Effective formation energies of atomic defects in DO3-Fe3Al: an ab-initio study

被引：37

作者：

Mayer, J ^{[1
]}

Meyer, B ^{[1
]}

Oehrens, JS ^{[1
]}

Bester, G ^{[1
]}

Bornsen, N ^{[1
]}

Fahnle, M ^{[1
]}

机构：

[1] MAX PLANCK INST MET RES,D-70569 STUTTGART,GERMANY

来源：

INTERMETALLICS | 1997年 / 5卷 / 08期

关键词：

iron aluminides (based on Fe3Al); defects; point defects; ab-initio calculations;

D O I：

10.1016/S0966-9795(97)00038-1

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：

The effective formation energies of atomic defects in D0(3)-Fe3Al are determined within the framework of a grand-canonical statistical method. The grand-canonical defect formation energies entering this method are calculated by the ab-initio mixed-basis pseudopotential method. Thermal vacancies appear on the alpha sublattice of the Fe atoms with an effective formation energy of 1.25 eV and on the Al sublattice (about 1.4 eV). The structural defects are Al antisite atoms on the gamma sublattice of the Fe atoms or Fe antisite atoms on the Al sublattice. (C) 1997 Elsevier Science Limited.

引用

页码：597 / 600

页数：4

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