Факультет електроніки та інформаційних технологій (ЕлІТ)

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DFT calculations of solute-vacancy binding in Zirconium-based Zr–Nb–Sn alloy
(Elsevier, 2022) Wu, L.; Харченко, Василь Олегович; Харченко, Василий Олегович; Kharchenko, Vasyl Olehovych; Kong, X.; Харченко, Д.О.
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.