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.

Keywords

• Ab-initio calculations
• Zirconium alloys
• Vacancy
• Binding energy