PRIMARY RADIATION DAMAGE OF THE Zr-Nb BINARY ALLOY: MOLECULAR DYNAMICS MODELING

Kapustin Pavel Evgen'evich, Postgraduate student, Research Technological Institute named after S. P. Kapitsa, Ulyanovsk State University (42 Lva Tolstogo street, Ulyanovsk, Russia), kapustinpe91@gmail.com
Svetukhin Vyacheslav Viktorovich, Doctor of physical and mathematical sciences, professor, leading researcher, Research Technological Institute named after S. P. Kapitsa, Ulyanovsk State University (42 Lva Tolstogo street, Ulyanovsk, Russia), slava@sv.uven.ru
Tikhonchev Mikhail Yur'evich, Candidate of physical and mathematical sciences, head of laboratory of computer modelling of inorganic materials, Research Technological Institute named after S. P. Kapitsa, Ulyanovsk State University (42 Lva Tolstogo street, Ulyanovsk, Russia), tikhonchev@sv.ulsu.ru

544.022.342, 544.022.344.2

10.21685/2072-3040-2016-3-9

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 at-oms 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.

zirconium, zirconium-niobium, molecular dynamics method, interstitials, atomic displacement cascades.

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