Primary radiation damage of the Zr-NB binary alloy: molecular dynamics modeling

Background. In this paper the distribution of niobium atoms in interstitial configurations after the passage of the atomic displacement cascade with the energy of primary knock-on atom (PKA) 10 keV in the binary alloy of $Zr - 1 \% Nb$ and $Zr - 2 \% Nb$ at the model crystallite temperature of 0, 300 and 600 K was examined. Eight configurations of the interstitial atom in HCP-Zirconium with the embedded niobium atom were considered. Materials and methods. In this work two binary alloys $Zr - 1 \% Nb$ and $Zr - 2 \% Nb$ with the HCP lattice were considered. With the help of the molecular dynamics method a computer simulation was carried out using the many-body potential of interatomic interaction. Results. The numerical values of the formation energy of the embedded niobium atom and the binding energy at 0 K were obtained. The analysis of the niobium atoms distribution in single interstitials, dimers and interstitial clusters, the size of which was not less than 3 defects, was performed. Conclusions. SIA configurations with a high positive binding energy were determined. Changes of the model crystallite temperature, atomic niobium proportion, interatomic potential influence the niobium distribution in the interstitial configurations.