Abstract: The multi-principal high-entropy alloys (HEAs) are promising new alloys. However, it is a challenge to screen out the suitable composition from the diverse combinations. Referring to the prototype AuCu3 with AB 3-L12 structure, where it becomes a face-centered cubic (fcc) structure if element A and B are the same element, the site occupying tendencies of the elements and thermodynamic functions are predicted by using the sublattice model supported with first-principles total energy calculations. By considering the Gibbs energy of formation and the configurational entropy, the fcc HEAs in available literatures are examined, and the results of the quinary system with equal-atomic composition CoFeMnNiM and the hexbasic system with equal-atomic composition CoFeMnNiSmM are reported, respectively, where the element M is selected from the rest of the periodical table. When M=Cr, Zn, Ru, Rh, Pd, Re, Os, Ir, or Pt in the quinary systems CoFeMnNiM and when M=Ru, Pd, or Pt in the hexbasic systems CoFeMnNiSmM, respectively, the alloys are recommended to be potential fcc HEAs. The new approach opens a new way to mine the rich ores of HEAs. © 2011 Shanghai Jiaotong University and Springer-Verlag Berlin Heidelberg.

Key words: first-principles calculations; high-entropy alloys; site occupancy; thermodynamic modeling