The zentropy approach receives a statistical-physics foundation via recursive entropy maximization, yielding partition functions for coarse-grained configurations and clarifying temperature-dependent states in thermodynamic systems.
Thermodynamic properties of al, ni, nial, and ni3al from first-principles calculations
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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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Recursive entropy in thermodynamics: expounding the statistical-physics basis of the zentropy approach
The zentropy approach receives a statistical-physics foundation via recursive entropy maximization, yielding partition functions for coarse-grained configurations and clarifying temperature-dependent states in thermodynamic systems.
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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.