Improved rigid ion model of molten zinc chloride

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

Research output: Contribution to journalArticle

25 Citations (Scopus)

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: Condensed Matter
Volume153
Issue number1-3
DOIs
StatePublished - 1988

Fingerprint

zinc chlorides
Zinc chloride
Molten materials
Ions
ions
Molecular dynamics
simulation
molecular dynamics
Computer simulation
Liquids
liquids
zinc chloride
Temperature
temperature

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Improved rigid ion model of molten zinc chloride. / Kumta, P. N.; Deymier, Pierre A; Risbud, S. H.

In: Physica B: Condensed Matter, Vol. 153, No. 1-3, 1988, p. 85-92.

Research output: Contribution to journalArticle

Kumta, P. N. ; Deymier, Pierre A ; Risbud, S. H. / Improved rigid ion model of molten zinc chloride. In: Physica B: Condensed Matter. 1988 ; Vol. 153, No. 1-3. pp. 85-92.
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