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Thermodynamic modeling of the Al-C-Mn system supported by ab initio calculations.
- Source :
-
CALPHAD . Mar2018, Vol. 60, p222-230. 9p. - Publication Year :
- 2018
-
Abstract
- A CALPHAD-type thermodynamic assessment of the Al-C-Mn system was carried out in the present work. Special attention was paid to the ternary κ-phase with the aid of ab initio calculations. The enthalpies of formation at 0 K of all end-members of the κ phase were derived from the ab initio calculations and utilized in the present optimization. The κ phase was modeled as an ordered form of the fcc structure for the substitutional sub-lattices, employing the following formula within the framework of compound energy formalism: (Al,Mn) 0.25 (Al,Mn) 0.25 (Al,Mn) 0.25 (Al,Mn) 0.25 (C,Va) 0.25 . With the present optimized model parameters, the wide homogeneity range of the κ phase was reproduced satisfactorily. Comparison between the predicted and measured phase equilibria as well as the ab initio calculation results validates the present optimized model parameters. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 03645916
- Volume :
- 60
- Database :
- Academic Search Index
- Journal :
- CALPHAD
- Publication Type :
- Academic Journal
- Accession number :
- 128167108
- Full Text :
- https://doi.org/10.1016/j.calphad.2018.01.007