DukeSpace

Browsing by Duke-affiliated Author "Curtarolo, Stefano"

DukeSpace

Browsing by Duke-affiliated Author "Curtarolo, Stefano"

Sort by: Order: Results:

  • First principles study of Ag, Au, and Cu surface segregation in FePt-L1(0)
    Chepulskii, Roman V.; Curtarolo, Stefano (AMER INST PHYSICS, 2010)
    Doping FePt nanoparticles could be a possible approach to achieve high L1(0) order and magnetic anisotropy. To address stability, first-principles studies of surface segregation of dilute Ag/Au/Cu solutes at and near the ...
  • The New Face of Rhodium Alloys: Revealing Ordered Structures from First Principles
    Levy, Ohad; Chepulskii, Roman V.; Curtarolo, Stefano (AMER CHEMICAL SOC, 2010)
    The experimental and computational data on rhodium binary alloys is sparse despite its importance in numerous applications, especially as an alloying agent in catalytic materials. Half of the Rh-transition metal systems ...
  • Ordered magnesium-lithium alloys: First-principles predictions
    Curtarolo, Stefano (AMER PHYSICAL SOC, 2010)
    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 Pt8Ti Phase in Unexpected Systems
    Taylor, Richard H.; Curtarolo, Stefano (AMER CHEMICAL SOC, 2010)
    The binary A(8)B phase (prototype Pt8Ti) 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: Au8Zn ...
  • Structure maps for hcp metals from first-principles calculations
    Levy, Ohad; Curtarolo, Stefano (AMER PHYSICAL SOC, 2010)
    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, Ohad; Curtarolo, Stefano (AMER CHEMICAL SOC, 2010)
    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 ...
  • Viscous State Effect on the Activity of Fe Nanocatalysts
    Curtarolo, Stefano (AMER CHEMICAL SOC, 2010)
    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 is ...