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Ab Initio Calculations of Phase Stabilities in the Fe-Al-C System and CALPHAD-Type Assessment of the Iron-Rich Corner

Maugis, Philippe and Lacaze, Jacques and Besson, Rémy and Morillo, J. Ab Initio Calculations of Phase Stabilities in the Fe-Al-C System and CALPHAD-Type Assessment of the Iron-Rich Corner. (2006) Metallurgical and Materials Transactions A, vol. 37 (n° 12). pp. 3397-3401. ISSN 1073-5623

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Official URL: http://dx.doi.org/10.1007/s11661-006-1032-8

Abstract

The goal of this article is to improve the description of the Fe-Al-C phase diagram through the density-functional theory (DFT) calculation of the Fe3AlC compound. Several binary stoichiometric compounds in the iron-rich part of the ternary Fe-Al-C system and the ternary stoichiometric carbide Fe3AlC are studied ab initio. The results in terms of lattice parameter, bulk modulus, magnetization, and enthalpy of formation are compared with the calculated values available in the literature. Via a fitted entropy of formation of the ternary carbide, the Gibbs energy of formation of this compound is evaluated as a function of temperature. A CALPHAD-type procedure is then used to calculate ternary Gibbs isotherms at 800 °C, 1000 °C, and 1200 °C. The isotherms are compared with the experimental data of the literature.

Item Type:Article
Additional Information:Thanks to Springer Verlag editor. The definitive version is available at http://www.springerlink.com The original PDF of the article can be found at Metallurgical and Materials Transactions A website : http://www.springerlink.com/content/120437/?p=248ef9ba52054e32930cdff7068af752&pi=0
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:Other partners > EDF (FRANCE)
Other partners > Ecole Nationale Supérieure de Chimie de Lille - ENSCL (FRANCE)
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
Other partners > Université des Sciences et Technologies de Lille - USTL (FRANCE)
Laboratory name:
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Deposited By:Celine Cabaup

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