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

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