Now showing items 1-7 of 7

    • Comprehensive search for new phases and compounds in binary alloy systems based on platinum-group metals, using a computational first-principles approach 

      Hart, GLW; Curtarolo, S; Massalski, TB; Levy, O (Physical Review X, 2014-02-14)
      We report a comprehensive study of the binary systems of the platinum-group metals with the transition metals, using high-throughput first-principles calculations. These computations predict stability of new compounds in ...
    • First principles study of Ag, Au, and Cu surface segregation in FePt-L 10 

      Chepulskii, RV; Curtarolo, S (Applied Physics Letters, 2010-11-29)
      Doping FePt nanoparticles could be a possible approach to achieve high L 10 order and magnetic anisotropy. To address stability, first-principles studies of surface segregation of dilute Ag/Au/Cu solutes at and near the ...
    • Ordered magnesium-lithium alloys: First-principles predictions 

      Taylor, RH; Curtarolo, S; Hart, GLW (Physical Review B - Condensed Matter and Materials Physics, 2010-01-26)
      Magnesium-lithium (Mg-Li) alloys are among the lightest structural materials. Although considerable work has been done on the Mg-Li system, little is known regarding potential ordered phases. A first and rapid analysis of ...
    • Predictions of the Pt(8)Ti phase in unexpected systems. 

      Taylor, RH; Curtarolo, S; Hart, GL (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: ...
    • Structure maps for hcp metals from first-principles calculations 

      Levy, O; Hart, GLW; Curtarolo, S (Physical Review B - Condensed Matter and Materials Physics, 2010-05-10)
      The ability to predict the existence and crystal type of ordered structures of materials from their components is a major challenge of current materials research. Empirical methods use experimental data to construct structure ...
    • Uncovering compounds by synergy of cluster expansion and high-throughput methods. 

      Levy, O; Hart, GL; Curtarolo, S (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, F; Csányi, G; Curtarolo, S; Ferrari, AC; Liu, J; McNicholas, Thomas P; Simmons, JG (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 ...