A TRANSFERABLE INTERATOMIC POTENTIAL FOR CALCIUM-CARBONATE

被引：21
|
作者：
JACKSON, RA
PRICE, GD
机构：
[1] UNIV KEELE,DEPT CHEM,KEELE ST5 5BG,STAFFS,ENGLAND
[2] UNIV LONDON UNIV COLL,DEPT GEOL SCI,LONDON WC1E 6BT,ENGLAND
来源：
MOLECULAR SIMULATION | 1992年 / 9卷 / 02期
关键词：
CALCIUM CARBONATE; CALCITE; ARAGONITE; POTENTIALS; ENERGY MINIMIZATION;
D O I：
10.1080/08927029208050610
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：
The development of an interatomic potential for calcium carbonate is described. The potential is fitted to calcite and then transferred to aragonite. The calculated structure and trend in lattice energies are both compared with experimental values.
引用
收藏
页码：175 / 177
页数：3
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