Issue 11, 1995
From the journal:

Journal of Materials Chemistry

Computer simulation of the structure and defect properties of zinc sulfide

Kate Wright  and  Robert A. Jackson  

Abstract

Empirical fitting methods have been used to develop interatomic potential parameters with which to simulate zinc sulfide. Our potentials are able to reproduce the structure and elastic constants to within a few per cent of the experimental values. In this paper we present new interatomic potentials for sulfides and the results of our simulations of both the perfect and defective lattice properties of sphalerite and wurtzite. The calculations suggest that Zn diffusion in ZnS takes place via an interstitial mechanism, whilst S diffuses by way of vacancies in the lattice.

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Article information

DOI
https://doi.org/10.1039/JM9950502037
Article type
Paper

J. Mater. Chem., 1995,5, 2037-2040

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Computer simulation of the structure and defect properties of zinc sulfide

K. Wright and R. A. Jackson, J. Mater. Chem., 1995, 5, 2037 DOI: 10.1039/JM9950502037

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