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Title: Single ion dynamics in molten sodium bromide

We present a study on the single ion dynamics in the molten alkali halide NaBr. Quasielastic neutron scattering was employed to extract the self-diffusion coefficient of the sodium ions at three temperatures. Molecular dynamics simulations using rigid and polarizable ion models have been performed in parallel to extract the sodium and bromide single dynamics and ionic conductivities. Two methods have been employed to derive the ion diffusion, calculating the mean squared displacements and the velocity autocorrelation functions, as well as analysing the increase of the line widths of the self-dynamic structure factors. The sodium diffusion coefficients show a remarkable good agreement between experiment and simulation utilising the polarisable potential.
Authors:
;  [1] ;  [2]
  1. Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, 08034 Barcelona (Spain)
  2. ISIS Facility, Rutherford Appleton Laboratory, Didcot OX11 0QX (United Kingdom)
Publication Date:
OSTI Identifier:
22415435
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; LINE WIDTHS; MOLECULAR DYNAMICS METHOD; NEUTRON DIFFRACTION; POTENTIALS; QUASI-ELASTIC SCATTERING; SELF-DIFFUSION; SODIUM; SODIUM BROMIDES; SODIUM IONS; STRUCTURE FACTORS