Low energy displacement cascades in zircon (ZrSiO4) initiated by a Zr primary knock-on atom have been investigated by molecular dynamics simulations using a Coulombic model for long-range interactions, Buckingham potential for short-range interactions and Ziegler-Biersack potentials for close pair interactions. Displacements were found to occur mainly in the O sublattice, and O replacements by a ring mechanism were predominant. Clusters containing Si interstitials bridged by O interstitials, vacancy clusters and anti-site defects were found to occur. This Si-O-Si bridging is considerable in quenched liquid ZrSiO4.
Revised: March 22, 2004 |
Published: May 6, 2002
Citation
Devanathan R., W.J. Weber, and L.R. Corrales. 2002.Atomistic Simulation of Displacement Cascades in Zircon. In Scientific Basis for Nuclear Waste Management XXV, Materials Research Society Symposium Proceedings, edited by BP McGrail and GA Cragnolino, 713, 513-520, paper no. JJ11.36. Warrendale, Pennsylvania:Materials Research Society.PNNL-SA-35574.