Computer simulation of the structure and defect properties of zinc sulfide

Kate Wright, Robert A. Jackson

Research output: Contribution to journalArticlepeer-review

49 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)2037-2040
Number of pages4
JournalJournal of Materials Chemistry
Issue number11
Publication statusPublished - 1 Jan 1995
Externally publishedYes


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