An iterative optimization of interstitial chemical potential under partial equilibrium assumption produces thermodynamically consistent interstitial concentration maps from substitutional microscopy data and bulk measurements.
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cond-mat.mtrl-sci 2years
2026 2verdicts
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Implements thermodynamic models for pure elements from 0 K in PyCalphad and ESPEI, remodeling 41 elements with MCMC uncertainty quantification to support improved CALPHAD descriptions.
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Iterative Thermodynamic Augmentation of Spatially Resolved Analytic Microscopy for Fast-Diffusing Solutes
An iterative optimization of interstitial chemical potential under partial equilibrium assumption produces thermodynamically consistent interstitial concentration maps from substitutional microscopy data and bulk measurements.
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Thermodynamic Modeling of Pure Elements from 0 K with Uncertainty Quantification using PyCalphad and ESPEI
Implements thermodynamic models for pure elements from 0 K in PyCalphad and ESPEI, remodeling 41 elements with MCMC uncertainty quantification to support improved CALPHAD descriptions.