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

Durandurdu, Murat

doi:10.1016/J.JSSC.2015.07.010

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

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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:: Durandurdu, Murat

Publication Date:: Thu Oct 15 00:00:00 EDT 2015

OSTI Identifier:: 22486811

Resource Type:: Journal Article

Journal Name:: Journal of Solid State Chemistry

Additional Journal Information:: 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); Journal ID: ISSN 0022-4596

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. 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.

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                    Durandurdu, Murat. Novel high-pressure phase of ZrO{sub 2}: An ab initio prediction.  United States.  https://doi.org/10.1016/J.JSSC.2015.07.010

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                    Durandurdu, Murat. 2015.  
        "Novel high-pressure phase of ZrO{sub 2}: An ab initio prediction".  United States.  https://doi.org/10.1016/J.JSSC.2015.07.010.

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@article{osti_22486811,

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

  author       = {Durandurdu, Murat},

  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},

  url          = {https://www.osti.gov/biblio/22486811},
  journal      = {Journal of Solid State Chemistry},

  issn         = {0022-4596},

  number       = ,

  volume       = 230,

  place        = {United States},

  year         = {Thu Oct 15 00:00:00 EDT 2015},

  month        = {Thu Oct 15 00:00:00 EDT 2015}

}

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