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Bosko Jarosław
artykuł
Rybicki Jarosław, Witkowska Agnieszka, Principi Emiliano
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.
Poznań
OWN
application/pdf
oai:lib.psnc.pl:538
eng
Jul 30, 2014
May 23, 2014
137
https://lib.psnc.pl/publication/636
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