Abstract
In this article we study stability of small vacancy clusters in zirconium-based Zr−Nb and Zr−Sn alloys with small concentration of alloying additions in the framework of ab-initio calculations. By varying the distance between solute and vacancy cluster we discuss formation energy of vacancy clusters of different size and the binding energy between solute and vacancy clusters in order to analyze an ability of alloying element to localize small vacancy clusters containing different number of vacancies. We discuss a change in both vacancy cluster formation and vacancy-cluster binding energies with an increase in the number of vacancies in a cluster. This study provides insight into details of the effect of alloying elements for vacancies clustering in zirconium-based alloys.
Published Version
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