Journal
JOURNAL OF NON-CRYSTALLINE SOLIDS
Volume 513, Issue -, Pages 137-143Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jnoncrysol.2019.03.023
Keywords
Amorphous; Zircon; Polymerization
Funding
- Abdullah Giil University support foundation, Turkey
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Using a reliable ab initio molecular dynamics method, we investigate the rapid solidification of the zircon melt. Accompanied by amorphization, a drastic volume expansion of 27% is perceived. This value is fairly larger than 18% observed in the metamict zircon. Such a large volume swelling leads to a significant decrease in the mean coordination number of Zr atoms, which is about 5.66 and the lowest one reported so far. On the other hand, the volume expansion is found to have almost no impact on the average coordination number of Si atoms i.e., they maintain their tetragonal coordination. As suggested by earlier investigations, the polymerization of SiO4 units is witnessed but our model shows the highest polymerization with respect to the previous simulations. Based on our findings, we propose that our model does not represent the metamict zircon but a very low density amorphous phase of zircon.
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