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
收藏
页码：2037 / 2040
页数：4
相关论文
共 50 条
  • [31] ELECTROREFLECTANCE AND CRYSTAL-STRUCTURE OF THIN ZINC-SULFIDE FILMS
    LAHTINEN, JA
    TUOMI, T
    ACTA POLYTECHNICA SCANDINAVICA-APPLIED PHYSICS SERIES, 1983, (138): : 97 - 102
  • [32] OPTICAL AND MECHANICAL-PROPERTIES OF ZINC-SULFIDE DIAMOND COMPOSITES
    XUE, LA
    FARQUHAR, DS
    NOH, TW
    SIEVERS, AJ
    RAJ, R
    ACTA METALLURGICA ET MATERIALIA, 1990, 38 (09): : 1743 - +
  • [33] EFFECT OF MODIFIERS ON SURFACE PROPERTIES OF POWDER ZINC-SULFIDE CATHODOLUMINOPHORES
    SOSHCHIN, NP
    ORLOV, IN
    AMIRYAN, AM
    IZVESTIYA AKADEMII NAUK SSSR SERIYA FIZICHESKAYA, 1969, 33 (06): : 984 - &
  • [34] SOME PROPERTIES OF HETEROJUNCTIONS WITH ZINC-SULFIDE SINGLE-CRYSTALS
    GORBIK, PP
    KOMASHCHENKO, VN
    FEDORUS, GA
    SOVIET PHYSICS SEMICONDUCTORS-USSR, 1977, 11 (11): : 1300 - 1301
  • [35] EXPERIMENTAL REVEALING STRUCTURE OF AN ELECTROLUMINESCENCE SPECTRUM OF ZINC-SULFIDE LUMINOPHORS
    USHAKOV, YV
    OPTIKA I SPEKTROSKOPIYA, 1976, 40 (03): : 541 - 545
  • [36] COMPUTER-SIMULATION OF THE CRYSTAL-STRUCTURE AND THERMODYNAMIC PROPERTIES OF ORTHOSILICATES
    URUSOV, VS
    DUBROVINSKII, LS
    PILOIAN, GO
    DUBROVINSKAIA, NA
    DOKLADY AKADEMII NAUK SSSR, 1988, 301 (01): : 102 - 107
  • [37] THE CRYSTAL LIQUID INTERFACE - STRUCTURE AND PROPERTIES FROM COMPUTER-SIMULATION
    LAIRD, BB
    HAYMET, ADJ
    CHEMICAL REVIEWS, 1992, 92 (08) : 1819 - 1837
  • [38] CATHODOLUMINESCENCE IN THIN ZINC-SULFIDE FILMS
    ASHTON, LJ
    HAWKES, JFB
    JOURNAL OF PHYSICS D-APPLIED PHYSICS, 1986, 19 (07) : 1343 - 1352
  • [39] ROASTING OF ZINC-SULFIDE, LEAD SULFIDE, COPPER SULFIDE AND IRON SULFIDE
    VESELY, V
    HARTMAN, M
    SVOBODA, K
    MRACEK, J
    CHEMICKE LISTY, 1991, 85 (01): : 9 - 29
  • [40] COPPER DISTRIBUTION IN MINERALS OF ZINC-SULFIDE
    TAUSON, VL
    MAKEYEV, AB
    AKIMOV, VV
    PARADINA, LF
    GEOKHIMIYA, 1988, (04): : 492 - 505
12345