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.