Title: Theoretical calculation of thermodynamic data for bcc binary alloys with the embedded-atom method
Abstract: The dilute-limit heats of solution for all binary alloys of six bcc transition metals (V, Nb, Ta, Mo, W, and Fe) have been calculated with the analytic embedded-atom model for bcc pure metals by Johnson and Oh. Cubic equations are proposed and used for providing a smooth cutoff for the calculated potential and electron density functions between second- and third-nearest neighbors in the calculation. The heats of formation for all of the binary alloys of these six bcc metals for the whole compositional range and the intermetallic compounds ${\mathit{A}}_{3}$B, AB, and ${\mathit{AB}}_{3}$ are also calculated. The dilute-limit heats of solution are generally in agreement with available experimental values except for Ta in W and W in Ta. The heats of formation agree well with available experimental data, ab initio calculations by Colinet, Beesound, and Pasturrel, and thermodynamic calculations with the Miedema model for Mo-Ta, Mo-Nb, and Fe-V. The heats of formation are in good agreement with thermodynamic calculations with the Miedema model for W-V, Nb-V, Ta-V, Fe-W, Mo-W, Ta-Nb, Fe-Nb, Fe-Ta, and Mo-V alloy systems. There are, however, significant differences between the heats of formation for the present work and calculations with the Miedema model for the Ta-W, Nb-W, and Fe-Mo alloy systems.
Publication Year: 1993
Publication Date: 1993-08-01
Language: en
Type: article
Indexed In: ['crossref', 'pubmed']
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Cited By Count: 112
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