PNNL

Abstract

Atomic-scale computer simulations are used to study defect accumulation and amorphization due to alpha decay in zircon (ZrSiO4). The displacement cascades, which represent 234U recoil nuclei from alpha-decay of 238Pu in zircon, are generated using a crystalline binary collision model, and the stochastic production of defects in the crystal lattice, recombination of defects, and the identification of amorphous regions are followed within the framework of a kinetic Monte Carlo simulation. Within the model, amorphous regions are identified as those having a critical density of Zr vacancies. The simulation predicts the interstitial content and amorphous fraction as functions of dose that are consistent with experimental data at 300 K for 238Pu-doped zircon, which indicate that the kinetic Monte Carlo model for behavior in zircon at 300 K is reasonable.