Atomistic simulation of track formation by energetic recoils in zircon.

ABSTRACT

We have performed classical molecular dynamics simulations of fission track formation in zircon. We simulated the passage of a swift heavy ion through crystalline zircon using cylindrical thermal spikes with energy deposition (dE/dx) of 2.5-12.8 keV nm( - 1) and a radius of 3 nm. At a low dE/dx of 2.55 keV nm( - 1), the structural damage recovered almost completely and a damage track was not produced. At higher values of dE/dx, tracks were observed and the radius of the track increased with increasing dE/dx. Our structural analysis shows amorphization in the core of the track and phase separation into Si-rich regions near the center of the track and Zr-rich regions near the periphery. These simulations establish a threshold dE/dx for fission track formation in zircon that is relevant to thermochronology and nuclear waste immobilization.