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Information × Registration Number 2122U004598, Article popup.category Стаття Title popup.author popup.publication 01-01-2022 popup.source_user Сумський державний університет popup.source https://essuir.sumdu.edu.ua/handle/123456789/90161 popup.publisher Elsevier Description 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. popup.nrat_date 2025-05-12 Close