Effective Pair Potentials of Molten AgBr Estimated from Experimental Partial Structure Factors

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  • Mitev Pavlin Dakev
    Institute of Multidisciplinary Research for Advanced Materials, Tohoku University
  • Saito Masatoshi
    School of Health Sciences, Faculty of Medicine, Niigata University
  • Waseda Yoshio
    Institute of Multidisciplinary Research for Advanced Materials, Tohoku University

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Three effective pair potentials of Ag–Br, Br–Br and Ag–Ag pairs in molten AgBr have been calculated from measured partial structural data by applying the modified hypernetted-chain equation coupled with a predictor-corrector method. The present results of pair potentials were also compared with model potentials originally proposed by Vashishta and Rahman. The resultant potentials suggest two characteristic features. One is the relatively shallow minimum in the interaction of Ag–Br pair in the first nearest neighbor region at 0.27 nm, in comparison with the model potential case. The other is both positive and negative deviation from the simple asymptotic form detected in the interaction of Br–Br pair in the range of 0.3∼1.1 nm. These results may be attributed to a particular structural feature of molten AgBr, suggesting not only the purely ionic character.

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