First principles study of structural stability and site preference in Co3 (W,X)

Abstract

Since the discovery [1] of γ′ precipitate (L12 – Co3(Al, W)) in the Co-Al-W ternary system, there has been an increased interest in Co-based superalloys. Since these alloys have two phase microstructures (γ + γ′) similar to Ni-based superalloys [2], they are viable candidates in high temperature applications, particularly in land-based turbines. The role of alloying on stability of the γ′ phase has been an active area of research. In this study, electronic structure calculations were done to probe the effect of alloying in Co3W with L12 structure. Compositions of type Co3(W,X), (where X/Y = Mn, Fe, Ni, Pt, Cr , Al, Si, V, W, Ta, Ti, Nb, Hf, Zr and Mo) were studied. Effect of alloying on equilibrium lattice parameters and ground state energies was used to calculate Vegard's coefficients and site preference related data. The effect of alloying on the stability of the L12 structure vis a vis other geometrically close packed ordered structures was also studied for a range of Co3X compounds. Results suggest that the penchant of element for the W sublattice can be predicted by comparing heats of formation of Co3X in different structures.