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

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Title	DFT calculations of solute-vacancy binding in Zirconium-based Zr–Nb–Sn alloy
Authors	Wu, L. Kharchenko, Vasyl Olehovych Kong, X. Харченко, Д.О.
ORCID	http://orcid.org/0000-0002-0148-6001
Keywords	Ab-initio calculations Zirconium alloys Vacancy Binding energy
Type	Article
Date of Issue	2022
URI	https://essuir.sumdu.edu.ua/handle/123456789/90161
Publisher	Elsevier
License	Creative Commons Attribution - NonCommercial - NoDerivatives 4.0 International
Citation	Wu, 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.2022.101221
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.
Appears in Collections:	Наукові видання (ЕлІТ)