Improved rigid ion model of molten zinc chloride

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

doi:10.1016/0921-4526(88)90037-3

Improved rigid ion model of molten zinc chloride

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

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28 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 language	English (US)
Pages (from-to)	85-92
Number of pages	8
Journal	Physica B: Physics of Condensed Matter
Volume	153
Issue number	1-3
DOIs	https://doi.org/10.1016/0921-4526(88)90037-3
State	Published - Oct 1988

ASJC Scopus subject areas

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

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10.1016/0921-4526(88)90037-3

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author = "Kumta, {P. N.} and Deymier, {P. A.} and Risbud, {S. H.}",

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AU - Deymier, P. A.

AU - Risbud, S. H.

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N2 - 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.

AB - 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.

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Improved rigid ion model of molten zinc chloride

Abstract

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