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    • Predictions of the Pt(8)Ti phase in unexpected systems. 

      Taylor, Richard H; Curtarolo, Stefano; Hart, Gus LW (J Am Chem Soc, 2010-05-19)
      The binary A(8)B phase (prototype Pt(8)Ti) has been experimentally observed in 11 systems. A high-throughput search over all the binary transition intermetallics, however, reveals 59 occurrences of the A(8)B phase: ...
    • Uncovering compounds by synergy of cluster expansion and high-throughput methods. 

      Levy, Ohad; Hart, Gus LW; Curtarolo, Stefano (J Am Chem Soc, 2010-04-07)
      Predicting from first-principles calculations whether mixed metallic elements phase-separate or form ordered structures is a major challenge of current materials research. It can be partially addressed in cases where experiments ...