Journal
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
Volume 26, Issue 4, Pages 573-582Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/S0364-5916(02)80009-8
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First-principles calculations of the total energies of A2 iron and Aluminum, B2 (FeAl), B32 (FeAl) and D0(3) (Fe3Al and FeAl3) compounds were performed in the frame of density functional theory (DFT) using the Full Potential - Linear Augmented Plane Wave method (FP-LAPW). These results have been used to obtain formation energies of the respective ground states. The calculated formation energies of the D0(3) (Fe3Al) and B2 (FeAl) compounds show excellent agreement with available calorimetric data on standard enthalpies of formation of Fe-Al alloys up to 50 at.% aluminum. As the Fe-Al system has a controversial magnetic behavior when described by ab-initio methods in the DFT, this agreement is remarkable. (C) 2003 Elsevier Science Ltd. All rights reserved.
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