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

Published online by Cambridge University Press:  08 May 2018

Katelun N. Wertz ,
Jonathan D. Miller  and
Oleg N. Senkov
Katelun N. Wertz*
Affiliation:
Materials and Manufacturing Directorate, Air Force Research Laboratory, Wright-Patterson AFB, Ohio 45433, USA
Jonathan D. Miller
Affiliation:
Materials and Manufacturing Directorate, Air Force Research Laboratory, Wright-Patterson AFB, Ohio 45433, USA
Oleg N. Senkov
Affiliation:
UES, Inc., Dayton, Ohio 45432, USA
*
a)Address all correspondence to this author. e-mail: katelun.wertz@us.af.mil
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Abstract

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.

Keywords

alloyphase equilibriasimulation
Type
Article
Information
Journal of Materials Research , Volume 33 , Issue 19: Focus Issue: Fundamental Understanding and Applications of High-Entropy Alloys , 14 October 2018 , pp. 3204 - 3217
Copyright
Copyright © Materials Research Society 2018 

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Footnotes

Contributing Editor: Michael C. Gao

References

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