Amorphous zircon at high pressure


BOLAT S., DURANDURDU M.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, vol.153, 2021 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 153
  • Publication Date: 2021
  • Doi Number: 10.1016/j.jpcs.2021.109991
  • Title of Journal : JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Abstract

The high-pressure behavior of a very low-density amorphous zircon model having Zr (Si) coordination of 5.6 (4.02) is explored by ab initio simulations. Two consecutive pressure-induced phase modifications are proposed for this material. The first transition is from a very low-density amorphous state to a dense amorphous state having Zr (Si) coordination of 7.3 (4.5). The second one is from the dense phase to a high-density amorphous structure with Zr and Si coordination numbers of about 8 and 5.5, correspondingly. Both phase changes proceed progressively. The first phase transformation is irreversible whist the second one is reversible.