A computational high-throughput search for new ternary superalloys
  In 2006, a novel cobalt-based superalloy was discovered [1] with mechanical properties better than some conventional nickel-based superalloys. As with conventional superalloys, its high performance arises from the precipitate-hardening effect of a coherent L1$_2$ phase, which is in two-phase equilibrium with the fcc matrix. Inspired by this unexpected discovery of an L1$_2$ ternary phase, we performed a first-principles search through 2224 ternary metallic systems for analogous precipitate-hardening phases of the form $X_{3}$[$A_{0.5}, B_{0.5}$], where $X$ = Ni, Co, or Fe, and [$A,B$] = Li, Be, Mg, Al, Si, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn Ga, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, or Tl. We found 102 systems that have a smaller decomposition energy and a lower formation enthalpy than the Co$_{3}$(Al, W) superalloy. They have a stable two-phase equilibrium with the host matrix within the concentration range $0<x<1$ ($X_{3}$[$A_{x}, B_{1-x}$]) and have a relative lattice mismatch with the host matrix of less than or equal to 5%. These new candidates, narrowed from 2224 systems, suggest possible experimental exploration for identifying new superalloys. Of these 102 systems, 37 are new; they have no reported phase diagrams in standard databases. Based on cost, experimental difficulty, and toxicity, we limit these 37 to a shorter list of six promising candidates of immediate interest. Our calculations are consistent with current experimental literature where data exists. 
Chandramouli Nyshadham and Corey Oses and Jacob E. Hansen and Ichiro   Takeuchi and Stefano Curtarolo and Gus L. W. Hart
cond-mat.mtrl-sci