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About the Reliability of CALPHAD Predictions in Multicomponent Systems

1
CNRS, Université de Bordeaux, ICMCB, UMR 5026, F-33600 Pessac, France
2
Bordeaux INP, ENSCBP, F-33600 Pessac, France
3
Air Force Research Laboratory, Materials and Manufacturing Directorate, Wright-Patterson AFB, OH 45433, USA
*
Author to whom correspondence should be addressed.
Entropy 2018, 20(12), 899; https://doi.org/10.3390/e20120899
Received: 19 October 2018 / Revised: 14 November 2018 / Accepted: 22 November 2018 / Published: 24 November 2018
(This article belongs to the Special Issue New Advances in High-Entropy Alloys)
This study examines one of the limitations of CALPHAD databases when applied to high entropy alloys and complex concentrated alloys. We estimate the level of the thermodynamic description, which is still sufficient to correctly predict thermodynamic properties of quaternary alloy systems, by comparing the results of CALPHAD calculations where quaternary phase space is extrapolated from binary descriptions to those resulting from complete binary and ternary interaction descriptions. Our analysis has shown that the thermodynamic properties of a quaternary alloy can be correctly predicted by direct extrapolation from the respective fully assessed binary systems (i.e., without ternary descriptions) only when (i) the binary miscibility gaps are not present, (ii) binary intermetallic phases are not present or present in a few quantities (i.e., when the system has low density of phase boundaries), and (iii) ternary intermetallic phases are not present. Because the locations of the phase boundaries and possibility of formation of ternary phases are not known when evaluating novel composition space, a higher credibility database is still preferable, while the calculations using lower credibility databases may be questionable and require additional experimental verification. We estimate the level of the thermodynamic description which would be still sufficient to correctly predict thermodynamic properties of quaternary alloy systems. The main factors affecting the accuracy of the thermodynamic predictions in quaternary alloys are identified by comparing the results of CALPHAD calculations where quaternary phase space is extrapolated from binary descriptions to those resulting from ternary system descriptions. View Full-Text
Keywords: alloy design; structural metals; multi-principal element alloys; CALPHAD alloy design; structural metals; multi-principal element alloys; CALPHAD
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Gorsse, S.; Senkov, O.N. About the Reliability of CALPHAD Predictions in Multicomponent Systems. Entropy 2018, 20, 899.

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