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First principle calculations of the k-Fe3AlC perovskite and ironealuminium intermetallics

Connétable, Damien and Maugis, Philippe First principle calculations of the k-Fe3AlC perovskite and ironealuminium intermetallics. (2008) Intermetallics, vol. 16 (n° 3). pp. 345-352. ISSN 0966-9795

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Official URL: http://dx.doi.org/10.1016/j.intermet.2007.09.011

Abstract

We present first principle calculations of the structural, electronic, magnetic, vibrational and elastic properties of the k-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-L12 isostructural phase of k, 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 FeeAl intermetallics.

Item Type:Article
Additional Information:Thanks to Elsevier editor. The definitive version is available at http://www.sciencedirect.com The original PDF of the article can be found at Intermetallics website : http://www.sciencedirect.com/science/journal/09669795
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution: Université de Toulouse > Institut National Polytechnique de Toulouse - INPT
Other partners > Arcelor Mittal Research (FRANCE)
Université de Toulouse > Université Paul Sabatier-Toulouse III - UPS
French research institutions > Centre National de la Recherche Scientifique - CNRS
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Deposited By: Celine Cabaup
Deposited On:16 Apr 2009 12:04

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