Abstract
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.
Original language | English (US) |
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Pages (from-to) | 85-92 |
Number of pages | 8 |
Journal | Physica B: Physics of Condensed Matter |
Volume | 153 |
Issue number | 1-3 |
DOIs | |
State | Published - Oct 1988 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Electrical and Electronic Engineering