First principle calculations of the κ-Fe3AlC perovskite and iron-aluminium intermetallics

被引：74

作者：

Connetable, D. ^{[1
]}

Maugis, P. ^{[1
,2
]}

机构：

[1] ENSIACET, CNRS, UPS, CIRIMAT,INPT, F-31077 Toulouse, France

[2] Arcelor Res, F-57283 Maizieres Les Metz, France

来源：

INTERMETALLICS | 2008年 / 16卷 / 03期

关键词：

ab initio calculations; iron alummides; based on Fe3Al; elastic properties; electronic structure; calculation;

D O I：

10.1016/j.intermet.2007.09.011

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：

We present first principle calculations of the structural, electronic, magnetic, vibrational and elastic properties of the kappa-Fe3AlC perovskite, within the ab initio formalisms of the Density Functional Theory (DFT) and the linear response theory of the DFT. These properties are compared with those of the intermetallic Fe3Al-Ll(2) isostructural phase of kappa, permitting to interpret the role of the carbon element. We also discuss the influence of the spin effects (GGA and SGGA approaches) on the vibrational properties of some Fe-Al intermetallics. (C) 2007 Elsevier Ltd. All rights reserved.

引用

页码：345 / 352

页数：8

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