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

Autor:	Lu Wu, Vasyl O. Kharchenko, Xianggang Kong, Dmitrii O. Kharchenko
Jazyk:	angličtina
Rok vydání:	2022
Předmět:	Ab-initio calculations Zirconium alloys Vacancy Binding energy Nuclear engineering. Atomic power TK9001-9401
Zdroj:	Nuclear Materials and Energy, Vol 32, Iss , Pp 101221- (2022)
Druh dokumentu:	article
ISSN:	2352-1791 71734635
DOI:	10.1016/j.nme.2022.101221
Popis:	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.
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/d7fa6f9f0d504c6dbd7173463559399c Zobrazit plný text záznamu View record in DOAJ