Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Uncertainty Quantification of First Principles Computational Phase
  Diagram Predictions of Li-Si System Via Bayesian Sampling   In this work, an assessment of the CALPHAD method trained on only density
functional theory (DFT) data is performed for the Li-Si binary system, as a
case study. Using a parameter sampling approach based on the Bayesian Error
Estimation Functional (BEEF-vdW) exchange-correlation potential. By using
built-in ensemble of functionals from BEEF-vdW, the uncertainties of the Gibbs
Free Energy fitting parameters are obtained and can be propagated to the
resulting phase diagram. To find the best fitting form of the CALPHAD model, we
implement a model selection step using the Bayesian information criterion
(BIC). Applying the best selected CALPHAD model from the DFT calculation, to
other sampled BEEF functionals, an ensemble of CALPHAD models is generated
leading to an ensemble of phase diagram predictions. The resulting phase
diagrams are then compiled into a single-phase diagram representing the most
probable phase predicted as well as a quantitative metric of confidence for the
prediction. This treatment of uncertainty resulting from DFT provides a
rigorous way to ensure the correlated errors of DFT is accounted for in the
estimation of uncertainty. From the phase diagram, we have determined
intercalation voltages for lithiated silicon. In combination, we can generate a
better understanding of the phase transitions and voltage profile to make a
more analysis-informed prediction for experiments and the performance of
Si-anodes within batteries.

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The categories of this paper are: eess
0
The categories of this paper are: hep-ph
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The categories of this paper are: chao-dyn
28
The categories of this paper are: alg-geom
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The categories of this paper are: patt-sol
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The categories of this paper are: q-alg
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The categories of this paper are: solv-int
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The categories of this paper are: gr-qc
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The categories of this paper are: chem-ph
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The categories of this paper are: dg-ga
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The categories of this paper are: comp-gas
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The categories of this paper are: q-fin
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The categories of this paper are: plasm-ph
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The categories of this paper are: nucl-th
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The categories of this paper are: q-bio
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The categories of this paper are: bayes-an