Ab initio modelling of alumina

被引：8

作者：

Kenny, SD ^{[1
]}

Nguyen-Manh, D ^{[1
]}

Fujitani, H ^{[1
]}

Sutton, AP ^{[1
]}

机构：

[1] Univ Oxford, Dept Mat, Oxford OX1 3PH, England

来源：

PHILOSOPHICAL MAGAZINE LETTERS | 1998年 / 78卷 / 06期

关键词：

D O I：

10.1080/095008398177698

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have performed extensive ab initio modelling of alumina, calculating energy differences between Various possible structures and highlighting the reasons why alumina forms in the corundum structure. We have also performed Harris-Foulkes calculations for these structures and demonstrate the remarkably accurate results that this method gives for these very complex structures.

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页码：469 / 476

页数：8

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