Durandurdu, Murat2025-09-252025-09-2520150022-45961095-726Xhttps://doi.org/10.1016/j.jssc.2015.07.010https://hdl.handle.net/20.500.12573/4293Durandurdu, Murat/0000-0001-5636-3183The 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.eninfo:eu-repo/semantics/closedAccessZirconiaPost-CotunniteCeramicArticle10.1016/j.jssc.2015.07.0102-s2.0-84937207687