Analysis of the electronic structure of intermetallic compounds, and application to structural defects in B2 phases

被引：31

作者：

Börnsen, N ^{[1
]}

Bester, G ^{[1
]}

Meyer, B ^{[1
]}

Fähnle, M ^{[1
]}

机构：

[1] Max Planck Inst Met Res, D-70569 Stuttgart, Germany

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2000年 / 308卷

关键词：

intermetallic compounds; structural defects; electronic structure analysis; ab-initio electron theory; transition-metal aluminides;

D O I：

10.1016/S0925-8388(00)00984-1

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：

A general calculational scheme is described to analyse the stability and the defect energetics of intermetallic compounds in terms of a chemical language for the bonding properties. To do this, the contribution to the total energy of bonding and antibonding hybrid states between atom-localized orbitals is determined. This scheme is used to test the general assumption that in the B2 phases TMAl (where TM is a transition metal atom) the defect energetics may be mainly traced back to the properties of the TM-d-Al-sp bonds. By calculations for FeAl, CoAl and NiAl it is shown that this simple conception is not valid and that the defect energetics are determined by the net effect of many competing energetic contributions of comparable size. (C) 2000 Elsevier Science S.A. All rights reserved.

引用

页码：1 / 14

页数：14

共 23 条

[1] LINEAR METHODS IN BAND THEORY [J].