Molecular-dynamics simulation of threshold displacement energies in zircon

Molecular-dynamics simulations were used to examine the displacement threshold energy (E-d) surface for Zr, Si and O in zircon using two different interatomic potentials. For each sublattice, the simulation was repeated from different initial conditions to estimate the uncertainty in the calculated value of E-d. The displacement threshold energies vary considerably with crystallographic direction and sublattice. Based on the present simulations and previous experimental studies, this work recommends E-d values of 75, 75 and 60 eV for Zr, Si and O, respectively. to be used in Monte Carlo simulations of irradiation damage profile in zircon. (C) 2009 Elsevier B.V. All rights reserved