Very low density amorphous phase of zircon

BOLAT S., DURANDURDU M.

JOURNAL OF NON-CRYSTALLINE SOLIDS, cilt.513, ss.137-143, 2019 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 513
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1016/j.jnoncrysol.2019.03.023
  • Dergi Adı: JOURNAL OF NON-CRYSTALLINE SOLIDS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.137-143
  • Anahtar Kelimeler: Amorphous, Zircon, Polymerization, RADIATION-DAMAGE, PRESSURE, ZRSIO4, TRANSFORMATIONS, COMPRESSIBILITY, TRANSITION, BEHAVIOR
  • Karadeniz Teknik Üniversitesi Adresli: Evet

Özet

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.