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Title: Novel high-pressure phase of ZrO{sub 2}: An ab initio prediction

Abstract

The high-pressure behavior of the orthorhombic cotunnite type ZrO{sub 2} is explored using an ab initio constant pressure technique. For the first time, a novel hexagonal phase (Ni{sub 2}In type) within P6{sub 3}/mmc symmetry is predicted through the simulation. The Ni{sub 2}In type crystal is the densest high-pressure phase of ZrO{sub 2} 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. - Graphical abstract: Post-cotunnite Ni{sub 2}In type hexagonal phase forms in zirconia at high pressure. - Highlights: • A post-cotunnite phase is predicted for ZrO{sub 2} through an ab initio simulation. • Cotunnite ZrO{sub 2} adopts the Ni{sub 2}In type structure at high pressure. • The Ni{sub 2}In type structure is the densest high-pressure phase of ZrO{sub 2} proposed so far. • The preferred mechanism in ZrO{sub 2} differs from the other metal dioxides.

Authors:
Publication Date:
OSTI Identifier:
22486811
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 230; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CERAMICS; CRYSTALS; HCP LATTICES; INDIUM ALLOYS; NICKEL BASE ALLOYS; ORTHORHOMBIC LATTICES; PHASE TRANSFORMATIONS; PRESSURE DEPENDENCE; PRESSURE RANGE GIGA PA; ZIRCONIUM OXIDES

Citation Formats

Durandurdu, Murat, E-mail: murat.durandurdu@agu.edu.tr. Novel high-pressure phase of ZrO{sub 2}: An ab initio prediction. United States: N. p., 2015. Web. doi:10.1016/J.JSSC.2015.07.010.
Durandurdu, Murat, E-mail: murat.durandurdu@agu.edu.tr. Novel high-pressure phase of ZrO{sub 2}: An ab initio prediction. United States. doi:10.1016/J.JSSC.2015.07.010.
Durandurdu, Murat, E-mail: murat.durandurdu@agu.edu.tr. Thu . "Novel high-pressure phase of ZrO{sub 2}: An ab initio prediction". United States. doi:10.1016/J.JSSC.2015.07.010.
@article{osti_22486811,
title = {Novel high-pressure phase of ZrO{sub 2}: An ab initio prediction},
author = {Durandurdu, Murat, E-mail: murat.durandurdu@agu.edu.tr},
abstractNote = {The high-pressure behavior of the orthorhombic cotunnite type ZrO{sub 2} is explored using an ab initio constant pressure technique. For the first time, a novel hexagonal phase (Ni{sub 2}In type) within P6{sub 3}/mmc symmetry is predicted through the simulation. The Ni{sub 2}In type crystal is the densest high-pressure phase of ZrO{sub 2} 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. - Graphical abstract: Post-cotunnite Ni{sub 2}In type hexagonal phase forms in zirconia at high pressure. - Highlights: • A post-cotunnite phase is predicted for ZrO{sub 2} through an ab initio simulation. • Cotunnite ZrO{sub 2} adopts the Ni{sub 2}In type structure at high pressure. • The Ni{sub 2}In type structure is the densest high-pressure phase of ZrO{sub 2} proposed so far. • The preferred mechanism in ZrO{sub 2} differs from the other metal dioxides.},
doi = {10.1016/J.JSSC.2015.07.010},
journal = {Journal of Solid State Chemistry},
number = ,
volume = 230,
place = {United States},
year = {Thu Oct 15 00:00:00 EDT 2015},
month = {Thu Oct 15 00:00:00 EDT 2015}
}