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Published August 1, 2019 | public
Journal Article

Quantified Uncertainty in Thermodynamic Modeling for Materials Design

Abstract

Phase fractions, compositions and energies of the stable phases as a function of macroscopic composition, temperature, and pressure (X-T-P) are the principle correlations needed for the design of new materials and improvement of existing materials. They are the outcomes of thermodynamic modeling based on the CALculation of PHAse Diagrams (CALPHAD) approach. The accuracy of CALPHAD predictions vary widely in X-T-P space due to experimental error, model inadequacy and unequal data coverage. In response, researchers have developed frameworks to quantify the uncertainty of thermodynamic property model parameters and propagate it to phase diagram predictions. In most previous studies, uncertainty was represented as intervals on phase boundaries (with respect to composition or temperature) and was unable to represent the uncertainty in invariant reactions or in the stability of phase regions. In this work, we propose a suite of tools that leverages samples from the multivariate model parameter distribution to represent uncertainty in forms that surpass previous limitations and are well suited to materials design. These representations include the distribution of phase diagrams and their features, as well as the dependence of phase stability and the distributions of phase fraction, composition, activity and Gibbs energy on X-T-P location - irrespective of the total number of components. Most critically, the new methodology allows the material designer to interrogate a certain composition and temperature domain and get in return the probability of different phases to be stable, which can positively impact materials design.

Additional Information

© 2019 Acta Materialia Inc. Published by Elsevier Ltd. Received 29 January 2019, Revised 9 April 2019, Accepted 8 May 2019, Available online 11 May 2019. N.H.P and M.S acknowledge financial support from awards 70NANB14H012 and 70NANB19H005 from U.S. Department of Commerce, National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design (CHiMaD), and Laboratory Directed Research and Development (LDRD) funding from Argonne National Laboratory, provided by the Director, Office of Science, of the U.S. Department of Energy under Contract No. DE-AC02-06CH11357. R.O. acknowledges financial support from NASA's Science Mission Directorate and Space Technology Mission Directorate through the Game Changing Development program under Prime Contract #80NM0018D0004, and the Space Technology Office at the Jet Propulsion Laboratory, California Institute of Technology. B.B. and Z.K.L acknowledge financial support from the NASA Space Technology Research Fellowship under grant number 80NSSC18K1168, the National Research Trainee Fellowship under grant DGE-1449785 from the National Science Foundation, and the Department of Energy under grant DE-FE003155.

Additional details

Created:
August 22, 2023
Modified:
October 20, 2023