Wu, L.Харченко, Василь ОлеговичХарченко, Василий ОлеговичKharchenko, Vasyl OlehovychKong, X.Харченко, Д.О.2022-12-022022-12-022022Wu, L., Kharchenko, V. O., Kong, X., & Kharchenko, D. O. (2022). DFT calculations of solute-vacancy binding in zirconium-based Zr–Nb–Sn alloy. Nuclear Materials and Energy, 32 doi:10.1016/j.nme.2022.1012210000-0002-0148-6001https://essuir.sumdu.edu.ua/handle/123456789/90161The 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.enCC BY-NC-ND 4.0Ab-initio calculationsZirconium alloysVacancyBinding energyArticle