systems reported with only a high temperature σ-phase. They also predict a few unreported compounds in five additional systems and indicate that some reported compounds may actually be unstable at low temperature. These new compounds may be useful in the rational design of new Ru-based catalysts. The following systems are investigated:

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