Structure of liquid at the stiffness threshold composition

M. Haye, C. Massobrio, Alfredo Pasquarello, A. De Vita, S. De Leeuw, Roberto Car

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26 Scopus citations

Abstract

We investigate by first-principles molecular dynamics the structural properties of liquid (Formula presented) i.e., (Formula presented) at (Formula presented) This composition is very close to the so-called stiffness threshold composition, at which dramatic changes in a series of experimental properties occur. The calculated total neutron structure factor is in very good agreement with experiment. The results show that liquid (Formula presented) is a good prototype of a chemically ordered network. It consists of (Formula presented) tetrahedra that are connected by either shared Se atoms or Se chains.

Original languageEnglish (US)
Pages (from-to)R14661-R14664
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume58
Issue number22
DOIs
StatePublished - Jan 1 1998

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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