Atomistic Simulation of Displacement Cascades in Zircon
Conference
·
OSTI ID:15003503
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.
- Research Organization:
- Pacific Northwest National Lab., Richland, WA (US)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 15003503
- Report Number(s):
- PNNL-SA-35574; KC0201020; TRN: US200413%%203
- Resource Relation:
- Conference: Scientific Basis for Nuclear Waste Management XXV, Conference location not supplied, Conference dates not supplied; Other Information: PBD: 6 May 2002
- Country of Publication:
- United States
- Language:
- English
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