The structure of molten CuCl, CuI and their mixtures as investigated by using neutron diffraction

James W. E. Drewitt*, Philip S. Salmon, Shin'ichi Takeda, Yukinobu Kawakita

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

7 Citations (Scopus)

Abstract

The structure of molten CuCl, CuI and their mixtures (CuCl)(x) (CuI)(1-x) with x = 0.294, 0.576, 0.801 was studied by using neutron diffraction. The results are discussed by reference to the information that is available on the structure of CuCl and CuI from experiment, theory and computer simulation. The comparison points to a need for more realistic models for the CuCl-CuI system which should take into account the presence of chemical bonds that have been found in CuI by the application of ab initio molecular dynamics methods.

Original languageEnglish
Article number075104
JournalJournal of Physics Condensed Matter
Volume21
DOIs
Publication statusPublished - 18 Feb 2009

Keywords

  • MOLECULAR-DYNAMICS SIMULATIONS
  • RAY-SCATTERING MEASUREMENTS
  • SILVER-IODIDE MELTS
  • COPPER HALIDES
  • IONIC-CONDUCTION
  • CUPROUS HALIDES
  • SUPERIONIC CONDUCTORS
  • ISOTOPIC-SUBSTITUTION
  • CHALCOHALIDE GLASSES
  • ULTRASONIC VELOCITY

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