Improved rigid ion model of molten zinc chloride

P. N. Kumta, P. A. Deymier, S. H. Risbud

Research output: Contribution to journalArticle

25 Scopus citations

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 languageEnglish (US)
Pages (from-to)85-92
Number of pages8
JournalPhysica B: Physics of Condensed Matter
Volume153
Issue number1-3
DOIs
StatePublished - Oct 1988

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

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