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Title: Atomistic Simulation of Collision Cascades in Zircon

Abstract

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.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
891416
Report Number(s):
PNNL-SA-47036
3534b; 8208; KC0201020; TRN: US0605356
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms, 250(1-2):46-49
Additional Journal Information:
Journal Name: Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms, 250(1-2):46-49
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; COORDINATION NUMBER; CRYSTAL DEFECTS; ENERGY LOSSES; POLYMERIZATION; ZIRCON; MOLECULAR DYNAMICS METHOD; RECOILS; SILICA; AMORPHOUS STATE; molecular dynamics, radiation damage, zircon, nuclear waste disposal; Environmental Molecular Sciences Laboratory

Citation Formats

Devanathan, Ram, Corrales, Louis R, Weber, William J, Chartier, Alain, and Meis, Constantin. Atomistic Simulation of Collision Cascades in Zircon. United States: N. p., 2006. Web. doi:10.1016/j.nimb.2006.04.109.
Devanathan, Ram, Corrales, Louis R, Weber, William J, Chartier, Alain, & Meis, Constantin. Atomistic Simulation of Collision Cascades in Zircon. United States. https://doi.org/10.1016/j.nimb.2006.04.109
Devanathan, Ram, Corrales, Louis R, Weber, William J, Chartier, Alain, and Meis, Constantin. 2006. "Atomistic Simulation of Collision Cascades in Zircon". United States. https://doi.org/10.1016/j.nimb.2006.04.109.
@article{osti_891416,
title = {Atomistic Simulation of Collision Cascades in Zircon},
author = {Devanathan, Ram and Corrales, Louis R and Weber, William J and Chartier, Alain and Meis, Constantin},
abstractNote = {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.},
doi = {10.1016/j.nimb.2006.04.109},
url = {https://www.osti.gov/biblio/891416}, journal = {Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms, 250(1-2):46-49},
number = ,
volume = ,
place = {United States},
year = {Fri Sep 01 00:00:00 EDT 2006},
month = {Fri Sep 01 00:00:00 EDT 2006}
}