Improved Rigid Ion Model of Molten Zinc Chloride

  title={Improved Rigid Ion Model of Molten Zinc Chloride},
  author={Prashant N. Kumta and Subhash H. Risbud},
We have developed a new rigid ion model for the simulation of molten ZnCL. A molecular dynamics simulation of this model under a constant pressure of 1 atm and a constant tempera ture 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 Zn 2+ ions and the Z n C I Z n bond angle. Improvements offered by this model over the currently existing ionic potentials are… CONTINUE READING