Large molecular dynamics simulations of collision cascades in single-crystal, bi-crystal, and poly-crystal UO2

Classical molecular dynamics simulations have been carried out to study the primary damage due to alpha-decay self-irradiations in single-, bi-, and poly-crystal UO2 matrices. In all the cases no amorphization has been found, only the creation of few point defects is observed. However, in all grain boundary systems numerous point defects are created along the interfaces. Furthermore, cascade morphologies depend strongly on the grain boundary structure. For symmetrical tilt grain boundaries with small misorientation angles (lower than 20 degrees) the structure at the grain boundaries is composed of edge dislocations, whereas for higher misorientation angles is formed by Schottky defects. The grain boundary structure in the poly-crystal is found to be highly disordered. For the last two systems, cascades seem stopped by the interfaces unlike those with edge dislocation grain boundaries. These types of interface act like sink which traps moving atoms. (C) 2009 Elsevier B.V. All rights reserved.