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1 Computational Methods in Science and Technology

1 2002

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A comparison between MD- and EXAFS-extracted structural data for ternary RbBrl – xIx

Bosko J., Rybicki J., Witkowska A., Principi E.

Computational Methods in Science and Technology

2002

Vol. 8, nr 2

7--12

The structure of ternary salts of the composition RbBr1-xIx, x = 0.0, 0.1, 0.2, 0.4, 0.6, 0.8, 0.9 and 1.0 is discussed. In particular, a comparison is made of the structural results obtained from an X-ray absorption spectroscopy (XAS) experiment and the corresponding data obtained in classical molecular dynamics (MD) simulations. In MD simulations, realized in the isobaric-isothermal (NpT) ensemble, the Dixon and Sangster's potential parameterisation (M. Dixon and M. J. L. Sangster, J. Phys. C: Solid State Phys., 9, 3381 (1976)) has been applied. The ability of the theoretical model of interatomic interaction to reproduce the structural properties observed in the EXAFS experiment is critically discussed.