COHESION IN ALUMINUM SYSTEMS - A 1ST-PRINCIPLES ASSESSMENT OF GLUE SCHEMES

被引：64

作者：

ROBERTSON, IJ ^{[1
]}

HEINE, V ^{[1
]}

PAYNE, MC ^{[1
]}

机构：

[1] UNIV CAMBRIDGE,CAVENDISH LAB,MADINGLEY RD,CAMBRIDGE CB3 0HE,ENGLAND

来源：

PHYSICAL REVIEW LETTERS | 1993年 / 70卷 / 13期

关键词：

D O I：

10.1103/PhysRevLett.70.1944

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We have constructed a large database of 171 first-principles total energy calculations of aluminum structures with coordination number ranging from 0 to 12 and nearest neighbor distance from 2.0 to 5.7 angstrom. These calculations throw quantitative light on the nature of metallic bonding. We have tested a large range of ''glue'' models with this database: none gives a rms error less than 0.10 eV per atom. We attribute this minimum error to bonding effects beyond the glue formalism, and as such it sets the ultimate reliability of any glue scheme.

引用

页码：1944 / 1947

页数：4

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