Defect production in collision cascades in zircon was examined by molecular dynamics simulations using a partial charge model combined with the Ziegler–Biersack–Littmark potential. U, Zr, Si and O recoils with energies ranging from 250eV to 5keV were simulated in the NVE ensemble. To obtain good statistics, 5 to 10 cascades in randomly chosen directions were simulated for each ion and energy. The damage consisted of mainly Si and O Frenkel pairs, a smaller number of Zr Frenkel pairs, and Zr on Si antisite defects. Defect production, interstitial clustering, ion beam mixing and Si–O–Si polymerization increased with primary knock-on mass and energy.

Molecular Dynamics Simulation of Defect Production in Collision Cascades in Zircon. R.Devanathan, L.R.Corrales, W.J.Weber, A.Chartier, C.Meis: Nuclear Instruments and Methods in Physics Research Section B, 2005, 228[1-4], 299-303