Computer simulation of the structure of ZnCl2 melt based on diffraction data

Models of liquid ZnCl2 were constructed at 600 K with varying the formal charges of the ions. The models, which took into account diffraction data on partial pair correlation functions, were obtained with the use of the BELION algorithm suggested earlier. The calculated structural characteristics were in close agreement with the diffraction data. System energy with respect to a gas of neutral atoms was minimized by varying the charges of ions; a minimum was attained at a +2 charge of zinc ions, and the corresponding energy was close to the value determined experimentally. The non-Coulomb contributions to interparticle potentials were reproduced. For the Zn-Zn pair, this contribution passed a sharp minimum 1.99 eV deep at a 2.85 Angstrom distance. The diffusion mobility of particles was very low at 600 K. The density of vibrational states for each type of ion and the total density of states were determined. The corresponding curves for ions of both types were fairly broad, and the total density of states had the shape of a bell without well-defined peaks corresponding to certain vibrational modes.