COMPUTER-SIMULATION OF THE STRUCTURE AND DEFECT PROPERTIES OF ZINC-SULFIDE

被引：50

作者：

WRIGHT, K ^{[1
]}

JACKSON, RA ^{[1
]}

机构：

[1] UNIV KEELE,DEPT CHEM,KEELE ST5 5BG,STAFFS,ENGLAND

来源：

JOURNAL OF MATERIALS CHEMISTRY | 1995年 / 5卷 / 11期

关键词：

D O I：

10.1039/jm9950502037

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：2037 / 2040

页数：4

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