CALCULATED BULK AND SURFACE-PROPERTIES OF SULFATES

被引：100
作者：
ALLAN, NL
ROHL, AL
GAY, DH
CATLOW, CRA
DAVEY, RJ
MACKRODT, WC
机构：
[1] UCL ROYAL INST GREAT BRITAIN, LONDON W1X 4BS, ENGLAND
[2] ICI CHEM & POLYMERS LTD, RUNCORN WA7 4QD, CHESHIRE, ENGLAND
来源：
FARADAY DISCUSSIONS | 1993年 / 95卷
关键词：
D O I：
10.1039/fd9939500273
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：
Atomistic simulation techniques are used to model a range of sulfates. Two widely different sets of potentials have been developed. The first is based on shell model, electron-gas potentials; the second is a rigid ion model which treats inter- and intra-molecular forces differently. The success of the potential models has been demonstrated by comparing calculated and experimental lattice parameters and elastic constants. The structures and energetics of surfaces of barite (BaSO4) are examined in detail, allowing for the effects of surface relaxation. The two lowest-energy surfaces are {001} and {210} which dominate the calculated equilibrium morphology.
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收藏
页码：273 / 280
页数：8
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