Identification of the partitioning characteristics of refractory elements in σ and γ phases of Ni-based single crystal superalloys based on first principles

• A reasonable σ phase model was adopted in our calculation.
• The site preference of refractory elements in σ and γ phases was investigated.
• The bonding characteristic was analyzed on the basis of electronic microstructures.

The impurity formation energies of the σ and γ phases of Ni-based single crystal superalloys doped with W, Cr and Co in different sublattices have been investigated using first-principles based on the density functional theory. The bonding characteristics of the doped σ phase were analyzed with the valence charge densities and the density of the states. The results of the calculations indicated that the typical refractory element W, which has a large atomic size, preferentially partitions into the σ phase due to the nature of the bonding and the unique crystal structure with close-packed planes and large interstitial spaces. In addition, the site preference of refractory elements in γ phase was in the order of W, Cr and Co.