Journal of Chemical Physics 2011-01-07

The structure of molten AgCl, AgI and their eutectic mixture as studied by molecular dynamics simulations of polarizable ion model potentials.

Olga Alcaraz, Vicente Bitrián, Joaquim Trullàs

文献索引：J. Chem. Phys. 134(1) , 014505, (2011)

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摘要

The structure of molten AgCl, AgI, and their eutectic mixture Ag(Cl(0.43)I(0.57)) is studied by means of molecular dynamics simulations of polarizable ion model potentials. The corresponding static coherent structure factors reproduce quite well the available neutron scattering data. The qualitative behavior of the simulated partial structure factors and radial distribution functions for molten AgCl and AgI is that predicted by the reverse Monte Carlo modeling of the experimental data. The AgI results are also in qualitative agreement with those calculated from ab initio molecular dynamics.