Interatomic potentials for the simulation of the zinc-blende and wurtzite forms of ZnS and CdS: Bulk structure, properties, and phase stability

Kate Wright, Julian D. Gale

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106 Citations (Scopus)

Abstract

We present new interatomic potentials with which to model the structures and stabilities of the zinc-blende (ZB) and wurtzite (W) polytypes of ZnS and CdS. The potentials are able to reproduce many of the properties of all four minerals to within a few percent of the experimental values. In contrast to the majority of previous forcefields, the calculated relative stabilities of the cubic and hexagonal phases are found to be in the correct order for both ZnS and CdS, with the key being the inclusion of a four-body contribution to the energy, For ZnS, the cubic polytype is predicted to be the most favorable while for CdS, the hexagonal phase is the more stable. In solid solutions of Zn xCd1-xS we find that the transition from hexagonal to cubic occurs for a composition of x=0.6.

Original languageEnglish
Article number035211
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume70
Issue number3
DOIs
Publication statusPublished - 1 Jul 2004
Externally publishedYes

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