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

Proc Natl Acad Sci U S A. 2014 Jul 15;111(28):10045-8. doi: 10.1073/pnas.1405660111. Epub 2014 Jun 30.

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.

Keywords: high pressure; high temperature; network structures; oxide ion radius; oxygen packing.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.