2019
DOI: 10.1088/1361-651x/ab08c3
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Uncertainty quantification and propagation in CALPHAD modeling

Abstract: Design is about making decisions bounded by a quantifiable degree of certainty. In the context of alloy design, Integrated Computational Materials Engineering (ICME) provides the framework whereby performance requirements are ultimately transformed into alloy/processing specifications through the combination of (complex) computational models connecting processstructure-property-performance relationships and experiments. Most ICME approaches consider the models used as deterministic and thus do not provide the … Show more

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Cited by 17 publications
(7 citation statements)
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“…For example, we can say that solid Li is stable at low temperatures and Li 12 Si 7 is very unlikely to be stable according to the c-value of the UQ phase diagram. In the previous uncertainty phase diagram found in literature, 9,45 only the uncertainty range of a specific phase is given. Therefore, in this uncertainty phase diagram, it can not only give the uncertainty range but also give the occurrence probability compared with the uncertainty phase diagrams in P. Honarmandi et al's work 9 .…”
Section: Resultsmentioning
confidence: 99%
See 1 more Smart Citation
“…For example, we can say that solid Li is stable at low temperatures and Li 12 Si 7 is very unlikely to be stable according to the c-value of the UQ phase diagram. In the previous uncertainty phase diagram found in literature, 9,45 only the uncertainty range of a specific phase is given. Therefore, in this uncertainty phase diagram, it can not only give the uncertainty range but also give the occurrence probability compared with the uncertainty phase diagrams in P. Honarmandi et al's work 9 .…”
Section: Resultsmentioning
confidence: 99%
“…In CALPHAD, the uncertainty can be propagated from the model parameters to Gibbs free energy, then to the phase diagram. In previous work incorporating uncertainty within phase diagram predictions, as discussed above, Markov Chain Monte Carlo (MCMC) sampling approach has conventionally been used to obtain plausible optimum values and uncertainties of the parameters 9,45 . This propagation of uncertainty assumes that the errors in the prediction of two materials from DFT are independent of one another.…”
Section: Methodsmentioning
confidence: 99%
“…CALPHAD assessments have mostly been deterministic, giving a single value for the parameters, without specifying any uncertainty of the parameters. Although there have been some early works, the topic of uncertainty quantification and propagation in CALPHAD has only gained momentum in recent years, often adopting the Bayesian framework [11]. As the accuracy of the thermodynamic database determines the reliability of the calculated results, the determination of the uncertainty in CALPHAD helps to understand how strongly one can rely on results from thermodynamic simulations.…”
Section: Uncertainty Quantification In Calphad Modelingmentioning
confidence: 99%
“…However, the predicted thermodynamic properties are mainly reliable for lower binary and ternary systems such as CaO–SiO 2 , 33 CaO–SiO 2 –Al 2 O 3 , 34 CaO–SiO 2 –ZrO 2 , 35 and SiO 2 –Al 2 O 3 –TiO 2 , 36 while the calculated thermodynamic information for high-order systems is still far from sufficient due to the lack of accurate experimental data. 37 , 38 It is then necessary to conduct basic thermodynamic studies to lay the foundation for further comprehensive construction of the basalt oxide thermodynamic databases.…”
Section: Introductionmentioning
confidence: 99%
“…21 The optimized industrial parameters corresponding to the varying oxide 36 while the calculated thermodynamic information for high-order systems is still far from sufficient due to the lack of accurate experimental data. 37,38 It is then necessary to conduct basic thermodynamic studies to lay the foundation for further comprehensive construction of the basalt oxide thermodynamic databases. Therefore, a long-term project for the fundamental thermodynamic investigation of the equilibrium phase relations has been proposed for the efficient production of CBFs.…”
Section: Introductionmentioning
confidence: 99%