Quantified uncertainty in thermodynamic modeling for materials design

Noah H. Paulson, Brandon J. Bocklund, Richard A. Otis, Zi-kui Liu, Marius Stan

Research output: Contribution to journalArticle

1 Citation (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)9-15
Number of pages7
JournalActa Materialia
Volume174
DOIs
StatePublished - Aug 1 2019

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Thermodynamics
Chemical analysis
Phase diagrams
Phase stability
Phase boundaries
Gibbs free energy
Temperature
Thermodynamic properties
Uncertainty

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys

Cite this

Paulson, Noah H. ; Bocklund, Brandon J. ; Otis, Richard A. ; Liu, Zi-kui ; Stan, Marius. / Quantified uncertainty in thermodynamic modeling for materials design. In: Acta Materialia. 2019 ; Vol. 174. pp. 9-15.
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Quantified uncertainty in thermodynamic modeling for materials design. / Paulson, Noah H.; Bocklund, Brandon J.; Otis, Richard A.; Liu, Zi-kui; Stan, Marius.

In: Acta Materialia, Vol. 174, 01.08.2019, p. 9-15.

Research output: Contribution to journalArticle

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