We have developed a new rigid ion model for the simulation of molten ZnCl2. A molecular dynamics simulation of this model under a constant pressure of 1 atm and a constant temperature of 1200 K resulted in a successful description of the short-range order in the liquid state. The resulting short range structure is presented with respect to the coordination of the Zn2+ ions and the Zn-Cl-Zn bond angle. Improvements offered by this model over the currently existing ionic potentials are discussed with particular regard to the Zn-Zn correlation.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Electrical and Electronic Engineering