Energetics of binary Zr–Nb, Zr–Sn and Nb–Sn alloys and solute-vacancy binding: DFT calculations

Abstract

The structural and energetic properties of Zr–Sn, Zr–Nb and Nb–Sn binary alloys with different concentration of elements and symmetry of the crystal lattice are studied by using density functional theory. The possibility of different alloying additions to dissolve/segregate in a host matrix is analyzed. The stability of different phases of Zr–Sn, Zr–Nb and Nb–Sn binary alloys with various concentration of alloying elements is discussed. The binding vacancy-impurity energy is calculated. The ability of different impurities to trap single vacancy different alloys is discussed in detail.