Defect production in energetic collision cascades in zircon has been studied by molecular dynamics simulation using a partial charge model combined with the Ziegler-Biersack-Littmark potential. Energy dissipation, defect accumulation, Si-O-Si polymerization, and Zr coordination number were examined for 10 keV and 30 keV U recoils simulated in the constant NVE ensemble. For both energies an amorphous core was produced with features similar to that of melt quenched zircon. Disordered Si ions in this core were polymerized with an average degree of polymerization of 1.5, while disordered Zr ions showed a coordination number of about 6 in agreement with EXAFS results. These results suggest that nano-scale phase separation into silica- and zirconia-rich regions occurs in the amorphous core.
Revised: April 20, 2011 |
Published: September 1, 2006
Citation
Devanathan R., L.R. Corrales, W.J. Weber, A. Chartier, and C. Meis. 2006.Atomistic Simulation of Collision Cascades in Zircon.Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 250, no. 1-2:46-49.PNNL-SA-47036.doi:10.1016/j.nimb.2006.04.109