Packing and the structural transformations in liquid and amorphous oxides from ambient to extreme conditions

Anita Zeidler, Philip Stephen Salmon, Lawrie Basil Skinner

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Abstract

Liquid and glassy oxide materials play a vital role in multiple scientific and technological disciplines, but little is known about the part played by oxygen-oxygen interactions in the structural transformations that change their physical properties. Here we show that the coordination number of network-forming structural motifs, which play a key role in defining the topological ordering, can be rationalized in terms of the oxygen-packing fraction over an extensive pressure and temperature range. The result is a structural map for predicting the likely regimes of topological change for a range of oxide materials. This information can be used to forecast when changes may occur to the transport properties and compressibility of, e.g., fluids in planetary interiors, and is a prerequisite for the preparation of new materials following the principles of rational design.
Original languageEnglish
Pages (from-to)10045–10048
Number of pages4
JournalProceedings of the National Academy of Sciences of the United States of America
Volume111
Issue number28
Early online date30 Jun 2014
DOIs
Publication statusPublished - 15 Jul 2014

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Oxides
Oxygen
Pressure
Temperature

Keywords

  • network structures
  • oxygen packing
  • oxide ion radius
  • high pressure
  • high temperature

Cite this

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title = "Packing and the structural transformations in liquid and amorphous oxides from ambient to extreme conditions",
abstract = "Liquid and glassy oxide materials play a vital role in multiple scientific and technological disciplines, but little is known about the part played by oxygen-oxygen interactions in the structural transformations that change their physical properties. Here we show that the coordination number of network-forming structural motifs, which play a key role in defining the topological ordering, can be rationalized in terms of the oxygen-packing fraction over an extensive pressure and temperature range. The result is a structural map for predicting the likely regimes of topological change for a range of oxide materials. This information can be used to forecast when changes may occur to the transport properties and compressibility of, e.g., fluids in planetary interiors, and is a prerequisite for the preparation of new materials following the principles of rational design.",
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AU - Zeidler, Anita

AU - Salmon, Philip Stephen

AU - Skinner, Lawrie Basil

PY - 2014/7/15

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N2 - Liquid and glassy oxide materials play a vital role in multiple scientific and technological disciplines, but little is known about the part played by oxygen-oxygen interactions in the structural transformations that change their physical properties. Here we show that the coordination number of network-forming structural motifs, which play a key role in defining the topological ordering, can be rationalized in terms of the oxygen-packing fraction over an extensive pressure and temperature range. The result is a structural map for predicting the likely regimes of topological change for a range of oxide materials. This information can be used to forecast when changes may occur to the transport properties and compressibility of, e.g., fluids in planetary interiors, and is a prerequisite for the preparation of new materials following the principles of rational design.

AB - Liquid and glassy oxide materials play a vital role in multiple scientific and technological disciplines, but little is known about the part played by oxygen-oxygen interactions in the structural transformations that change their physical properties. Here we show that the coordination number of network-forming structural motifs, which play a key role in defining the topological ordering, can be rationalized in terms of the oxygen-packing fraction over an extensive pressure and temperature range. The result is a structural map for predicting the likely regimes of topological change for a range of oxide materials. This information can be used to forecast when changes may occur to the transport properties and compressibility of, e.g., fluids in planetary interiors, and is a prerequisite for the preparation of new materials following the principles of rational design.

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KW - oxygen packing

KW - oxide ion radius

KW - high pressure

KW - high temperature

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JF - Proceedings of the National Academy of Sciences of the United States of America

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