Molecular dynamics simulation on the short-range structure of molten ZnBr2–NaBr and ZnBr2–KBr

Abstract The short-range structure of molten ZnBr 2 –NaBr and ZnBr 2 –KBr has been studied by molecular dynamics simulation. The pair potential employed was a modification of the Born–Mayer–Huggins type with the Busing approximation without the dispersion terms. The calculations were undertaken at different compositions and temperatures. The calculated pair correlation functions, the nearest-neighbor coordination numbers of Br around Zn, the numbers of Br bridging to adjacent Zn and the angular distributions Br–Zn–Br were in good agreement with the experimental results obtained by X-ray diffraction and Raman spectroscopy in which the number of bridging ZnBr 4 -type tetrahedra decreased with increasing alkali bromide concentration.