Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1558802 | Calphad | 2016 | 18 Pages |
Abstract
The phase relations and thermodynamic properties of the Al-Co-Cr, Al-Co-Ni, Co-Cr-Ni ternary alloys are investigated using first principles calculations based on DFT (density functional theory). Their thermodynamic descriptions are developed by means of the CALPHAD (calculations of phase diagrams) method using experimental and computational data from the present work and the literature. Emphasis is placed on modeling the A2, B2, fcc-γ, L12-γⲠand tetragonal-Ï phases in the temperature range of 1173-1623 K. Liquid, A2 and fcc-γ phases are modeled using substitutional solution descriptions. A partitioning model is then used for the γ/γⲠand A2/B2 phases to effectively describe the order-disorder transitions. The critically assessed thermodynamic descriptions describe all experimentally determined phase equilibria data well. A2/B2 transitions are also shown to agree well with previous experimental findings in the Al-Co-Cr ternary system.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
Xuan L. Liu, Greta Lindwall, Thomas Gheno, Zi-Kui Liu,