Molecular Dynamics Simulation of Defect Production in Collision Cascades in Zircon
Journal Article
·
· Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms
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.
- Research Organization:
- Pacific Northwest National Lab., Richland, WA (US), Environmental Molecular Sciences Laboratory (US)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 15011328
- Report Number(s):
- PNNL-SA-42091; 3534a; 8208; KC0201020; TRN: US0501009
- Journal Information:
- Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms, Vol. 228, Issue 1-4; Other Information: PBD: 1 Jan 2005
- Country of Publication:
- United States
- Language:
- English
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