Distribution of niobium atoms in self-interstitial configurations in binary alloys Zr-(0.5-3)%Nb after passing the atomic displacements cascade

• Published in: Modelling and simulation in materials science and engineering Vol. 27; no. 7; pp. 75013 - 75022
• Main Authors: Kapustin, P, Tikhonchev, M, Sibatov, R
• Format: Journal Article
• Language: English
• Published: IOP Publishing 01.10.2019
• Subjects: atomic displacement cascade; Frenkel pair; molecular dynamics method; self-interstitial configuration; ZrNb alloy
• ISSN: 0965-0393; 1361-651X
• DOI: 10.1088/1361-651X/ab3965

The Zr-Nb alloys are widely used structural materials of modern nuclear power plants, where they undergo a significant neutron irradiation. In the present work, the cascades of atomic displacements in the Zr-n%Nb binary alloy (n = 0.5%, 1%, 1.5%, 2%, 2.5%, 3%) at temperatures 0 and 600 K are studied by means of the molecular dynamics simulation. The parameters of primary radiation damage are obtained. The results show that niobium atoms are actively involved in the formation of self-interstitial configurations: the fraction of niobium atoms in these structures is significantly higher than in the matrix, it ranges from 34% to 45% for considered alloys. Mostly, the niobium atoms form single interstitials: their fraction is no less than 82% depending on the niobium fraction in the matrix.