Toward multi-principal component alloy discovery: Assessment of CALPHAD thermodynamic databases for prediction of novel ternary alloy systems

CALPHAD databases have traditionally been developed for investigation of single-principal component alloys. With the advent of batch processing capability, engineering teams have proposed using these models to systematically explore compositional space for multiprincipal element systems. However, th...

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Bibliographic Details
Published in:Journal of materials research 2018-10, Vol.33 (19), p.3204-3217
Main Authors: Wertz, Katelun N., Miller, Jonathan D., Senkov, Oleg N.
Format: Article
Language:English
Subjects:
Accuracy
Alloy development
Alloy systems
Aluminum
Applied and Technical Physics
Batch processing
Binary systems
Biomaterials
Computer simulation
Descriptions
Energy
Entropy
Equilibrium
Free energy
Inorganic Chemistry
Materials Engineering
Materials research
Materials Science
Nanotechnology
Phase diagrams
Phase equilibria
Phase transitions
Solid solutions
Subsystems
Ternary alloys
Ternary systems
Thermodynamics
Titanium alloys
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Summary:CALPHAD databases have traditionally been developed for investigation of single-principal component alloys. With the advent of batch processing capability, engineering teams have proposed using these models to systematically explore compositional space for multiprincipal element systems. However, the uncertainty of phase equilibria predictions outside of traditional compositional bounds has yet to be evaluated. This study assesses the current capabilities of commercially available CALPHAD databases to predict phase equilibria within ternary phase space as a function of the number of full binary system descriptions contained within the thermodynamic databases, the spatial location in compositional space relative to subsystem descriptions, and the specific database used. A strong correlation was observed between the fraction of subsystem descriptions available for the free energy calculation and the accuracy of phase predictions in undefined ternary space. The accuracy of equilibria predictions degraded with increased compositional extrapolation from defined subsystems.
ISSN:0884-2914
2044-5326
DOI:10.1557/jmr.2018.61