Now showing items 1-3 of 3

    • 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 ...
    • Viscous state effect on the activity of Fe nanocatalysts. 

      Cervantes-Sodi, Felipe; McNicholas, Thomas P; Simmons, Jay G; Liu, Jie; Csányi, Gabor; Ferrari, Andrea C; Curtarolo, Stefano (ACS Nano, 2010-11-23)
      Many applications of nanotubes and nanowires require controlled bottom-up engineering of these nanostructures. In catalytic chemical vapor deposition, the thermo-kinetic state of the nanocatalysts near the melting point ...