Defect production in collision cascades in zircon has been 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 250 eV to 5 keV were simulated in the NVE ensemble. To obtain good statistics, 5-10 cascades in randomly chosen directions were simulated for each ion and energy. The damage consists 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 increase with PKA mass and energy.
Revised: March 8, 2005 |
Published: January 1, 2005
Citation
Devanathan R., L.R. Corrales, W.J. Weber, A. Chartier, and C. Meis. 2005.Molecular Dynamics Simulation of Defect Production in Collision Cascades in Zircon.Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 228, no. 1-4:299-303.PNNL-SA-42091.