Predictions of the Pt8Ti Phase in Unexpected Systems

Abstract

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 dagger, Cd8Sc dagger, Cu8Ni dagger, Cu8Zn dagger, Hg8La, Ir8Os dagger, Ir8Re, Ir8Ru dagger, Ir8Tc, Ir8W dagger, Nb8Os dagger, Nb8Rh dagger, NIDBRut, Nbaltat, Ni8Fe, Ni8Mot*, NiBTa*, NiBV*, NiBW, PdBAlt, Pd8Fe, Pc181-1f, PdBMn, PdeMo*, Pc(8)lb, Pd8Sc, PdaTa, Pd8Ti, PdBV*, PcIBW*, PdaZn, Pd8Zr, Pt(8)Alt, Pt8Cr*, Pt(8)1-If, Pt8Mn, Pt8Mo, Pt(8)N1b, Pt(8)Rht, Pt8Sc, Pt8Ta, Pt8Ti*, Pt8V*, Pt8W, Pt8Zr*, RhaMo, Rh8W, Ta(8)pd, Ta8Pt, TaBIRh, \WO., VBFet, VBIrt, VBNit, VBPd, VEIN, Rhih, and VBRut (t = metastable, * = experimentally observed). This is surprising for the wealth of new occurrences that are predicted, especially in well-characterized systems (e.g., Cu-Zn). By verifying all experimental results while offering additional predictions, our study serves as a striking demonstration of the power of the high-throughput approach. The practicality of the method is demonstrated in the Rh-W system. A cluster-expansion-based Monte Carlo model reveals a relatively high order-disorder transition temperature.