Atomistic simulation of displacement cascades in zircon

被引：0
|
作者：
Devanathan, R [1 ]
Weber, WJ [1 ]
Corrales, LR [1 ]
机构：
[1] Indian Inst Technol, Dept Met Engn, Madras 600036, Tamil Nadu, India
来源：
SCIENTIFIC BASIS FOR NUCLEAR WASTE MANAGEMENT XXV | 2002年 / 713卷
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D O I：
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中图分类号：
X [环境科学、安全科学];
学科分类号：
08 ; 0830 ;
摘要：
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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页码：513 / 520
页数：8
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