Structural and transport properties of the AgI–AgBr system in its superionic and molten phases by computer simulation

Abstract Molecular dynamics simulations were performed to investigate the structural properties of AgI–AgBr system in its superionic and molten phases. Parrinelo, Rahman and Vashishta (RVP) type potentials are used for the simulation. The obtained pair distribution functions are in good agreement with the neutron diffraction experimental data. The transport coefficients in these two phases are also calculated from the equilibrium and non-equilibrium molecular dynamics simulation method. In molten phase, the ratios of partial conductivities on constant concentration are found to be constant at different temperatures.