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

关键词：

D O I：

暂无

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.

引用

页码：513 / 520

页数：8

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