DFT calculations of solute-vacancy binding in Zirconium-based Zr–Nb–Sn alloy

Abstract

The energetic properties of ternary Zr–Nb–Sn Zirconium-based alloy with concentration of dissolved alloying elements ∼ 1 . 5 % are studied by using density functional theory. The possibility of alloying additions separated by different distances to dissolve/segregate in a host matrix is analyzed with the help of mixing energy and solute–solute binding energy. The ability of solutes to trap single vacancy is discussed by studying formation energy of a vacancy, located on a different distances from both solute atoms and the corresponding solute–solute–vacancy binding. This study provides an insight into the details of vacancy energetics in Zirconium-based alloys exploited in nuclear-power plants. • In ternary Zirconium-based alloys solutes Sn and Nb are the second-nearest neighbors. • Non-equilibrium vacancies will segregate nearby Tin atoms and far from Niobium atoms.