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Variation of diffusivity with the cation radii in molten salts of superionic conductors containing iodine anion: A molecular dynamics study

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Abstract

A molecular dynamics study of the dependence of diffusivity of the cation on ionic radii in molten AgI is reported. We have employed modified Parinello-Rahman-Vashistha interionic pair potential proposed by Shimojo and Kobayashi.1 Our results suggest that the diffusivity of the cation exhibits an increase followed by a decrease as the ionic radius is increased. Several structural and dynamical properties are reported.

Diffusivity exhibits a maximum when cation radius is varied in a molten salt containing iodide anion. Computed properties include radial distribution function, diffusivity of cation and anion, velocity autocorrelation function, activation energy and intermediate scattering function. The results suggest that the anomalous maximum arises from the Levitation Effect.

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Authors and Affiliations

  1. Solid Sate and Structural Chemistry Unit, Indian Institute of Science, Bangalore, 560 012, India

    SRINIVASA R VARANASI & S YASHONATH

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  1. SRINIVASA R VARANASI
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  2. S YASHONATH
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Correspondence to S YASHONATH.

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Dedicated to Prof. N Sathyamurthy on his 60th birthday

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VARANASI, S.R., YASHONATH, S. Variation of diffusivity with the cation radii in molten salts of superionic conductors containing iodine anion: A molecular dynamics study. J Chem Sci 124, 159–166 (2012). https://doi.org/10.1007/s12039-011-0203-3

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