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cond-mat.mtrl-sci2026
Thermodynamic Modeling of Pure Elements from 0 K with Uncertainty Quantification using PyCalphad and ESPEI
Alexander Richter, Abdulmonem Obaied, Irina Roslyakova +3
Thermodynamic modeling of pure elements is the foundation of the CALPHAD modeling of engineering materials. Recently, multiple physics-based models have been proposed to describe G…
cond-mat.mtrl-sci2019
ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: application to Cu-Mg
Brandon Bocklund, Richard Otis, Aleksei Egorov +3
The software package ESPEI has been developed for efficient evaluation of thermodynamic model parameters within the CALPHAD method. ESPEI uses a linear fitting strategy to paramete…