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Title: Atomistic Simulation of Displacement Cascades in Zircon

Abstract

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.

Authors:
; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab., Richland, WA (US)
Sponsoring Org.:
US Department of Energy (US)
OSTI Identifier:
15003503
Report Number(s):
PNNL-SA-35574
KC0201020; TRN: US200413%%203
DOE Contract Number:  
AC06-76RL01830
Resource Type:
Conference
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
Subject:
12 MANAGEMENT OF RADIOACTIVE WASTES, AND NON-RADIOACTIVE WASTES FROM NUCLEAR FACILITIES; ATOMS; BUCKINGHAM POTENTIAL; DEFECTS; INTERACTION RANGE; INTERSTITIALS; KNOCK-ON; MANAGEMENT; RADIOACTIVE WASTES; SIMULATION; ZIRCON; COMPUTER SIMULATIONS; RADIATION EFFECTS

Citation Formats

Devanathan, Ram, Weber, William J., Corrales, Louis R., and BP McGrail and GA Cragnolino. Atomistic Simulation of Displacement Cascades in Zircon. United States: N. p., 2002. Web.
Devanathan, Ram, Weber, William J., Corrales, Louis R., & BP McGrail and GA Cragnolino. Atomistic Simulation of Displacement Cascades in Zircon. United States.
Devanathan, Ram, Weber, William J., Corrales, Louis R., and BP McGrail and GA Cragnolino. Mon . "Atomistic Simulation of Displacement Cascades in Zircon". United States.
@article{osti_15003503,
title = {Atomistic Simulation of Displacement Cascades in Zircon},
author = {Devanathan, Ram and Weber, William J. and Corrales, Louis R. and BP McGrail and GA Cragnolino},
abstractNote = {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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2002},
month = {5}
}

Conference:
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