Neutron diffraction data and molecular dynamics simulations of the molten mixture Ag(Br0.7I0.3)

Abstract

The structure factors of the ionic liquid mixture Ag(Br(0.7)I(0.3)) at three temperatures, 723, 923, and 1023 K, as well as of the pure molten AgI at 923 K and the pure molten AgBr at 773 and 923 K, were studied experimentally and by means of molecular dynamics simulations. The experiments were carried out using the high intensity total scattering time-of-flight spectrometer, HIT-II, at the KENS spallation neutron source in Japan. The experimental data are very reliable, with the possible exception of the small momentum transfer region, whose accessibility is limited by neutron energy and detector positions. The simulations made use of the semiempirical rigid ion potentials of the Vashishta-Rahman [Phys. Rev. Lett. 40, 1337 (1978)] type using a new set of parameters appropriate for the mixture. Within the known constraints of the pairwise rigid ion potentials, the simulated structure factors are in fair agreement with experiment. The results for the pair distribution functions suggest that the molten mixture retains the superionic character found in previous calculations of both the AgI and AgBr melts. This suggestion is confirmed by the results for the self-diffusion coefficients. Values obtained for the ionic conductivities are also presented.