Atomistic simulations of displacement cascades in Y2O3 single crystal

M Dholakia and S Chandra and MC Valsakumar and SM Jaya, JOURNAL OF NUCLEAR MATERIALS, 454, 96-104 (2014).

DOI: 10.1016/j.jnucmat.2014.07.044

We study the characteristics of displacement cascades in single crystal Y2O3 using classical molecular dynamics. There are two possible ways to generate the cascades in yttria, using either the Y or the O atoms as the primary knock-on (PICA) atom. It is shown that there is a qualitative difference in the characteristics of the cascades obtained in these two cases. Even though the crystal is seen to be in a highly disordered state in the cascade volume, as seen from the plots of radial distribution function, the correlation between the Y and O atoms is not completely lost. This facilitates a quick recovery of the system during the annealing phase. Topological connectivity of the Y06 polyhedral units plays an important role in imparting stability to the Y2O3 crystal. These characteristics of the cascades can help explain the stability of the yttria nanoparticles when they are dispersed in oxide dispersion strengthened steels. (C) 2014 Elsevier B.V. All rights reserved.

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