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

James W E Drewitt, Philip S Salmon, Shin Takeda, Yukinobu Kawakita

Research output: Contribution to journal › Article

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.
LanguageEnglish
Article number075104
JournalJournal of Physics-Condensed Matter
Volume21
Issue number7
DOIs
StatusPublished - 2009

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Chemical bonds
Neutron diffraction
neutron diffraction
Molecular dynamics
Molten materials
Computer simulation
chemical bonds
simulation
computerized simulation
Experiments
molecular dynamics

Keywords

  • Neutron diffraction
  • Molecular dynamics
  • Copper compounds
  • Dynamics
  • Bond strength (chemical)

Cite this

The structure of molten CuCl, CuI and their mixtures as investigated by using neutron diffraction. / Drewitt, James W E; Salmon, Philip S; Takeda, Shin; Kawakita, Yukinobu.

In: Journal of Physics-Condensed Matter, Vol. 21, No. 7, 075104, 2009.

Research output: Contribution to journal › Article

Drewitt, JWE, Salmon, PS, Takeda, S & Kawakita, Y 2009, 'The structure of molten CuCl, CuI and their mixtures as investigated by using neutron diffraction', Journal of Physics-Condensed Matter, vol. 21, no. 7, 075104. https://doi.org/10.1088/0953-8984/21/7/075104
Drewitt JWE, Salmon PS, Takeda S, Kawakita Y. The structure of molten CuCl, CuI and their mixtures as investigated by using neutron diffraction. Journal of Physics-Condensed Matter. 2009;21(7). 075104. https://doi.org/10.1088/0953-8984/21/7/075104
Drewitt, James W E ; Salmon, Philip S ; Takeda, Shin ; Kawakita, Yukinobu. / The structure of molten CuCl, CuI and their mixtures as investigated by using neutron diffraction. In: Journal of Physics-Condensed Matter. 2009 ; Vol. 21, No. 7.
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