Molecular Dynamics Simulation of Defect Production in Collision Cascades in Zircon

Journal Article · Sat Jan 01 00:00:00 EST 2005 · Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms

DOI:https://doi.org/10.1016/j.nimb.2004.10.060· OSTI ID:15011328

Devanathan, Ram; Corrales, Louis R; Weber, William J; Chartier, Alain; Meis, Constantin

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

Related Subjects

36 MATERIALS SCIENCE
INTERSTITIALS
ION BEAMS
POLYMERIZATION
ZIRCON
MOLECULAR DYNAMICS METHOD
RECOILS
URANIUM
ZIRCONIUM
SILICON
OXYGEN
FRENKEL DEFECTS
ENVIRONMENTAL MOLECULAR SCIENCES LABORATORY
RADIATION EFFECTS
DEFECTS
COMPUTER SIMULATION