Structure of molten TbCl3 measured by neutron diffraction

Richard Martin, Philip S. Salmon, Adrian C. Barnes, Gabriel J. Cuello

Research output: Contribution to journalLetter

Abstract

The total structure factor of molten TbCl3 at 617ºC was measured by using neutron diffraction. The data are in agreement with results from previous experimental work but the use of a diffractometer having an extended reciprocal-space measurement window leads to improved resolution in real space. Significant discrepancies with the results obtained from recent molecular dynamics simulations carried out using a polarizable ion model, in which the interaction potentials were optimized to enhance agreement with previous diffraction data, are thereby highlighted. It is hence shown that there is considerable scope for the development of this model for TbCl3 and for other trivalent metal halide systems spanning a wide range of ion size ratios.

Original languageEnglish
Pages (from-to)L703-L707
Number of pages5
JournalJournal of Physics: Condensed Matter
Volume14
Issue number43
Early online date18 Oct 2002
DOIs
Publication statusPublished - 4 Nov 2002

Fingerprint

Neutron diffraction
neutron diffraction
Molten materials
Ions
Metal halides
metal halides
Diffractometers
diffractometers
Molecular dynamics
ions
Diffraction
molecular dynamics
Computer simulation
diffraction
simulation
interactions
terbium chloride

Keywords

  • structure
  • molten TbCl3
  • measured
  • neutron diffraction

Cite this

Martin, Richard ; Salmon, Philip S. ; Barnes, Adrian C. ; Cuello, Gabriel J. / Structure of molten TbCl3 measured by neutron diffraction. In: Journal of Physics: Condensed Matter. 2002 ; Vol. 14, No. 43. pp. L703-L707.
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Structure of molten TbCl3 measured by neutron diffraction. / Martin, Richard; Salmon, Philip S.; Barnes, Adrian C.; Cuello, Gabriel J.

In: Journal of Physics: Condensed Matter, Vol. 14, No. 43, 04.11.2002, p. L703-L707.

Research output: Contribution to journalLetter

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T1 - Structure of molten TbCl3 measured by neutron diffraction

AU - Martin, Richard

AU - Salmon, Philip S.

AU - Barnes, Adrian C.

AU - Cuello, Gabriel J.

PY - 2002/11/4

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N2 - The total structure factor of molten TbCl3 at 617ºC was measured by using neutron diffraction. The data are in agreement with results from previous experimental work but the use of a diffractometer having an extended reciprocal-space measurement window leads to improved resolution in real space. Significant discrepancies with the results obtained from recent molecular dynamics simulations carried out using a polarizable ion model, in which the interaction potentials were optimized to enhance agreement with previous diffraction data, are thereby highlighted. It is hence shown that there is considerable scope for the development of this model for TbCl3 and for other trivalent metal halide systems spanning a wide range of ion size ratios.

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