Bayesian strategies for uncertainty quantification of the thermodynamic properties of materials

Journal Article · 12 June 2019 · International Journal of Engineering Science

DOI: https://doi.org/10.1016/j.ijengsci.2019.05.011 · OSTI ID:1526026

Paulson, Noah H.  ^[1]; Jennings, Elise ^[1]; Stan, Marius ^[1]

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1. Argonne National Lab. (ANL), Lemont, IL (United States)

Reliable models of the thermodynamic properties of materials are critical for industrially relevant applications that require a good understanding of equilibrium phase diagrams, thermal and chemical transport, and microstructure evolution. The goal of thermodynamic models is to capture data from both experimental and computational studies and then make reliable predictions when extrapolating to new regions of parameter space. These predictions will be impacted by artifacts present in real data sets such as outliers, systematic errors, and unreliable or missing uncertainty bounds. Such issues increase the probability of the thermodynamic model producing erroneous predictions. We present a Bayesian framework for the selection, calibration, and quantification of uncertainty of thermodynamic property models. The modular framework addresses numerous concerns regarding thermodynamic models including thermodynamic consistency, robustness to outliers, and systematic errors by the use of hyperparameter weightings and robust Likelihood and Prior distribution choices. Furthermore, the framework’s inherent transparency (e.g. our choice of probability functions and associated parameters) enables insights into the complex process of thermodynamic assessment. We introduce these concepts through examples where the true property model is known. Additionally, we demonstrate the utility of the framework through the creation of a property model from a large set of experimental specific heat and enthalpy measurements of Hafnium metal from 0 to 4900K.

• Research Organization: Argonne National Lab. (ANL), Argonne, IL (United States)
• Sponsoring Organization: National Institute of Standards and Technology (NIST), Center for Hierarchical Materials Design (CHiMaD); USDOE
• Grant/Contract Number: AC02-06CH11357
• OSTI ID: 1526026
• Alternate ID(s): OSTI ID: 1703180
• Journal Information: International Journal of Engineering Science, Journal Name: International Journal of Engineering Science Journal Issue: C Vol. 142; ISSN 0020-7225
• Publisher: ElsevierCopyright Statement
• Country of Publication: United States
• Language: English