Novel high-pressure phase of ZrO2: An ab initio prediction


Durandurdu M.

JOURNAL OF SOLID STATE CHEMISTRY, vol.230, pp.233-236, 2015 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 230
  • Publication Date: 2015
  • Doi Number: 10.1016/j.jssc.2015.07.010
  • Title of Journal : JOURNAL OF SOLID STATE CHEMISTRY
  • Page Numbers: pp.233-236

Abstract

The high-pressure behavior of the orthorhombic cotunnite type ZrO2 is explored using an ab initio constant pressure technique. For the first time, a novel hexagonal phase (Ni2In type) within P6(3)/mmc symmetry is predicted through the simulation. The Ni2In type crystal is the densest high-pressure phase of ZrO2 proposed so far and has not been observed in other metal dioxides at high pressure before. The phase transformation is accompanied by a small volume drop and likely to occur around 380 GPa in experiment. (C) 2015 Elsevier Inc. All rights reserved.