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Atomistic Simulation of Displacement Cascades in Zircon

Published online by Cambridge University Press:  21 March 2011

R. Devanathan ,
William J. Weber  and
L. Rene Corrales
R. Devanathan
Affiliation:
Dept. of Metallurgical Engineering, IIT Madras, Chennai 600036, India
William J. Weber
Affiliation:
Pacific Northwest National Laboratory, MS K8-93, P.O. Box 999, Richland, WA 99352, USA
L. Rene Corrales
Affiliation:
Pacific Northwest National Laboratory, MS K8-93, P.O. Box 999, Richland, WA 99352, USA
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Abstract

Low-energy displacement cascades in zircon (ZrSiO4) initiated by a Zr primary knock-on atom have been investigated by molecular dynamics (MD) simulations using a Coulombic model for long-range interactions, Buckingham potential for short-range interactions and Ziegler-Biersack potentials for close pair interactions. Displacements are found to occur mainly in the O sublattice, and O replacements by a ring mechanism are predominant. Clusters containing Si interstitials bridged by O interstitials, vacancy clusters and anti-site defects are found to occur. This Si-O-Si bridging is considerable in ZrSiO4 quenched from the melt in MD simulations.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 713: Symposium JJ – Scientific Basis for Nuclear Waste Management XXV , 2002 , JJ11.36
Copyright
Copyright © Materials Research Society 2002

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References

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