CALPHAD Uncertainty Quantification and TDBX

CALPHAD uncertainty quantification (UQ) is the foundation of materials design with quantified confidence. We report a framework and software packages to enable CALPHAD UQ assessment and calculation using commercial CALPHAD software (Thermo-Calc). This Bayesian inference framework is coupled with a M...

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Bibliographic Details
Published in:JOM (1989) Vol. 73; no. 1; pp. 116 - 125
Main Authors: Lin, Yu, Saboo, Abhinav, Frey, Ramón, Sorkin, Sam, Gong, Jiadong, Olson, Gregory B., Li, Meng, Niu, Changning
Format: Journal Article
Language:English
Published: New York Springer US 01.01.2021
Springer Nature B.V
Subjects:
Algorithms
Augmenting Physics-based Models in ICME with Machine Learning and Uncertainty Quantification
Bayesian analysis
Chemistry/Food Science
Data points
Design parameters
Earth Sciences
Engineering
Enthalpy
Environment
Expected values
Ground truth
Hypothesis testing
Markov analysis
Markov chains
Physics
Software packages
Solidification
Source code
Statistical inference
Thermodynamics
Uncertainty
ISSN:1047-4838, 1543-1851
Online Access:Get full text
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Summary:CALPHAD uncertainty quantification (UQ) is the foundation of materials design with quantified confidence. We report a framework and software packages to enable CALPHAD UQ assessment and calculation using commercial CALPHAD software (Thermo-Calc). This Bayesian inference framework is coupled with a Markov chain Monte Carlo algorithm to establish uncertainty traces with a given thermodynamic database file (TDB) and corresponding experimental data points. This general framework is demonstrated with the Ni–Cr binary system. The algorithm is firstly validated on synthetic data with known ground truth. Then it is applied to real experimental data to generate posterior traces. We develop a file format named TDBX, which provides a single source of truth by combining the original TDB content and the traces for each assessed Gibbs energy parameter. CALPHAD UQ calculations are performed based on the TDBX file, from which uncertainties for phase boundaries, enthalpy curves, and solidification range are collected as examples of basic design parameters. This TDBX file with corresponding scripts are made open-source. The combination of CALPHAD UQ assessments and calculations connected by TDBX supports uncertainty-assisted modeling, enabling the integrated application of modern design with uncertainty methodologies to computational materials design.
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ISSN:1047-4838
1543-1851
DOI:10.1007/s11837-020-04405-z