Calculating the effects of surface relaxation on morphology

被引：29

作者：

Rohl, AL ^{[1
]}

Gay, DH ^{[1
]}

机构：

[1] UCL ROYAL INST GREAT BRITAIN, LONDON W1X 4BS, ENGLAND

来源：

JOURNAL OF CRYSTAL GROWTH | 1996年 / 166卷 / 1-4期

关键词：

D O I：

10.1016/0022-0248(96)00118-2

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

A new computer code (MARVW), employing 2D periodic boundary conditions, has recently been developed for the simulation of surfaces and interfaces. One application of MARVW is the calculation of equilibrium and growth morphologies including, for the first time, the effects of surface relaxation on both morphology types. Furthermore it incorporates molecular mechanics force fields, allowing the study of surface relaxation on systems containing molecular species. The relaxation of the faces of alpha-Fe2O3 (haematite) and succinic acid have been simulated and their effects on morphology determined.

引用

收藏

页码：84 / 90

页数：7

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